!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! ! This CHEMKIN mechanism file is part of the ! ! Supplemental Material for ! ! ! ! An updated experimental and kinetic modeling study of n-heptane oxidation ! ! ! ! Kuiwen Zhang 1, Colin Banyon 1, John Bugler 1, Henry J. Curran 1* ! ! Anne Rodriguez,2 Olivier Herbinet,2 Frédérique Battin-Leclerc2 ! ! Christine B'Chir3, Karl Alexander Heufer3 ! ! ! ! 1 School of Chemistry, National University of Ireland Galway, Ireland ! ! 2 Laboratoire Réactions et Génie des Procédés, CNRS, Université de Lorraine, ! ! ENSIC, 1, rue Grandville, BP 20451, 54001 Nancy Cedex, France ! ! 3 Physico-Chemical Fundamentals of Combustion (PCFC), RWTH Aachen University, ! ! Schinkelstr. 8, 52062 Aachen ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ELEMENTS C H N O AR HE END !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SPECIES !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: DILUENTS !\MODSUBMECHS: AR N2 HE !\END_SPECIES_MODULE: DILUENTS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \H2_O2 !\MODSUBMECHS: \H2 \O2 \H2O \H2O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \H2 !------------------------------------------------------------------------------ !\PYROSPEC: H2 H !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \O2 !------------------------------------------------------------------------------ !\PYROSPEC: O2 O !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \H2O !------------------------------------------------------------------------------ !\PYROSPEC: H2O OH OHV !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \H2O2 !------------------------------------------------------------------------------ !\PYROSPEC: H2O2 HO2 !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C1 !\MODSUBMECHS: \CO \CH4 \CH3OH \CH2O !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \CO !------------------------------------------------------------------------------ !\PYROSPEC: CO CO2 !\OXIDSPEC: HOCO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH4 !------------------------------------------------------------------------------ !\PYROSPEC: CH4 CH3 CH2 CH2(S) C CH CHV !\OXIDSPEC: CH3O2H CH3O2 CH2O2H !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH3OH !------------------------------------------------------------------------------ !\PYROSPEC: CH3OH CH3O CH2OH !\OXIDSPEC: !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH2O !------------------------------------------------------------------------------ !\PYROSPEC: CH2O HCO HCOH !\OXIDSPEC: HO2CHO HOCH2O2H HOCH2O2 OCH2O2H HOCH2O O2CHO HOCHO OCHO !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C1 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C2 !\MODSUBMECHS: \C2H6 \CH3CHO \CH2CO \C2H4 \C2H2 \C2H5OH \CH3OCH3 \CH3OCHO !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \C2H6 !------------------------------------------------------------------------------ !\PYROSPEC: C2H6 C2H5 !\OXIDSPEC: C2H5O2H C2H5O2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H4 !------------------------------------------------------------------------------ !\PYROSPEC: C2H4 C2H3 !\OXIDSPEC: CHOCHO C2H3OOH C2H3OO CHCHO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H2 !------------------------------------------------------------------------------ !\PYROSPEC: C2H2 C2H H2CC !\OXIDSPEC: !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H5OH !------------------------------------------------------------------------------ !\PYROSPEC: C2H5OH C2H5O PC2H4OH SC2H4OH !\OXIDSPEC: O2C2H4OH C2H4O2H C2H4O1-2 C2H3O1-2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH3CHO !------------------------------------------------------------------------------ !\PYROSPEC: CH3CHO CH3CO CH2CHO !\OXIDSPEC: O2CH2CHO HO2CH2CO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H3OH !------------------------------------------------------------------------------ !\PYROSPEC: C2H3OH C2H2OH !\OXIDSPEC: !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH2CO !------------------------------------------------------------------------------ !\PYROSPEC: CH2CO HCCO HCCOH !\OXIDSPEC: !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \ACID !------------------------------------------------------------------------------ !\PYROSPEC: !\OXIDSPEC: CH3CO3H CH3CO3 CH3CO2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH3OCH3 !------------------------------------------------------------------------------ !\PYROSPEC: CH3OCH3 CH3OCH2 !\OXIDSPEC: CH3OCH2O2H CH3OCH2O2 CH2OCH2O2H O2CH2OCH2O2H HO2CH2OCHO OCH2OCHO HOCH2OCO CH3OCH2O !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH3OCHO !------------------------------------------------------------------------------ !\PYROSPEC: CH3OCHO CH3OCO CH2OCHO !\OXIDSPEC: !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C3 !\MODSUBMECHS: \CH3COCH3 \C2H3CHO \C2H5CHO \C3H8 \C3H6 \C3H4-A \C3H4-P !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \C3H8 !------------------------------------------------------------------------------ !\PYROSPEC: C3H8 IC3H7 NC3H7 !\OXIDSPEC: NC3H7O2H NC3H7O2 IC3H7O2H IC3H7O2 NC3H7O IC3H7O C3H6OOH1-2 C3H6OOH1-3 C3H6OOH2-1 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3KET12 C3KET13 C3H51-2,3OOH C3H52-1,3OOH C3H5O1-2OOH-3 C3H5O1-3OOH-2 C3H6O1-2 C3H6O1-3 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C3H6 !------------------------------------------------------------------------------ !\PYROSPEC: C3H6 C3H5-A C3H5-S C3H5-T CC3H6 !\OXIDSPEC: C3H5O CH2CHOCH2 CH3CHCHO AC4H7OOH C3H6OH1-2 CH3CHCO AC3H5OOH C3H6OH2-1 HOC3H6O2 SC3H5OH IC3H5OH C3H5OH CH2CCH2OH !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C3H4-A\C3H4-P !------------------------------------------------------------------------------ !\PYROSPEC: C3H4-P C3H4-A C3H3 CC3H4 C3H2 H2CCC(S) C3H2(S) C3H2C !\OXIDSPEC: PC3H4OH-2 SC3H4OH C3H3O C3H3O2H C2HCHO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H5CHO !------------------------------------------------------------------------------ !\PYROSPEC: C2H5CHO C2H5CO CH2CH2CHO C2H3CHO C2H3CO !\OXIDSPEC: !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH3COCH3 !------------------------------------------------------------------------------ !\PYROSPEC: CH3COCH3 CH3COCH2 !\OXIDSPEC: CH3COCH2O2 CH3COCH2O C3KET21 !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C3 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C4 !\MODSUBMECHS: \C4H10 \IC4H10 \IC4H8 \C4H8-1 \C4H8-2 \C4H6 \C4H612 \C4H6-2 \C4H4 \C4H2 \NC3H7CHO \C2H5COCH3 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \C4H10 !------------------------------------------------------------------------------ !\PYROSPEC: C4H10 PC4H9 SC4H9 !\OXIDSPEC: PC4H9O SC4H9O PC4H9O2 SC4H9O2 PC4H9O2H SC4H9O2H C4H8OOH1-2 C4H8OOH1-3 C4H8OOH1-4 C4H8OOH2-1 C4H8OOH2-3 C4H8OOH2-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C4H71-2,4OOH C4H72-1,3OOH C4H72-1,4OOH C4H71-2,3OOH C4H7O1-3OOH-4 C4H7O1-3OOH-2 C4H7O1-2OOH-4 C4H7O1-4OOH-2 C4H7O1-2OOH-3 C4H7O2-3OOH-1 C4H72-1OOH NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 C4H71-3OOH C4H71-3,4OOH C4H72-3,4OOH HO2CH2CHO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \IC4H10 !------------------------------------------------------------------------------ !\PYROSPEC: IC4H10 IC4H9 TC4H9 !\OXIDSPEC: TC4H9O IC4H9O IC4H8O IC3H7CHO IC3H7CO IC3H6CHO TC3H6CHO IC3H5CHO TC3H6O2CHO IC3H5O2HCHO TC3H6O2HCO TC3H6OCHO IC3H6CO IC3H5CO IC3H4CHO-A SC4H7OH-I IC4H9O2 TC4H9O2 IC4H8O2H-I IC4H8O2H-T TC4H8O2H-I CC4H8O IC4H8OOH-IO2 IC4H8OOH-TO2 TC4H8OOH-IO2 IC4KETII IC4KETIT TIC4H7Q2-I IIC4H7Q2-I IIC4H7Q2-T IC4H7OOH IC4H9O2H TC4H9O2H !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \IC4H8 !------------------------------------------------------------------------------ !\PYROSPEC: IC4H8 IC4H7 IC4H7-I1 !\OXIDSPEC: IC4H7O2 IC4H6OOH-I CCYCCOOC-T1 C2CYCOOC-I1 IC4H7O CVCYCCOC CCYC2OCO CCYCCOOC-I2 CHOIC3H6O IC3H5OOCH2 CCYCCO-T1 IC4H8OH-IT IC4H8OH-TI IC4H7OH IC4H8OH IC4H6OH TQJC4H8OH TQC4H8OI QC4H7OHP TQC4H7OHI CCY(CCO)COH C2CY(COC)OH IQJC4H8OH IC3H6OHCHO IQC4H8OT IQC4H7OHT CCY(CCOC)OH CH2COHCH2OOH TC3H6OH TQC4H7OHIO2 TQC4H7OHTO2 TQC4H7OHIQ-I TQC4H7OHIQ-P IC3H5COHQ CH2CQCOHQ IC3H5Q COHQCYC(COC) QCYC(CCOC)OH HOCOCQ(CH3)2 IQC4H7OHTO2 IQC4H8OTQ-I IQC4H7OHTQ-P CHOC(CH3)OHCH2Q CO(CH2OOH)2 CH3COCHO IC3H5OCH2 IC4H7OOCH3 IC4H7OOIC4H7 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C4H8-1\C4H8-2 !------------------------------------------------------------------------------ !\PYROSPEC: C4H8-1 C4H8-2 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H72-2 !\OXIDSPEC: C4H71-O PC4H8OH-2 SC4H8OH-1 SC4H8OH-3 C4H71-3OH C4H71-4OH C4H71-1OH C4H71-2OH C4H72-1OH C4H72-2OH SQC4H8OP PQC4H8OS PQC4H7OHS-3 NC4KET12OH SQC4H7OHS-4 SQC4H8OS NC4KET23OH SC4H8OH-3O2 CCY(COCC)OH C4H7O2-1 C4H6-1 AC3H5OCH2 SC3H5OCH2-1 C8H141-5,3-4 C8H141-5,3 C8H142-6 C8H131-5,3-4,TA C8H131-5,3,TA C8H131-5,3,SA C8H131-5,3,PA C8H132-6,SA C8H132-6,PA C6H101-3,3 C8H131-5,3-4,TAO C8H131-5,3,TAO C8H131-5,3,SAO C8H131-5,3,PAO C8H132-6,SAO C8H132-6,PAO C7H111-5,3,6P C7H111-5,1P C4H64,2-1OH C4H63,1-1OH C4H63,1-3OH C4H63,1-2OH C4H5OH-13 SQC4H7OHP-4 CY(CCCO)COH NC4KET21OH C2H5CHOHCO CH3COCOHCH3 C2H4COCH2OH CH3COHCO CH2COHCHO SQC4H7OHP-4O2 PQC4H7OHS-3O2 SQC4H7OHS-4O2 C4H7O2-1,3OOH NC4KET13OH-2 NC4KET24OH-1 NC4KET24OH-3 C4H6OHOOH1-4-3 C4H6OHOOH2-2-1 C4H6OHOOH1-3-4 C4H6OHOOH1-2-3 HOCH2CHO C4H71-4OOH C4H71-4O2 C4H61-3OOH4 C4H6O1-3OOH4 C4H6O2-1OOH4 HOCH2COCH2 HOCH2CO HOCHCHO PC3H4OH-3 PC3H4OH-1 CH3COCHOH SC2H2OH PC4H8OH-1 PC4H8OH-3 C4H7O1-4 PC4H8OH-4 SC4H8OH-2 CH2COHCO C4H72-2O2 C4H71-1O2 C4H71-2O2 C3H6OH1-1 PC4H8OH-2O2 SC4H8OH-1O2 C4H71-3OOCH3 C4H72-1OOCH3 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C4H6\C4H612\C4H6-2\C4H4\C4H2 !------------------------------------------------------------------------------ !\PYROSPEC: C4H6 C4H612 C4H6-2 C4H5-I C4H5-N C4H5-2 C4H4 C4H3-I C4H3-N C4H2 !\OXIDSPEC: C4H6O25 C2H3CHOCH2 C4H4O C4H6O23 CH2CHCHCHO H2C4O !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \NC3H7CHO !------------------------------------------------------------------------------ !\PYROSPEC: NC3H7CHO NC3H7CO C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 SC3H5CHO SC3H5CO !\OXIDSPEC: !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H5COCH3 !------------------------------------------------------------------------------ !\PYROSPEC: C2H5COCH3 C2H5COCH2 CH2CH2COCH3 CH3CHCOCH3 C2H3COCH3 !\OXIDSPEC: CH3CHOOCOCH3 CH2CHOOHCOCH3 !-------------------------------------------------------------------------- !------------------------------------------------------------------------------ !\SUBMECH: \C2H5CHCO !------------------------------------------------------------------------------ !\PYROSPEC: C2H5CHCO !\OXIDSPEC: !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C4 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C5 !\MODSUBMECHS: \NC5H12 \IC5H12 \NEOC5H12 \AC5H10 \BC5H10 \CC5H10 \B13DE2M \TC4H8CHO \PC4H8CHO-1\PC4H8CHO-2\PC4H8CHO-3 \C5H9O12-5\C5H9O13-5\C5H9O14-5\C5H9O23-1\C5H9O23-5\C5H9O24-1\NC3H7COCH3\C2H5COC2H5 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \NC5H12 !------------------------------------------------------------------------------ !\PYROSPEC: NC5H12 C5H11-1 C5H11-2 C5H11-3 !\OXIDSPEC: C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O-1 C5H11O-2 C5H11O-3 C5H10OOH1-2 C5H10OOH1-3 C5H10OOH1-4 C5H10OOH1-5 C5H10OOH2-1 C5H10OOH2-3 C5H10OOH2-4 C5H10OOH2-5 C5H10OOH3-1 C5H10OOH3-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H91-2,3OOH C5H91-2,4OOH C5H91-2,5OOH C5H91-3,4OOH C5H91-3,5OOH C5H91-4,5OOH C5H92-1,3OOH C5H92-1,4OOH C5H92-1,5OOH C5H92-3,4OOH C5H92-3,5OOH C5H92-4,5OOH C5H93-1,2OOH C5H93-1,4OOH C5H93-1,5OOH C5H93-2,4OOH C5H91-3OOH C5H91-4OOH C5H91-5OOH C5H92-1OOH C5H92-4OOH C5H92-5OOH C5H9O1-2OOH-3 C5H9O1-2OOH-4 C5H9O1-2OOH-5 C5H9O1-3OOH-2 C5H9O1-3OOH-4 C5H9O1-3OOH-5 C5H9O1-4OOH-2 C5H9O1-4OOH-3 C5H9O1-4OOH-5 C5H9O1-5OOH-2 C5H9O1-5OOH-3 C5H9O2-3OOH-1 C5H9O2-3OOH-4 C5H9O2-3OOH-5 C5H9O2-4OOH-1 C5H9O2-4OOH-3 C5H9O1-2O-5 CH2CH2OCH2CH2CHO NC5KET12 NC5KET13 NC5KET14 NC5KET15 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC5KET12O NC5KET13O NC5KET14O NC5KET15O NC5KET21O NC5KET23O NC5KET24O NC5KET25O NC5KET31O NC5KET32O NC5DIONE13 NC5DIONE24 C5H10OH23 O2C5H10OH23 OCH2CHO CH2OCH2CHO C2H4OCHO C5H10OOH1-3OH C5H10OOH2-4OH C5H10OOH3-1OH NC5CYCPER13 NC5CYCPER24 NC5CYCPER31 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \IC5H12 !------------------------------------------------------------------------------ !\PYROSPEC: IC5H12 AC5H11 BC5H11 CC5H11 DC5H11 !\OXIDSPEC: AC5H9O-A2 AC5H11O2H BC5H11O2H CC5H11O2H DC5H11O2H AC5H11O2 BC5H11O2 CC5H11O2 DC5H11O2 AC5H11O BC5H11O CC5H11O DC5H11O AC5H10OOH-A AC5H10OOH-B AC5H10OOH-C AC5H10OOH-D BC5H10OOH-A BC5H10OOH-C BC5H10OOH-D CC5H10OOH-A CC5H10OOH-B CC5H10OOH-D DC5H10OOH-A DC5H10OOH-B DC5H10OOH-C A-AC5H10O A-BC5H10O A-CC5H10O A-DC5H10O B-CC5H10O B-DC5H10O C-DC5H10O AC5H10OOH-AO2 AC5H10OOH-BO2 AC5H10OOH-CO2 AC5H10OOH-DO2 BC5H10OOH-AO2 BC5H10OOH-CO2 BC5H10OOH-DO2 CC5H10OOH-AO2 CC5H10OOH-BO2 CC5H10OOH-DO2 DC5H10OOH-AO2 DC5H10OOH-BO2 DC5H10OOH-CO2 C5H9A-A,BOOH C5H9A-A,COOH C5H9A-A,DOOH C5H9A-B,COOH C5H9A-B,DOOH C5H9A-C,DOOH C5H9B-A,AOOH C5H9B-A,COOH C5H9B-A,DOOH C5H9B-C,DOOH C5H9C-A,AOOH C5H9C-A,BOOH C5H9C-A,DOOH C5H9C-B,DOOH C5H9D-A,AOOH C5H9D-A,BOOH C5H9D-A,COOH C5H9D-B,COOH C5H9A-AOOH C5H9A-COOH C5H9A-DOOH C5H9B-AOOH C5H9B-DOOH C5H9C-AOOH C5H9C-BOOH C5H9OA-AOOH-B C5H9OA-AOOH-C C5H9OA-AOOH-D C5H9OA-BOOH-A C5H9OA-BOOH-C C5H9OA-BOOH-D C5H9OA-COOH-A C5H9OA-COOH-B C5H9OA-COOH-D C5H9OA-DOOH-A C5H9OA-DOOH-B C5H9OA-DOOH-C C5H9OB-COOH-A C5H9OB-COOH-D C5H9OB-DOOH-A C5H9OB-DOOH-C C5H9OC-DOOH-A C5H9OC-DOOH-B CH3COCH2OCH2CH2 IC5KETAA IC5KETAB IC5KETAC IC5KETAD IC5KETCA IC5KETCB IC5KETCD IC5KETDA IC5KETDB IC5KETDC IC5KETAAO IC5KETABO IC5KETACO IC5KETADO IC5KETCAO IC5KETCBO IC5KETCDO IC5KETDAO IC5KETDBO IC5KETDCO AC5H10OH BC5H10OH CC5H10OH AO2C5H10OH BO2C5H10OH CO2C5H10OH IC3H5COCH3 IC3H5COCH2 AC3H4COCH3 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \NEOC5H12 !------------------------------------------------------------------------------ !\PYROSPEC: NEOC5H12 NEOC5H11 !\OXIDSPEC: NEOC5H11O2H NEOC5H11O2 NEOC5H11O NEOC5H10OOH NEO-C5H10O NEOC5H10OOH-O2 NEOC5H9Q2 NEOC5KET NEOC5KETOX NEOC5KEJOL IC4H6Q2-II NEOC5H9O-OOH !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C5H10-1\C5H10-2 !------------------------------------------------------------------------------ !\PYROSPEC: C5H10-1 C5H10-2 C5H81-3 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 !\OXIDSPEC: C5H9O1-3 C5H9O2-4 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CC5H10\BC5H10 !------------------------------------------------------------------------------ !\PYROSPEC: BC5H10 CC5H10 CC5H9-A CC5H9-B !\OXIDSPEC: AC5H9O-C CC5H9O-B !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \AC5H10 !------------------------------------------------------------------------------ !\PYROSPEC: AC5H10 AC5H9-A2 AC5H9-C AC5H9-D !\OXIDSPEC: B2E2M1OJ !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \B13DE2M !------------------------------------------------------------------------------ !\PYROSPEC: B13DE2M B13DE2MJ B12DE3M !\OXIDSPEC: B2E3M1OJ !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \TC4H8CHO !------------------------------------------------------------------------------ !\PYROSPEC: TC4H8CHO !\OXIDSPEC: O2C4H8CHO O2HC4H8CO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \PC4H8CHO-1\PC4H8CHO-2\PC4H8CHO-3 !------------------------------------------------------------------------------ !\PYROSPEC: !\OXIDSPEC: PC4H8CHO-1O2 PC4H8CHO-2O2 PC4H8CHO-3O2 PC4H8CHO-4O2 C4H7CHO-2 C4H7CHO-3 C4H7CHO-4 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C5H9O12-5\C5H9O13-5\C5H9O14-5\C5H9O23-1\C5H9O23-5\C5H9O24-1 !------------------------------------------------------------------------------ !\PYROSPEC: !\OXIDSPEC: !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \NC3H7COCH3\C2H5COC2H5 !------------------------------------------------------------------------------ !\PYROSPEC: NC3H7COCH3 C2H5COC2H5 NC3H7COCH2 CH3CH2CHCOCH3 CH3CHCH2COCH3 CH2CH2CH2COCH3 CH2CH2COC2H5 CH3CHCOC2H5 !\OXIDSPEC: NC52ONEO2-3 NC52ONEO2-4 NC52ONEO2-5 NC53ONEO2-1 NC53ONEO2-2 NC52ONE-3 NC52ONE-4 NC53ONE-1 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \NC5H11OH !------------------------------------------------------------------------------ !\PYROSPEC: NC5H11OH C5H10OH11 C5H10OH12 C5H10OH13 C5H10OH14 C5H10OH15 !\OXIDSPEC: C5H10OH-1O2 C5H10OH-2O2 C5H10OH-3O2 C5H10OH-4O2 C5H10OH-5O2 C5H9OH1-1 C5H9OH1-2 C5H9OH1-3 C5H9OH1-4 !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C5 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C6 !\MODSUBMECHS: \NC6H14 \C6H12-1\C6H12-2\C6H12-3 \NC5H11CHO \C6H10D13\C6H10D24 \C6H10-15 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \NC6H14 !------------------------------------------------------------------------------ !\PYROSPEC: NC6H14 C6H13-1 C6H13-2 C6H13-3 !\OXIDSPEC: C6H13OOH-1 C6H13OOH-2 C6H13OOH-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O-1 C6H13O-2 C6H13O-3 C6H12OOH1-2 C6H12OOH1-3 C6H12OOH1-4 C6H12OOH1-5 C6H12OOH2-1 C6H12OOH2-3 C6H12OOH2-4 C6H12OOH2-5 C6H12OOH2-6 C6H12OOH3-1 C6H12OOH3-2 C6H12OOH3-4 C6H12OOH3-5 C6H12OOH3-6 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12O3-4 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH2-6O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H12OOH3-6O2 C6H11-1D3OOH C6H11-1D4OOH C6H11-1D5OOH C6H11-1D6OOH C6H11-2D1OOH C6H11-2D4OOH C6H11-2D5OOH C6H11-2D6OOH C6H11-3D1OOH C6H11-3D2OOH C6H11Q12-3 C6H11Q12-4 C6H11Q12-5 C6H11Q12-6 C6H11Q13-2 C6H11Q13-4 C6H11Q13-5 C6H11Q13-6 C6H11Q14-2 C6H11Q14-3 C6H11Q14-5 C6H11Q14-6 C6H11Q15-2 C6H11Q15-3 C6H11Q15-4 C6H11Q15-6 C6H11Q23-1 C6H11Q23-4 C6H11Q23-5 C6H11Q23-6 C6H11Q24-1 C6H11Q24-3 C6H11Q24-5 C6H11Q24-6 C6H11Q25-1 C6H11Q25-3 C6H11Q34-1 C6H11Q34-2 C6KET12 C6KET13 C6KET14 C6KET15 C6KET21 C6KET23 C6KET24 C6KET25 C6KET26 C6KET31 C6KET32 C6KET34 C6KET35 C6KET36 C5H91-1 C6H11O12-3OOH C6H11O12-4OOH C6H11O12-5OOH C6H11O12-6OOH C6H11O13-2OOH C6H11O13-4OOH C6H11O13-5OOH C6H11O13-6OOH C6H11O14-2OOH C6H11O14-3OOH C6H11O14-5OOH C6H11O14-6OOH C6H11O15-2OOH C6H11O15-3OOH C6H11O15-4OOH C6H11O15-6OOH C6H11O23-1OOH C6H11O23-4OOH C6H11O23-5OOH C6H11O23-6OOH C6H11O24-1OOH C6H11O24-3OOH C6H11O24-5OOH C6H11O24-6OOH C6H11O25-1OOH C6H11O25-3OOH C6H11O34-1OOH C6H11O34-2OOH C4H7O12-4 C4H7O13-4 C4H7O23-1 C5H9O12-5 C5H9O13-5 C5H9O14-5 C5H9O23-1 C5H9O23-5 C5H9O24-1 AC3H5CHO PC4H9CO C6KET12O C6KET13O C6KET14O C6KET15O C6KET21O C6KET23O C6KET24O C6KET25O C6KET26O C6KET31O C6KET32O C6KET34O C6KET35O C6KET36O C6H12OOH1-2O C6H12OOH1-3O C6H12OOH1-4O C6H12OOH1-5O C6H12OOH2-1O C6H12OOH2-3O C6H12OOH2-4O C6H12OOH2-5O C6H12OOH2-6O C6H12OOH3-1O C6H12OOH3-2O C6H12OOH3-4O C6H12OOH3-5O C6H12OOH3-6O NC5H11CHO C6Y2 CH3COOH C2H5COOH !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C6H12-1\C6H12-2\C6H12-3 !------------------------------------------------------------------------------ !\PYROSPEC: C6H12-1 C6H12-2 C6H12-3 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H112-6 C6H113-1 !\OXIDSPEC: !------------------------------------------------------------------------------ C6H12OH-1J2 C6H12OH-2J1 C6H12OH-2J3 C6H12OH-3J2 C6H12OH-3J4 C6H12OH-1O2-2 C6H12OH-2O2-1 C6H12OH-2O2-3 C6H12OH-3O2-2 C6H12OH-3O2-4 PC4H9CHO PC4H8CHO-1 PC4H8CHO-2 PC4H8CHO-3 PC4H8CHO-4 C6H11-1D3O C6H11-1D4O C6H11-1D5O C6H11-1D6O C6H11-2D1O C6H11-2D4O C6H11-2D5O C6H11-2D6O C6H11-3D1O C6H11-3D2O !------------------------------------------------------------------------------ !\SUBMECH: \NC5H11CHO !------------------------------------------------------------------------------ !\PYROSPEC: NC5H11CO NC5H10CHO-1 NC5H10CHO-2 NC5H10CHO-3 NC5H10CHO-4 NC5H10CHO-5 !\OXIDSPEC: !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C6H10D13\C6H10D24 !------------------------------------------------------------------------------ !\PYROSPEC: C6H10D13 C6H10D24 !\OXIDSPEC: !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C6H101-5 !------------------------------------------------------------------------------ !\PYROSPEC: C6H101-5 C6H9-A !\OXIDSPEC: !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C6 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C7 !\MODSUBMECHS: \NC7H16 \C7H14-1\C7H14-2\C7H14-3 \H15DE25DM !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \NC7H16 !------------------------------------------------------------------------------ !\PYROSPEC: NC7H16 C7H15-1 C7H15-2 C7H15-3 C7H15-4 !\OXIDSPEC: C7H15OOH-1 C7H15OOH-2 C7H15OOH-3 C7H15OOH-4 C7H15-1O2 C7H15-2O2 C7H15-3O2 C7H15-4O2 C7H15-1O C7H15-2O C7H15-3O C7H15-4O C7H14OOH1-2 C7H14OOH1-3 C7H14OOH1-4 C7H14OOH1-5 C7H14OOH2-1 C7H14OOH2-3 C7H14OOH2-4 C7H14OOH2-5 C7H14OOH2-6 C7H14OOH3-1 C7H14OOH3-2 C7H14OOH3-4 C7H14OOH3-5 C7H14OOH3-6 C7H14OOH3-7 C7H14OOH4-1 C7H14OOH4-2 C7H14OOH4-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H13Q12-3 C7H13Q12-4 C7H13Q12-5 C7H13Q12-6 C7H13Q13-2 C7H13Q13-4 C7H13Q13-5 C7H13Q13-6 C7H13Q13-7 C7H13Q14-2 C7H13Q14-3 C7H13Q14-5 C7H13Q14-6 C7H13Q14-7 C7H13Q15-2 C7H13Q15-3 C7H13Q15-4 C7H13Q15-6 C7H13Q15-7 C7H13Q23-1 C7H13Q23-4 C7H13Q23-5 C7H13Q23-6 C7H13Q23-7 C7H13Q24-1 C7H13Q24-3 C7H13Q24-5 C7H13Q24-6 C7H13Q24-7 C7H13Q25-1 C7H13Q25-3 C7H13Q25-4 C7H13Q25-6 C7H13Q25-7 C7H13Q26-1 C7H13Q26-3 C7H13Q26-4 C7H13Q34-1 C7H13Q34-2 C7H13Q34-5 C7H13Q34-6 C7H13Q34-7 C7H13Q35-1 C7H13Q35-2 C7H13Q35-4 C7KET12 C7KET13 C7KET14 C7KET15 C7KET21 C7KET23 C7KET24 C7KET25 C7KET26 C7KET31 C7KET32 C7KET34 C7KET35 C7KET36 C7KET37 C7KET41 C7KET42 C7KET43 C7H13-1D3OOH C7H13-1D4OOH C7H13-1D5OOH C7H13-1D6OOH C7H13-2D1OOH C7H13-2D4OOH C7H13-2D5OOH C7H13-2D6OOH C7H13-2D7OOH C7H13-3D1OOH C7H13-3D2OOH C7H13-3D5OOH C7H13-3D6OOH C7H13-3D7OOH C7H13O12-3OOH C7H13O12-4OOH C7H13O12-5OOH C7H13O12-6OOH C7H13O13-2OOH C7H13O13-4OOH C7H13O13-5OOH C7H13O13-6OOH C7H13O13-7OOH C7H13O14-2OOH C7H13O14-3OOH C7H13O14-5OOH C7H13O14-6OOH C7H13O14-7OOH C7H13O15-2OOH C7H13O15-3OOH C7H13O15-4OOH C7H13O15-6OOH C7H13O15-7OOH C7H13O23-1OOH C7H13O23-4OOH C7H13O23-5OOH C7H13O23-6OOH C7H13O23-7OOH C7H13O24-1OOH C7H13O24-3OOH C7H13O24-5OOH C7H13O24-6OOH C7H13O24-7OOH C7H13O25-1OOH C7H13O25-3OOH C7H13O25-4OOH C7H13O25-6OOH C7H13O25-7OOH C7H13O26-1OOH C7H13O26-3OOH C7H13O26-4OOH C7H13O34-1OOH C7H13O34-2OOH C7H13O34-5OOH C7H13O34-6OOH C7H13O34-7OOH C7H13O35-1OOH C7H13O35-2OOH C7H13O35-4OOH C7KET12O C7KET13O C7KET14O C7KET15O C7KET21O C7KET23O C7KET24O C7KET25O C7KET26O C7KET31O C7KET32O C7KET34O C7KET35O C7KET36O C7KET37O C7KET41O C7KET42O C7KET43O C7Y24 C7Y13 C7Y35 C7H14OOH1-2O C7H14OOH1-3O C7H14OOH1-4O C7H14OOH1-5O C7H14OOH2-1O C7H14OOH2-3O C7H14OOH2-4O C7H14OOH2-5O C7H14OOH2-6O C7H14OOH3-1O C7H14OOH3-2O C7H14OOH3-4O C7H14OOH3-5O C7H14OOH3-6O C7H14OOH3-7O C7H14OOH4-1O C7H14OOH4-2O C7H14OOH4-3O C6H11O13-6 C6H11O14-6 C6H11O15-6 C6H11O23-1 C6H11O23-6 C6H11O24-1 C6H11O24-6 C6H11O34-1 C6Y2-1J C6Y3-6J C6Y3-1J !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C7H14-1\C7H14-2\C7H14-3 !------------------------------------------------------------------------------ !\PYROSPEC: C7H14-1 C7H14-2 C7H14-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 !\OXIDSPEC: C7H13-1D3O C7H13-2D4O C7H13-3D5O C7H14OH-1J2 C7H14OH-2J1 C7H14OH-2J3 C7H14OH-3J2 C7H14OH-3J4 C7H14OH-4J3 C7H14OH-1O2-2 C7H14OH-2O2-1 C7H14OH-2O2-3 C7H14OH-3O2-2 C7H14OH-3O2-4 C7H14OH-4O2-3 C5D2Y1 C5D2Y1-1R C3Y1-3OR C4Y1-3OR C6D2Y1 C6D2Y1-1R !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C7 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C8 !\MODSUBMECHS: \H15DE25DM !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \H15DE25DM !------------------------------------------------------------------------------ !\PYROSPEC: H15DE25DM H15DE25DM-S H15DE25DM-A !\OXIDSPEC: H15DE25DM-AO H15DE25DM-SO H15DE2M-T IC4H7CHO !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C8 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \AROMATIC !\MODSUBMECHS: \CORE_TO_AROMATIC_LINKERS \C6H6 \C6H5OH \C5H6 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \CORE_TO_AROMATIC_LINKERS !------------------------------------------------------------------------------ !\PYROSPEC: L-C6H4 C-C6H4 C6H3 C6H2 !\OXIDSPEC: !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C6H6 !------------------------------------------------------------------------------ !\PYROSPEC: C6H6 FULVENE C6H5 !\OXIDSPEC: C6H5OO C6H5OOH !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C6H5OH !------------------------------------------------------------------------------ !\PYROSPEC: C6H5OH C6H5O C6H4OH !\OXIDSPEC: OC6H4OH O-C6H4O2 P-C6H4O2 O-OC6H5OJ P-OC6H5OJ P-C6H3O2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C5H6 !------------------------------------------------------------------------------ !\PYROSPEC: C5H6 C5H5 C5H6-L C#CCVCCJ C5H7 CVCCJCVC CVCCVCCJ !\OXIDSPEC: CVCCJCVCOH HOCVCCVO CVCCVCCOH OC5H7O OC4H6O OC4H5O O2CCHOOJ HOCVCCJVO C5H5OH C5H5O C5H4OH C5H4O C5H3O CJVCCVCCVO CVCCVCCJVO CJVCCVO !VINYL KETENE (CALLED C4H4O IN AROMATIC CHEMISTRY) SHOULD BE RENAMED AND PLACED HERE !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \AROMATIC !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ END !\END_SPECIES_LIST !\START_KINETICS_INPUT REACTIONS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \H2_O2 !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \H2 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ H2+M<=>H+H+M 4.577E+019 -1.400 104400.0 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2/ 2.50/ H2O/ 12.00/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ !______________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !______________________________________________________________________________ !\SITE: \UNDEF H2+O<=>H+OH 5.080E+004 2.670 6292.0 !\AUTHOR: AK !\REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) H2+OH<=>H+H2O 4.380E+013 0.000 6990.0 !\AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK !------------------------------------------------------------------------------ !\ENDSUBMECH: \H2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \O2 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ O+O+M<=>O2+M 6.165E+015 -0.500 0.0 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2/ 2.50/ H2O/ 12.00/ AR/ 0.83/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.83/ CH4/ 2.00/ C2H6/ 3.00/ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ O2+H<=>O+OH 1.040E+014 0.000 15286.0 !\AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309¡§C316 !------------------------------------------------------------------------------ !\ENDSUBMECH: \O2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \H2O !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ H+OH+M<=>H2O+M 3.500E+022 -2.000 0.0 !\AUTHOR: AK !\REF: LI IJCK 36: 566¡§C575, 2004 H2/ 0.73/ H2O/ 3.65/ CH4/ 2.00/ C2H6/ 3.00/ AR/ 0.38/ !______________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !______________________________________________________________________________ O+H2O<=>OH+OH 6.70E+07 1.704 14986.8 !\AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !______________________________________________________________________________ O+H+M<=>OH+M 4.714E+018 -1.000 0.0 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2/ 2.50/ H2O/ 12.00/ AR/ 0.75/ CO/ 1.50/ CO2/ 2.00/ HE/ 0.75/ CH4/ 2.00/ C2H6/ 3.00/ !============================================================================== !\SUBSPECIES: \OHV !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION !______________________________________________________________________________ H+O+M<=>OHV+M 1.500E+013 0.000 5975.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ AR/ 0.35/ !______________________________________________________________________________ !\REACTIONCLASS: \DEACTIVATION !______________________________________________________________________________ OHV+H2O<=>OH+H2O 5.930E+012 0.500 -860.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 OHV+H2<=>OH+H2 2.950E+012 0.500 -444.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 OHV+N2<=>OH+N2 1.080E+011 0.500 -1242.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 OHV+OH<=>OH+OH 6.010E+012 0.500 -764.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 OHV+H<=>OH+H 1.310E+012 0.500 -167.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 OHV+AR<=>OH+AR 1.690E+012 0.000 4135.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 OHV<=>OH 1.450E+006 0.000 0.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 OHV+O2<=>OH+O2 2.100E+012 0.500 -478.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 OHV+CO2<=>OH+CO2 2.750E+012 0.500 -968.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 OHV+CO<=>OH+CO 3.230E+012 0.500 -787.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 OHV+CH4<=>OH+CH4 3.360E+012 0.500 -635.0 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !============================================================================== !\ENDSUBSPECIES: \OHV !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \H2O !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \H2O2 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ H2O2(+M)<=>OH+OH(+M) 2.000E+012 0.900 48749.0 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011) LOW/ 2.490E+024 -2.300 48749.0/ TROE/ 4.300E-001 1.000E-030 1.000E+030/ H2O/ 7.65/ CO2/ 1.60/ N2/ 1.50/ O2/ 1.20/ HE/ 0.65/ H2O2/ 7.70/ H2/ 3.70/ CO/ 2.80/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ H2O2+H<=>H2O+OH 2.410E+013 0.000 3970.0 !\AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2O2+H<=>H2+HO2 2.150E+010 1.000 6000.0 !\AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 H2O2+O<=>OH+HO2 9.550E+006 2.000 3970.0 !\AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2O2+OH<=>H2O+HO2 1.740E+012 0.000 318.0 !\AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 DUP H2O2+OH<=>H2O+HO2 7.590E+013 0.000 7269.0 DUP !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ HO2+H<=>OH+OH 7.079E+013 0.0000 295.0 !\AUTHOR: HO2+H<=>H2+O2 1.1402E+010 1.0827 553.78 !\AUTHOR: AK !\REF:MICHAEL SUTHERLAND 2000 HO2+O<=>OH+O2 3.250E+013 0.0000 0.0000 !\AUTHOR: AK !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) OH+HO2<=>H2O+O2 7.00E+12 0.0000 -1092.96 !\AUTHOR: !\REF: hong pci 2013 1015C DUP OH+HO2<=>H2O+O2 4.50E+14 0.0000 10929.6 DUP HO2+HO2<=>H2O2+O2 1.00E+14 0.0000 11040.8832 !\AUTHOR: AK !\REF: hong pci 2013, kapel 2002 DUP HO2+HO2<=>H2O2+O2 1.90E+11 0.0000 -1408.9248 DUP !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !______________________________________________________________________________ H+O2(+M)<=>HO2(+M) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF:FERNANDES PCCP 2008 !COMMENT: Efficiencis of AR and HE derived from seperated reactions, otherwise lead to error in flame extinction simulation LOW/ 1.737E+019 -1.230 0.0/ TROE/ 6.700E-001 1.000E-030 1.000E+030 1.000E+030/ H2/ 1.30/ CO/ 1.90/ CO2/ 3.80/ HE/ 0.64/ H2O/ 10.00/ AR/ 0.50/ CH4/ 2.00/ C2H6/ 3.00/ !------------------------------------------------------------------------------ !\ENDSUBMECH: \H2O2 !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C1 !\MODSUBMECHS: CO, CH2O, CH4, !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \CO !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !______________________________________________________________________________ CO+O(+M)<=>CO2(+M) 1.362E+010 0.000 2384.0 !\AUTHOR: !\REF: MEULLER 99 * 0.76 LOW/ 1.173E+024 -2.790 4191.0/ H2/ 2.00/ H2O/ 12.00/ CO/ 1.75/ CO2/ 3.60/ AR/ 0.70/ HE/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !______________________________________________________________________________ CO+OH<=>CO2+H 7.015E+004 2.053 -355.7 !\AUTHOR: !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. DUP CO+OH<=>CO2+H 5.757E+012 -0.664 331.8 DUP !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA !______________________________________________________________________________ CO+HO2<=>CO2+OH 1.570E+005 2.180 17940.0 !\AUTHOR: !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ CO+O2<=>CO2+O 1.119E+012 0.000 47700.0 !\AUTHOR: !\REF: 86TSA/ HAM * 0.44 !============================================================================== !\SUBSPECIES: \CO2 !============================================================================== !_____________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADIDTION\H !______________________________________________________________________________ H+CO2<=>OCHO 7.500E+013 0.000 29000.0 !\AUTHOR: !\REF: CURRAN ESTIMATE !============================================================================== !\ENDSUBSPECIES: \CO2 !============================================================================== !============================================================================== !\SUBSPECIES: \HOCO !============================================================================== HOCO<=>CO+OH 6.300E+032 -5.960 32470.0 !\AUTHOR: !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 PLOG/ 0.0010 1.550E-008 2.930 8768.0/ PLOG/ 0.0030 1.770E+003 0.340 18076.0/ PLOG/ 0.0296 2.020E+013 -1.870 22755.0/ PLOG/ 0.0987 1.680E+018 -3.050 24323.0/ PLOG/ 0.2961 2.500E+024 -4.630 27067.0/ PLOG/ 0.9869 4.540E+026 -5.120 27572.0/ PLOG/ 2.9607 7.120E+028 -5.600 28535.0/ PLOG/ 9.8690 5.480E+029 -5.700 28899.0/ PLOG/ 29.6070 9.890E+031 -6.190 30518.0/ PLOG/ 98.6900 5.740E+033 -6.530 32068.0/ PLOG/ 296.0700 2.610E+033 -6.290 32231.0/ PLOG/ 986.9000 6.300E+032 -5.960 32470.0/ HOCO<=>CO2+H 1.897E+038 -8.047 34240.0 !\AUTHOR: !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 PLOG/ 0.0010 4.758E+018 -3.817 17676.0/ PLOG/ 0.0030 2.225E+020 -4.149 19037.0/ PLOG/ 0.0099 7.564E+021 -4.434 20325.0/ PLOG/ 0.0296 9.107E+024 -5.189 22419.0/ PLOG/ 0.0987 3.144E+029 -6.376 25233.0/ PLOG/ 0.2961 1.150E+032 -7.037 26662.0/ PLOG/ 0.9869 1.069E+036 -8.107 29064.0/ PLOG/ 2.9607 2.438E+036 -8.153 29336.0/ PLOG/ 9.8690 6.663E+035 -7.919 29217.0/ PLOG/ 29.6070 1.723E+038 -8.506 31273.0/ PLOG/ 98.6900 3.007E+041 -9.290 33966.0/ PLOG/ 296.0700 6.767E+036 -7.832 31613.0/ PLOG/ 986.9000 1.897E+038 -8.047 34240.0/ !============================================================================== !\ENDUBSPECIES: \HOCO !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \CO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH4 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ CH3+H(+M)<=>CH4(+M) 1.270E+016 -0.630 383.0 !\AUTHOR: !\REF: GRI MECHANISM LOW/ 2.477E+033 -4.760 2440.0/ TROE/ 7.830E-001 7.400E+001 2.941E+003 6.964E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH4+H<=>CH3+H2 6.140E+005 2.500 9587.0 !\AUTHOR: !\REF: BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) CH4+O<=>CH3+OH 1.020E+009 1.500 8600.0 !\AUTHOR: !\REF: !REF:GRI 3.0 CH4+OH<=>CH3+H2O 5.830E+004 2.600 2190.0 !\AUTHOR: !\REF: CURRAN ESTIMATE, FIT TO NIST DATABASE CH4+HO2<=>CH3+H2O2 1.130E+001 3.740 21010.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. CH4+CH3O2<=>CH3+CH3O2H 9.600E-001 3.770 17810.0 !\AUTHOR: !\REF: NEW FIT FROM HJC CH3+HO2<=>CH4+O2 1.160E+005 2.230 -3022.0 !\AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279¡§C286 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\CH2 \A \N \EA !______________________________________________________________________________ CH4+CH2<=>CH3+CH3 2.460E+006 2.000 8270.0 !\AUTHOR: !\REF: GRI 3.0 !============================================================================== !\SUBSPECIES: \CH2(S) !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \DEACTIVATION \A \N \EA !______________________________________________________________________________ CH2(S)+N2<=>CH2+N2 1.500E+013 0.000 600.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+AR<=>CH2+AR 9.000E+012 0.000 600.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+H2O<=>CH2+H2O 3.000E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+CO<=>CH2+CO 9.000E+012 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+CO2<=>CH2+CO2 7.000E+012 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA !______________________________________________________________________________ CH2(S)+O2=>H+OH+CO 2.800E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+O2<=>CO+H2O 1.200E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+O<=>CO+H2 1.500E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+O<=>HCO+H 1.500E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+H2<=>CH3+H 7.000E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+H<=>CH+H2 3.000E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+OH<=>CH2O+H 3.000E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH2(S)+CO2<=>CH2O+CO 1.400E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 !============================================================================== !\ENDSUBSPECIES: \CH2(S) !============================================================================== !============================================================================== !\SUBSPECIES: \CH2 !============================================================================== CH2+H(+M)<=>CH3(+M) 2.500E+016 -0.800 0.0 !\AUTHOR: !\REF: LASKIN ET AL. IJCK 32 589-614 2000 LOW/ 3.200E+027 -3.140 1230.0/ TROE/ 6.800E-001 7.800E+001 1.995E+003 5.590E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA !______________________________________________________________________________ CH2+O2<=>HCO+OH 1.060E+013 0.000 1500.0 !\AUTHOR: !\REF: GRI 3.0 CH2+O2=>CO2+H+H 2.640E+012 0.000 1500.0 !\AUTHOR: !\REF: GRI 3.0 CH2+O=>CO+H+H 5.000E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH2+H<=>CH+H2 3.000E+013 0.000 0.0 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) CH2+OH<=>CH+H2O 1.130E+007 2.000 3000.0 !\AUTHOR: !\REF: GRI 3.0 !============================================================================== !\ENDSUBSPECIES: \CH2 !============================================================================== !============================================================================== !\SUBSPECIES: \CHV !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \DEACTIVATION \A \N \EA !______________________________________________________________________________ CHV+AR<=>CH+AR 4.000E+011 0.500 0.0 !\AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) CHV+H2O<=>CH+H2O 5.300E+013 0.000 0.0 !\AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) CHV+CO<=>CH+CO 2.440E+012 0.500 0.0 !\AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) CHV+CO2<=>CH+CO2 2.410E-001 4.300 -1694.0 !\AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) CHV+O2<=>CH+O2 2.480E+006 2.140 -1720.0 !\AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) CHV+H2<=>CH+H2 1.470E+014 0.000 1361.0 !\AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) CHV+CH4<=>CH+CH4 1.730E+013 0.000 167.0 !\AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) CHV<=>CH 1.860E+006 0.000 0.0 !\AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) CHV+N2<=>CH+N2 3.030E+002 3.400 -381.0 !\AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) C+H+M<=>CHV+M 6.000E+014 0.000 6940.0 !\AUTHOR: !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA !______________________________________________________________________________ CH+O2<=>CO+OHV 4.040E+013 0.000 0.0 !\AUTHOR: !\REF:KATHROTIA ET AL. COMB & FLAME 2010 CH+O2<=>HCO+O 3.300E+013 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH+O<=>CO+H 5.700E+013 0.000 0.0 !\AUTHOR: !\REF: MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) CH+H<=>C+H2 1.100E+014 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 CH+OH<=>HCO+H 3.000E+013 0.000 0.0 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) CH+H2O<=>H+CH2O 1.774E+016 -1.220 23.8 !\AUTHOR: !\REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) CH+CO2<=>HCO+CO 1.700E+012 0.000 685.0 !\AUTHOR: !\REF: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 !============================================================================== !\ENDSUBSPECIES: \CHV !============================================================================== !============================================================================== !\SUBSPECIES: \C !============================================================================== C+OH<=>CO+H 5.000E+013 0.000 0.0 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) C+O2<=>CO+O 5.000E+013 0.000 0.0 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !============================================================================== !\ENDSUBSPECIES: \C !============================================================================== !============================================================================== !\SUBSPECIES: \CH3 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ CH3+O2(+M)<=>CH3O2(+M) 7.812E+009 0.900 0.0 !\AUTHOR: !\REF: R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. LOW/ 6.850E+024 -3.000 0.0/ TROE/ 6.000E-001 1.000E+003 7.000E+001 1.700E+003/ CH3+O2<=>CH3O+O 7.546E+012 0.000 28320.0 !\AUTHOR: !\REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) CH3+O2<=>CH2O+OH 2.641E+000 3.283 8105.0 !\AUTHOR: !\REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !______________________________________________________________________________ CH3+O<=>CH2O+H 5.540E+013 0.050 -136.0 !\AUTHOR: !\REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !______________________________________________________________________________ CH3+OH<=>CH2(S)+H2O 4.936E+014 -0.669 -445.8 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 PLOG/ 0.0100 4.936E+014 -0.669 -445.8/ PLOG/ 0.1000 1.207E+015 -0.778 -175.6/ PLOG/ 1.0000 5.282E+017 -1.518 1772.0/ PLOG/ 10.0000 4.788E+023 -3.155 7003.0/ PLOG/ 100.0000 8.433E+019 -1.962 8244.0/ CH3+OH<=>CH2O+H2 3.502E+005 1.441 -3244.0 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 PLOG/ 0.0100 3.502E+005 1.441 -3244.0/ PLOG/ 0.1000 8.854E+005 1.327 -2975.0/ PLOG/ 1.0000 1.650E+007 0.973 -2010.0/ PLOG/ 10.0000 5.374E+009 0.287 280.0/ PLOG/ 100.0000 9.494E+018 -2.199 9769.0/ CH3+OH<=>CH2OH+H 1.621E+010 0.965 3210.0 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 PLOG/ 0.0100 1.621E+010 0.965 3214.0/ PLOG/ 0.1000 1.807E+010 0.950 3247.0/ PLOG/ 1.0000 4.686E+010 0.833 3566.0/ PLOG/ 10.0000 1.525E+013 0.134 5641.0/ PLOG/ 100.0000 3.590E+014 -0.186 8601.0/ CH3+OH<=>H+CH3O 1.186E+009 1.016 11940.0 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 PLOG/ 0.0100 1.186E+009 1.016 11940.0/ PLOG/ 0.1000 1.188E+009 1.016 11940.0/ PLOG/ 1.0000 1.230E+009 1.011 11950.0/ PLOG/ 10.0000 1.798E+009 0.965 12060.0/ PLOG/ 100.0000 5.242E+010 0.551 13070.0/ CH3+OH<=>HCOH+H2 8.674E+008 0.787 -3046.0 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 PLOG/ 0.0100 8.674E+008 0.787 -3046.0/ PLOG/ 0.1000 3.115E+009 0.630 -2669.0/ PLOG/ 1.0000 1.557E+011 0.156 -1368.0/ PLOG/ 10.0000 1.704E+021 -2.641 6412.0/ PLOG/ 100.0000 7.250E+020 -2.402 9639.0/ CH3+OH<=>CH2+H2O 4.293E+004 2.568 3997.8 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !______________________________________________________________________________ !\REACTIONCLASS: \R+HO2 \A \N \EA !______________________________________________________________________________ CH3+HO2<=>CH3O+OH 1.000E+012 0.269 -687.5 !\AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279¡§C286 !============================================================================== !\ENDSUBSPECIES: \CH3 !============================================================================== !============================================================================== !\SUBSPECIES: \CH3O2 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA !______________________________________________________________________________ CH3O2+O<=>CH3O+O2 3.600E+013 0.000 0.0 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. CH3O2+H<=>CH3O+OH 9.600E+013 0.000 0.0 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. CH3O2+OH<=>CH3OH+O2 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. CH3O2+HO2<=>CH3O2H+O2 2.470E+011 0.000 -1570.0 !\AUTHOR: !\REF:LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) CH3O2+H2O2<=>CH3O2H+HO2 2.410E+012 0.000 9936.0 !\AUTHOR: !\REF:!REF:Tsang, W., J. Phys. Chem. Ref. Data 15, 1087 (1986) CH3O2+CH3<=>CH3O+CH3O 5.080E+012 0.000 -1411.0 !\AUTHOR: !\REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) CH3O2+CH3O2=>CH2O+CH3OH+O2 3.110E+014 -1.610 -1051.0 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. CH3O2+CH3O2=>O2+CH3O+CH3O 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ H2+CH3O2<=>H+CH3O2H 1.500E+014 0.000 26030.0 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !______________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !______________________________________________________________________________ CH3O2H<=>CH3O+OH 6.310E+014 0.000 42300.0 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. CH2O2H<=>CH2O+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !============================================================================== !\ENDSUBSPECIES: \CH3O2 !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \CH4 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH3OH !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ CH3OH(+M)<=>CH3+OH(+M) 2.084E+018 -0.615 92540.6 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 LOW/ 1.500E+043 -6.995 97992.2/ TROE/ -4.748E-001 3.558E+004 1.116E+003 9.023E+003/ CH3OH(+M)<=>CH2(S)+H2O(+M) 3.121E+018 -1.017 91712.0 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 LOW/ 1.430E+047 -8.227 99417.1/ TROE/ 2.545E+000 3.290E+003 4.732E+004 4.711E+004/ CH3OH(+M)<=>CH2OH+H(+M) 7.896E-003 5.038 84467.4 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 LOW/ 3.390E+042 -7.244 105230.3/ TROE/ -7.391E+001 3.705E+004 4.150E+004 5.220E+003/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTIONS \A \N \EA !______________________________________________________________________________ CH3OH+H<=>CH3O+H2 1.990E+005 2.560 10300.0 !\AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) CH3OH+H<=>CH2OH+H2 3.070E+005 2.550 5440.0 !\AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) CH3OH+O<=>CH3O+OH 3.880E+004 2.500 3080.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+O<=>CH2OH+OH 3.880E+005 2.500 3080.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+OH<=>CH3O+H2O 1.500E+002 3.030 -763.0 !\AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 CH3OH+OH<=>CH2OH+H2O 3.080E+004 2.650 -806.7 !\AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 CH3OH+O2<=>CH3O+HO2 3.580E+004 2.270 42764.5 !\AUTHOR: !\REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 CH3OH+O2<=>CH2OH+HO2 3.580E+005 2.270 42764.5 !\AUTHOR: !REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 CH3OH+HO2<=>CH3O+H2O2 1.220E+012 0.000 20070.7 !\AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 CH3OH+HO2<=>CH2OH+H2O2 3.260E+013 0.000 18782.2 !\AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 CH3OH+CH3<=>CH2OH+CH4 2.130E-001 3.953 7055.1 !\AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 CH3OH+CH3<=>CH3O+CH4 3.220E+003 2.425 8579.5 !\AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 CH3OH+HCO<=>CH2OH+CH2O 9.630E+003 2.900 13110.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+CH3O<=>CH2OH+CH3OH 3.000E+011 0.000 4074.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+012 0.000 13710.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !============================================================================== !\SUBSPECIES: \CH2OH !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA !______________________________________________________________________________ CH2OH+O2<=>CH2O+HO2 1.510E+015 -1.000 0.0 !\AUTHOR: !\REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). DUP CH2OH+O2<=>CH2O+HO2 2.410E+014 0.000 5017.0 DUP CH2OH+H<=>CH2O+H2 6.000E+012 0.000 0.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) CH2OH+HO2<=>CH2O+H2O2 1.200E+013 0.000 0.0 !\AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). CH2OH+HCO<=>CH2O+CH2O 1.800E+014 0.000 0.0 !\AUTHOR: !\REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) CH2OH+HCO<=>CH3OH+CO 1.000E+013 0.000 0.0 !\AUTHOR: !\REF: CH2OH+CH3O<=>CH2O+CH3OH 2.400E+013 0.000 0.0 !\AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). CH2OH+OH<=>H2O+CH2O 2.400E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) CH2OH+O<=>OH+CH2O 4.200E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) CH2OH+CH2OH<=>CH2O+CH3OH 3.000E+012 0.000 0.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !______________________________________________________________________________ !\REACTIONCLASS: \R+HO2 \A \N \EA !______________________________________________________________________________ CH2OH+HO2<=>HOCH2O+OH 1.000E+013 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !============================================================================== !\ENDSUBSPECIES: \CH2OH !============================================================================== !============================================================================== !\SUBSPECIES: \CH3O !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA !______________________________________________________________________________ CH3O+O2<=>CH2O+HO2 4.380E-019 9.500 -5501.0 !\AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) CH3O+H<=>CH2O+H2 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:HOYERMANN ET AL., 18TH SYMPOSIUM CH3O+HO2<=>CH2O+H2O2 3.010E+011 0.000 0.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH3O+CH3<=>CH2O+CH4 1.200E+013 0.000 0.0 !\AUTHOR: !\REF: NO REFERENCE CH3O+CH3O<=>CH3OH+CH2O 6.030E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !============================================================================== !\ENDSUBSPECIES: \CH3O !============================================================================== !============================================================================== !\SUBSPECIES: \HCOH !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA !______________________________________________________________________________ HCOH+O2=>CO2+H+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:MARINOV 1996 HCOH+O2<=>CO2+H2O 3.000E+013 0.000 0.0 !\AUTHOR: !\REF:MARINOV 1996 HCOH+O=>CO2+H+H 5.000E+013 0.000 0.0 !\AUTHOR: !\REF:MARINOV 1996 HCOH+O=>CO+OH+H 3.000E+013 0.000 0.0 !\AUTHOR: !\REF:MARINOV 1996 HCOH+H<=>CH2O+H 2.000E+014 0.000 0.0 !\AUTHOR: !\REF:MARINOV 1996 HCOH+OH<=>HCO+H2O 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:MARINOV 1996 !============================================================================== !\ENDSUBSPECIES: \CH3O !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \CH3OH !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH2O !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ HCO+H(+M)<=>CH2O(+M) 1.090E+012 0.480 -260.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 LOW/ 1.350E+024 -2.570 1425.0/ TROE/ 7.824E-001 2.710E+002 2.755E+003 6.570E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ CO+H2(+M)<=>CH2O(+M) 4.300E+007 1.500 79600.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 LOW/ 5.070E+027 -3.420 84348.0/ TROE/ 9.320E-001 1.970E+002 1.540E+003 1.030E+004/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH2O+O2<=>HCO+HO2 8.070E+015 0.000 53420.0 !\AUTHOR: !\REF: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) CH2O+O<=>HCO+OH 6.260E+009 1.150 2260.0 !\AUTHOR: !\REF: CURRAN FIT TO NIST DATABASE CH2O+H<=>HCO+H2 5.740E+007 1.900 2740.0 !\AUTHOR: !\REF: IRDAM ET AL., IJCK 1993, 25, 285 CH2O+OH<=>HCO+H2O 7.820E+007 1.630 -1055.0 !\AUTHOR: !\REF: V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). CH2O+HO2<=>HCO+H2O2 1.880E+004 2.700 11520.0 !\AUTHOR: !\REF: J. PHYS. CHEM. A 109, 12027-12035, 2005 CH2O+CH3<=>HCO+CH4 3.830E+001 3.360 4312.0 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34, 3, 757-1397 2005 CH2O+O2CHO<=>HCO+HO2CHO 1.990E+012 0.000 11660.0 !\AUTHOR: !\REF: ANALOGY WITH CH3O2+CH2O TSANG/ HAMPSON 1986 CH2O+OCHO<=>HCO+HOCHO 5.600E+012 0.000 13600.0 !\AUTHOR: !\REF:CURRAN ESTIMATE CH2O+CH3O<=>HCO+CH3OH 6.620E+011 0.000 2294.0 !\AUTHOR: !\REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). CH2O+CH3O2<=>HCO+CH3O2H 1.990E+012 0.000 11660.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !______________________________________________________________________________ HCO+M<=>H+CO+M 5.700E+011 0.660 14870.0 !\AUTHOR: !\REF: LI ET AL. IJCK 2007 H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ HCO+O2<=>CO+HO2 7.580E+012 0.000 410.0 !\AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) HCO+O<=>CO+OH 3.020E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+H<=>CO+H2 7.340E+013 0.000 0.0 !\AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) HCO+OH<=>CO+H2O 3.011E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+CH3<=>CH4+CO 2.650E+013 0.000 0.0 !\AUTHOR: !\REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) HCO+HCO<=>CH2O+CO 1.800E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !______________________________________________________________________________ !\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA !______________________________________________________________________________ HCO+O<=>CO2+H 3.000E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+HO2=>CO2+H+OH 3.000E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) HCO+HCO=>H2+CO+CO 3.000E+012 0.000 0.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ CH2O+H(+M)<=>CH2OH(+M) 5.400E+011 0.454 3600.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 LOW/ 1.270E+032 -4.820 6530.0/ TROE/ 7.187E-001 1.030E+002 1.291E+003 4.160E+003/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ CH3O(+M)<=>CH2O+H(+M) 6.800E+013 0.000 26170.0 !\AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). LOW/ 1.867E+025 -3.000 24307.0/ TROE/ 9.000E-001 2.500E+003 1.300E+003 1.000E+099/ H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !______________________________________________________________________________ CH2O+OH<=>HOCH2O 4.500E+015 -1.100 0.0 !\AUTHOR: !\REF:26TH INTL. COMBUSTION SYMP. P 497--504. HOCH2O<=>HOCHO+H 1.000E+014 0.000 14900.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA !______________________________________________________________________________ CH2O+HO2<=>OCH2O2H 1.500E+011 0.000 11900.0 !\AUTHOR: !\REF:CURRAN ESTIMATE OCH2O2H<=>HOCH2O2 3.000E+011 0.000 8600.0 !\AUTHOR: !\REF:CURRAN ESTIMATE HOCH2O2+HO2<=>HOCH2O2H+O2 3.500E+010 0.000 -3275.0 !\AUTHOR: !\REF:CURRAN ESTIMATE HOCH2O+OH<=>HOCH2O2H 1.000E+013 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ HCO+O2<=>O2CHO 1.200E+011 0.000 -1100.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !============================================================================== !\SUBSPECIES: \HOCHO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ HOCHO<=>CO+H2O 2.450E+012 0.000 60470.0 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) HOCHO<=>CO2+H2 2.950E+009 0.000 48520.0 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ OCHO+HO2<=>HOCHO+O2 3.500E+010 0.000 -3275.0 !\AUTHOR: !\REF:CURRAN ESTIMATE OCHO+H2O2<=>HOCHO+HO2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA !______________________________________________________________________________ HOCHO+H=>H2+CO2+H 4.240E+006 2.100 4868.0 !\AUTHOR: !\REF:MARINOV ESTIMATE HOCHO+H=>H2+CO+OH 6.030E+013 -0.350 2988.0 !\AUTHOR: !\REF:MARINOV ESTIMATE HOCHO+O=>CO+OH+OH 1.770E+018 -1.900 2975.0 !\AUTHOR: !\REF:MARINOV ESTIMATE HOCHO+OH=>H2O+CO2+H 2.620E+006 2.060 916.0 !\AUTHOR: !\REF:MARINOV ESTIMATE HOCHO+OH=>H2O+CO+OH 1.850E+007 1.510 -962.0 !\AUTHOR: !\REF:MARINOV ESTIMATE HOCHO+CH3=>CH4+CO+OH 3.900E-007 5.800 2200.0 !\AUTHOR: !\REF:MARINOV ESTIMATE HOCHO+HO2=>H2O2+CO+OH 1.000E+012 0.000 11920.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !______________________________________________________________________________ OCHO+OH<=>HO2CHO 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:WKM ESTIMATE !============================================================================== !\ENDSUBSPECIES: \HOCHO !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \CH2O !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \C1 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C2 !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \C2H6 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ CH3+CH3(+M)<=>C2H6(+M) 2.277E+015 -0.690 174.9 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) LOW/ 8.054E+031 -3.750 981.6/ TROE/ 0.000E+000 5.700E+002 1.000E+030 1.000E+030/ H2O/ 5.00/ CO/ 2.00/ CO2/ 3.00/ C2H5+H(+M)<=>C2H6(+M) 5.210E+017 -0.990 1580.0 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) LOW/ 1.990E+041 -7.080 6685.0/ TROE/ 8.420E-001 1.250E+002 2.219E+003 6.882E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C2H6+O2<=>C2H5+HO2 6.030E+013 0.000 51870.0 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) C2H6+O<=>C2H5+OH 3.550E+006 2.400 5830.0 !\AUTHOR: !\REF: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) C2H6+H<=>C2H5+H2 1.150E+008 1.900 7530.0 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) C2H6+OH<=>C2H5+H2O 1.480E+007 1.900 950.0 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE C2H6+HO2<=>C2H5+H2O2 3.460E+001 3.610 16920.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C2H6+CH<=>C2H5+CH2 1.100E+014 0.000 -260.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H6+CH2(S)<=>C2H5+CH3 1.200E+014 0.000 0.0 !\AUTHOR: !\REF:MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/ CI, AUTUMN 1988 C2H6+CH3<=>C2H5+CH4 5.550E-004 4.720 3231.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H6+CH3O<=>C2H5+CH3OH 2.410E+011 0.000 7090.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+001 3.640 17100.0 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995¡§C1003 C2H6+C2H5O2<=>C2H5+C2H5O2H 8.600E+000 3.760 17200.0 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995¡§C1003 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ C2H4+H(+M)<=>C2H5(+M) 9.569E+008 1.463 1355.0 !\AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 LOW/ 1.419E+039 -6.642 5769.0/ TROE/ -5.690E-001 2.990E+002 -9.147E+003 1.524E+002/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C2H5+H<=>C2H4+H2 2.000E+012 0.000 0.0 !\AUTHOR: !\REF: CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 C2H4+C2H4<=>C2H5+C2H3 4.820E+014 0.000 71530.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H5+CH3<=>CH4+C2H4 1.180E+004 2.450 -2921.0 !\AUTHOR: !\REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ C2H5+O<=>CH3CHO+H 1.100E+014 0.000 0.0 !\AUTHOR: !\REF:GRI 3.0 C2H5+HO2<=>C2H5O+OH 1.100E+013 0.000 0.0 !\AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS C2H5+CH3O2<=>C2H5O+CH3O 8.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ CH3+CH3<=>H+C2H5 4.740E+012 0.105 10664.3 !\AUTHOR: !\REF:STEWART ET AL C&F 1989 PLOG/ 0.0100 4.740E+012 0.105 10664.3/ PLOG/ 0.1000 2.570E+013 -0.096 11406.1/ PLOG/ 1.0000 3.100E+014 -0.362 13372.5/ PLOG/ 10.0000 2.150E+010 0.885 13532.5/ PLOG/ 100.0000 1.032E+002 3.230 11236.1/ !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ C2H5+O2<=>C2H5O2 3.398E+053 -13.900 9279.0 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 3.398E+053 -13.900 9279.0/ PLOG/ 1.0000 9.362E+059 -15.280 14240.0/ PLOG/ 10.0000 1.262E+060 -14.910 16240.0/ C2H5+O2<=>C2H4O2H 2.103E+034 -9.010 5444.0 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 2.103E+034 -9.010 5444.0/ PLOG/ 1.0000 4.884E+033 -8.310 7710.0/ PLOG/ 10.0000 1.705E+045 -11.490 14590.0/ C2H5+O2<=>C2H4+HO2 2.094E+009 0.490 -391.4 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 2.094E+009 0.490 -391.4/ PLOG/ 1.0000 1.843E+007 1.130 -720.6/ PLOG/ 10.0000 7.561E+014 -1.010 4749.0/ C2H5+O2<=>C2H4O1-2+OH 1.303E+003 1.930 -502.7 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 1.303E+003 1.930 -502.7/ PLOG/ 1.0000 2.438E+002 2.180 -62.5/ PLOG/ 10.0000 4.621E+009 0.150 5409.0/ C2H5+O2<=>CH3CHO+OH 4.908E-006 4.760 254.3 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 4.908E-006 4.760 254.3/ PLOG/ 1.0000 6.803E-002 3.570 2643.0/ PLOG/ 10.0000 8.265E+002 2.410 5285.0/ C2H4O2H<=>C2H5O2 2.653E-016 6.960 2396.0 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 2.653E-016 6.960 2396.0/ PLOG/ 1.0000 1.064E+041 -10.100 26030.0/ PLOG/ 10.0000 1.203E+036 -8.130 27020.0/ C2H5O2<=>CH3CHO+OH 1.237E+035 -9.420 36360.0 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 1.237E+035 -9.420 36360.0/ PLOG/ 1.0000 1.687E+036 -9.220 38700.0/ PLOG/ 10.0000 2.520E+041 -10.200 43710.0/ C2H5O2<=>C2H4+HO2 1.782E+032 -7.100 32840.0 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 1.782E+032 -7.100 32840.0/ PLOG/ 1.0000 2.701E+037 -8.470 35840.0/ PLOG/ 10.0000 1.980E+038 -8.460 37900.0/ C2H5O2<=>C2H4O1-2+OH 5.778E+045 -11.900 4112.0 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 5.778E+045 -11.900 4112.0/ PLOG/ 1.0000 1.916E+043 -10.750 42400.0/ PLOG/ 10.0000 3.965E+043 -10.460 45580.0/ C2H4O2H<=>C2H4O1-2+OH 8.959E+038 -9.400 20660.0 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 8.959E+038 -9.400 20660.0/ PLOG/ 1.0000 1.224E+037 -8.320 21460.0/ PLOG/ 10.0000 8.848E+030 -6.080 20660.0/ C2H4O2H<=>C2H4+HO2 3.918E+040 -10.200 22250.0 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 3.918E+040 -10.200 22250.0/ PLOG/ 1.0000 6.825E+040 -9.610 23840.0/ PLOG/ 10.0000 3.980E+034 -7.250 23250.0/ C2H4O2H<=>CH3CHO+OH 5.819E+026 -7.970 20860.0 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415¡§C4427 PLOG/ 0.0400 5.819E+026 -7.970 20860.0/ PLOG/ 1.0000 5.520E+034 -9.880 26230.0/ PLOG/ 10.0000 1.188E+034 -9.020 29210.0/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ H2+C2H5O2<=>H+C2H5O2H 1.500E+014 0.000 26030.0 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !============================================================================== !\SUBSPECIES: \C2H5O2H !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C2H5O2+HO2<=>C2H5O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) C2H5O2+CH2O<=>C2H5O2H+HCO 1.990E+012 0.000 11660.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H5O2+CH4<=>C2H5O2H+CH3 1.810E+011 0.000 18480.0 !\AUTHOR: !\REF:BASED ON CH4+CH3O2 C2H5O2+CH3OH<=>C2H5O2H+CH2OH 1.810E+012 0.000 13710.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !______________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !______________________________________________________________________________ C2H5O2H<=>C2H5O+OH 6.310E+014 0.000 42300.0 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995¡§C1003 !============================================================================== !\ENDSUBSPECIES: \C2H5O2H !============================================================================== !============================================================================== !\SUBSPECIES: C2H4O1-2 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C2H4O1-2<=>CH3+HCO 3.630E+013 0.000 57200.0 !\AUTHOR: !\REF:LIFSHITZ ET AL. 1983 C2H4O1-2<=>CH3CHO 7.407E+012 0.000 53800.0 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C2H4O1-2+H<=>C2H3O1-2+H2 8.000E+013 0.000 9680.0 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) C2H4O1-2+OH<=>C2H3O1-2+H2O 1.780E+013 0.000 3610.0 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) C2H4O1-2+HO2<=>C2H3O1-2+H2O2 1.130E+013 0.000 30430.0 !\AUTHOR: !\REF:ANALOGY WITH ETHENE C2H4O1-2+CH3<=>C2H3O1-2+CH4 1.070E+012 0.000 11830.0 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH 1.200E+011 0.000 6750.0 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H 1.130E+013 0.000 30430.0 !\AUTHOR: !\REF:ANALOGY WITH ETHENE C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H 1.130E+013 0.000 30430.0 !\AUTHOR: !\REF:ANALOGY WITH ETHENE !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA !------------------------------------------------------------------------------- C2H3O1-2<=>CH3CO 8.500E+014 0.000 14000.0 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) C2H3O1-2<=>CH2CHO 1.000E+014 0.000 14000.0 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !============================================================================== !\ENDSUBSPECIES: \C2H4O1-2 !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \C2H6 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H4 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C2H3+H(+M)<=>C2H4(+M) 6.080E+012 0.270 280.0 !\AUTHOR: !\REF:GRI 3.0 LOW/ 1.400E+030 -3.860 3320.0/ TROE/ 7.820E-001 2.075E+002 2.663E+003 6.095E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H4(+M)<=>H2+H2CC(+M) 8.000E+012 0.440 88770.0 !\AUTHOR: !\REF:GRI LOW/ 7.000E+050 -9.310 99860.0/ TROE/ 7.345E-001 1.800E+002 1.035E+003 5.417E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C2H4+O2<=>C2H3+HO2 4.220E+013 0.000 57623.1 !\AUTHOR: !\REF:CHECK EFFECT!\!\!\!\!\ C2H4+H<=>C2H3+H2 5.070E+007 1.930 12950.0 !\AUTHOR: !\REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) C2H4+OH<=>C2H3+H2O 2.230E+004 2.745 2215.5 !\AUTHOR: !\REF: FROM STANFORD C2H4+CH3O<=>C2H3+CH3OH 1.200E+011 0.000 6750.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+000 3.754 27132.0 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION C2H4+C2H5O2<=>C2H3+C2H5O2H 8.590E+000 3.754 27132.0 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION C2H4+CH3CO3<=>C2H3+CH3CO3H 1.130E+013 0.000 30430.0 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) C2H4+CH3<=>C2H3+CH4 9.760E+002 2.947 15148.0 !\AUTHOR: !\REF: DUP C2H4+CH3<=>C2H3+CH4 8.130E-005 4.417 8835.8 DUP !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ C2H4+O<=>CH3+HCO 7.453E+006 1.880 183.0 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 C2H4+O<=>CH2CHO+H 6.098E+006 1.880 183.0 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 CH+CH4<=>C2H4+H 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). CH2(S)+CH3<=>C2H4+H 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:MARINOV ESTIMATE. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !______________________________________________________________________________ C2H4+OH<=>CH3+CH2O 5.350E+000 2.920 -1732.7 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 PLOG/ 0.0100 5.350E+000 2.920 -1732.7/ PLOG/ 0.0250 3.190E+001 2.710 -1172.3/ PLOG/ 0.1000 5.550E+002 2.360 -180.8/ PLOG/ 1.0000 1.780E+005 1.680 2060.5/ PLOG/ 10.0000 2.370E+009 0.560 6006.7/ PLOG/ 100.0000 2.760E+013 -0.500 11455.1/ C2H4+OH<=>CH3CHO+H 2.370E-007 5.300 -2050.6 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 PLOG/ 0.0100 2.370E-007 5.300 -2050.6/ PLOG/ 0.0250 8.730E-005 4.570 -618.0/ PLOG/ 0.1000 4.030E-001 3.540 1881.7/ PLOG/ 1.0000 2.380E-002 3.910 1722.7/ PLOG/ 10.0000 8.250E+008 1.010 10507.3/ PLOG/ 100.0000 6.800E+009 0.810 13867.3/ C2H4+OH<=>C2H3OH+H 1.040E+004 2.600 4121.0 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 PLOG/ 0.0100 1.040E+004 2.600 4121.0/ PLOG/ 0.0250 1.070E+004 2.600 4129.0/ PLOG/ 0.1000 1.520E+004 2.560 4238.3/ PLOG/ 1.0000 3.190E+005 2.190 5255.6/ PLOG/ 10.0000 1.940E+008 1.430 7828.8/ PLOG/ 100.0000 8.550E+010 0.750 11490.8/ C2H4+OH<=>PC2H4OH 1.740E+043 -10.461 7698.7 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 PLOG/ 0.0100 1.740E+043 -10.461 7698.7/ PLOG/ 0.0250 3.250E+037 -8.629 5214.7/ PLOG/ 0.1000 1.840E+035 -7.750 4908.9/ PLOG/ 1.0000 2.560E+036 -7.752 6946.1/ PLOG/ 10.0000 3.700E+033 -6.573 7605.9/ PLOG/ 100.0000 1.120E+026 -4.101 5757.0/ !______________________________________________________________________________ !\REACTIONCLASS: \ALKENE_RO2_CYC_ETH_RO \A \N \EA !______________________________________________________________________________ C2H4+HO2<=>C2H4O1-2+OH 3.345E+012 0.000 17190.0 !\AUTHOR: !\REF:BAULCH AND COBOS C2H4+CH3O2<=>C2H4O1-2+CH3O 2.820E+012 0.000 17110.0 !\AUTHOR: !\REF:PITZ ESTIMATE C2H4+C2H5O2<=>C2H4O1-2+C2H5O 2.820E+012 0.000 17110.0 !\AUTHOR: !\REF:PITZ ESTIMATE !============================================================================== !\SUBSPECIES: \C2H3 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ C2H2+H(+M)<=>C2H3(+M) 1.710E+010 1.266 2709.0 !\AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 LOW/ 6.346E+031 -4.664 3780.0/ TROE/ 7.880E-001 -1.020E+004 1.000E-030/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ C2H3+O2<=>C2H3OO 4.07E+27 -4.67 5222 ! !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.55E+24 -5.45 9662.0/ PLOG/1.000E-01 3.48E+56 -15.01 19160.0/ PLOG/3.160E-01 1.25E+64 -16.97 21290.0/ PLOG/1.000E+00 3.34E+61 -15.79 20150.0/ PLOG/3.160E+00 7.34E+53 -13.11 17300.0/ PLOG/1.000E+01 4.16E+48 -11.21 16000.0/ PLOG/3.160E+01 2.33E+43 -9.38 14810.0/ PLOG/1.000E+02 3.41E+39 -8.04 14360.0/ DUP C2H3+O2<=>C2H3OO 4.07E+27 -4.67 5222 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.78E-09 4.15 -4707.0/ PLOG/1.000E-01 2.36E+22 -4.52 2839.0/ PLOG/3.160E-01 2.00E+26 -5.43 2725.0/ PLOG/1.000E+00 6.13E+28 -5.89 3154.0/ PLOG/3.160E+00 2.14E+29 -5.8 3520.0/ PLOG/1.000E+01 3.48E+28 -5.37 3636.0/ PLOG/3.160E+01 3.32E+27 -4.95 3610.0/ PLOG/1.000E+02 1.03E+27 -4.72 3680.0/ DUP C2H3+O2<=>CHCHO+OH 2.84E+14 -0.8 7232 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 3.91E+11 -0.11 2131.0/ PLOG/1.000E-01 1.13E+09 0.55 46.0/ PLOG/3.160E-01 8.46E+08 0.56 0.7/ PLOG/1.000E+00 2.75E+14 -1.83 4.6/ PLOG/3.160E+00 2.58E+20 -2.84 7530.0/ PLOG/1.000E+01 9.18E+14 -2.26 -0.4/ PLOG/3.160E+01 6.11E+25 -4.21 13050.0/ PLOG/1.000E+02 1.65E+30 -5.35 18430.0/ DUP C2H3+O2<=>CHCHO+OH 2.84E+14 -0.8 7232 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 9.91E+11 -0.66 -0.6/ PLOG/1.000E-01 6.94E+14 -1.16 4542.0/ PLOG/3.160E-01 2.79E+13 -0.72 3479.0/ PLOG/1.000E+00 4.99E+11 -0.14 1995.0/ PLOG/3.160E+00 2.35E+10 0.23 1573.0/ PLOG/1.000E+01 1.70E+14 -0.82 4450.0/ PLOG/3.160E+01 1.42E+11 0.05 3774.0/ PLOG/1.000E+02 3.17E+11 -0.02 5338.0/ DUP C2H3+O2<=>CH2CHO+O 1.76E+12 0.15 4205 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 7.88E+20 -2.67 6742.0/ PLOG/1.000E-01 7.72E+20 -2.67 6713.0/ PLOG/3.160E-01 9.87E+20 -2.7 6724.0/ PLOG/1.000E+00 7.10E+20 -2.65 6489.0/ PLOG/3.160E+00 4.50E+20 -2.53 6406.0/ PLOG/1.000E+01 1.76E+23 -3.22 8697.0/ PLOG/3.160E+01 3.14E+25 -3.77 11530.0/ PLOG/1.000E+02 1.02E+26 -3.8 13910.0/ DUP C2H3+O2<=>CH2CHO+O 1.76E+12 0.15 4205 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.36E+10 0.62 -277.6/ PLOG/1.000E-01 1.42E+10 0.62 -247.7/ PLOG/3.160E-01 1.66E+10 0.6 -162.5/ PLOG/1.000E+00 2.02E+10 0.58 38.4/ PLOG/3.160E+00 9.75E+09 0.67 248.0/ PLOG/1.000E+01 7.34E+09 0.72 778.1/ PLOG/3.160E+01 1.57E+09 0.92 1219.0/ PLOG/1.000E+02 7.85E+07 1.28 1401.0/ DUP C2H3+O2<=>C2H2+HO2 6.49E+06 1.5 5218 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.08E+07 1.28 3322.0/ PLOG/1.000E-01 7.75E+06 1.33 3216.0/ PLOG/3.160E-01 1.21E+07 1.27 3311.0/ PLOG/1.000E+00 2.15E+07 1.19 3367.0/ PLOG/3.160E+00 1.13E+08 1 3695.0/ PLOG/1.000E+01 1.31E+11 0.12 5872.0/ PLOG/3.160E+01 1.19E+09 0.82 5617.0/ PLOG/1.000E+02 1.06E+17 -1.45 12230.0/ DUP C2H3+O2<=>C2H2+HO2 6.49E+06 1.5 5218 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 4.76E+01 2.75 -796.4/ PLOG/1.000E-01 5.16E+01 2.73 -768.3/ PLOG/3.160E-01 5.55E+01 2.73 -658.5/ PLOG/1.000E+00 4.60E+01 2.76 -492.8/ PLOG/3.160E+00 3.75E+00 3.07 -601.0/ PLOG/1.000E+01 5.48E+00 3.07 85.7/ PLOG/3.160E+01 4.47E+08 0 955.0/ PLOG/1.000E+02 2.02E+01 2.94 1847.0/ DUP !\DUP\PDEPP C2H3+O2<=>CHOCHO+H 3.08E+12 -0.26 3277 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 4.79E+14 -1.03 912.0/ PLOG/1.000E-01 5.03E+14 -1.04 922.5/ PLOG/3.160E-01 6.43E+14 -1.07 982.9/ PLOG/1.000E+00 3.73E+15 -1.29 1441.0/ PLOG/3.160E+00 2.44E+18 -2.13 3234.0/ PLOG/1.000E+01 1.30E+15 -1.09 2393.0/ PLOG/3.160E+01 3.57E+33 -6.5 14910.0/ PLOG/1.000E+02 3.28E+31 -5.76 16250.0/ DUP C2H3+O2<=>CHOCHO+H 3.08E+12 -0.26 3277 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 2.80E-04 4.04 -7019.0/ PLOG/1.000E-01 3.45E-04 4.01 -6978.0/ PLOG/3.160E-01 9.73E-04 3.89 -6768.0/ PLOG/1.000E+00 4.98E-01 3.15 -5496.0/ PLOG/3.160E+00 1.34E+05 1.67 -2931.0/ PLOG/1.000E+01 4.50E+15 -3.08 -4836.0/ PLOG/3.160E+01 3.84E+10 0.22 941.3/ PLOG/1.000E+02 2.75E+08 0.83 857.6/ DUP C2H3+O2<=>CH2CO+OH 1.17E+03 2.43 7074 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 8.66E+02 2.41 6061.0/ PLOG/1.000E-01 8.91E+02 2.41 6078.0/ PLOG/3.160E-01 9.43E+02 2.4 6112.0/ PLOG/1.000E+00 1.06E+03 2.39 6180.0/ PLOG/3.160E+00 1.09E+03 2.38 6179.0/ PLOG/1.000E+01 1.39E+03 2.36 6074.0/ PLOG/3.160E+01 2.49E+06 1.42 8480.0/ PLOG/1.000E+02 1.66E+10 0.36 12010.0/ DUP C2H3+O2<=>CH2CO+OH 1.17E+03 2.43 7074 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.82E-01 3.12 1331.0/ PLOG/1.000E-01 2.07E-01 3.11 1383.0/ PLOG/3.160E-01 2.71E-01 3.08 1496.0/ PLOG/1.000E+00 5.26E-01 3.01 1777.0/ PLOG/3.160E+00 1.37E+00 2.9 2225.0/ PLOG/1.000E+01 4.19E-01 2.93 2052.0/ PLOG/3.160E+01 1.19E-04 4.21 2043.0/ PLOG/1.000E+02 1.30E-03 3.97 3414.0/ DUP C2H3+O2<=>CH2O+HCO 1.16E+16 -1.13 3791 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 2.49E+36 -7.6 12640.0/ PLOG/1.000E-01 2.43E+36 -7.6 12610.0/ PLOG/3.160E-01 1.95E+36 -7.57 12490.0/ PLOG/1.000E+00 2.73E+35 -7.32 11820.0/ PLOG/3.160E+00 1.43E+36 -7.47 12460.0/ PLOG/1.000E+01 5.18E+35 -7.2 13430.0/ PLOG/3.160E+01 3.19E+20 -2.57 5578.0/ PLOG/1.000E+02 2.73E+33 -6.28 16000.0/ DUP C2H3+O2<=>CH2O+HCO 1.16E+16 -1.13 3791 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 4.54E+15 -1.28 515.3/ PLOG/1.000E-01 4.59E+15 -1.28 513.0/ PLOG/3.160E-01 4.81E+15 -1.29 520.6/ PLOG/1.000E+00 6.08E+15 -1.31 645.7/ PLOG/3.160E+00 9.45E+15 -1.36 1066.0/ PLOG/1.000E+01 2.56E+15 -1.18 1429.0/ PLOG/3.160E+01 1.03E+69 -19.23 14760.0/ PLOG/1.000E+02 4.21E+10 0.19 830.6/ DUP C2H3+O2=>CH2O+H+CO 1.16E+16 -1.13 3791 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 5.82E+36 -7.6 12640.0/ PLOG/1.000E-01 5.66E+36 -7.6 12610.0/ PLOG/3.160E-01 4.55E+36 -7.57 12490.0/ PLOG/1.000E+00 6.36E+35 -7.32 11820.0/ PLOG/3.160E+00 3.35E+36 -7.47 12460.0/ PLOG/1.000E+01 1.21E+36 -7.2 13430.0/ PLOG/3.160E+01 7.43E+20 -2.57 5578.0/ PLOG/1.000E+02 6.36E+33 -6.28 16000.0/ DUP C2H3+O2=>CH2O+H+CO 1.16E+16 -1.13 3791 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.06E+16 -1.28 515.3/ PLOG/1.000E-01 1.07E+16 -1.28 513.0/ PLOG/3.160E-01 1.13E+16 -1.29 520.6/ PLOG/1.000E+00 1.42E+16 -1.31 645.7/ PLOG/3.160E+00 2.20E+16 -1.36 1066.0/ PLOG/1.000E+01 5.98E+15 -1.18 1429.0/ PLOG/3.160E+01 2.39E+69 -19.23 14760.0/ PLOG/1.000E+02 9.81E+10 0.19 830.6/ DUP C2H3+O2<=>CO+CH3O 3.09E+13 -0.89 3682 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 8.19E+18 -2.66 3201.0/ PLOG/1.000E-01 4.06E+14 -1.32 885.8/ PLOG/3.160E-01 4.34E+14 -1.33 900.6/ PLOG/1.000E+00 1.03E+11 -0.33 -747.8/ PLOG/3.160E+00 1.89E+12 -3 -8995.0/ PLOG/1.000E+01 1.93E+24 -5.63 1.8/ PLOG/3.160E+01 1.10E+18 -2.22 5178.0/ PLOG/1.000E+02 5.79E+32 -6.45 16810.0/ DUP C2H3+O2<=>CO+CH3O 3.09E+13 -0.89 3682 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.29E+09 0.18 -1717.0/ PLOG/1.000E-01 5.99E+11 -2.93 -9564.0/ PLOG/3.160E-01 2.91E+11 -2.93 -10120.0/ PLOG/1.000E+00 5.77E+21 -3.54 4772.0/ PLOG/3.160E+00 4.99E+15 -1.62 1849.0/ PLOG/1.000E+01 9.33E+16 -1.96 3324.0/ PLOG/3.160E+01 1.02E+72 -20.69 15860.0/ PLOG/1.000E+02 1.10E+09 0.31 1024.0/ DUP C2H3+O2<=>CO2+CH3 6.16E+13 -1.05 3743 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 2.37E+35 -7.76 12630.0/ PLOG/1.000E-01 1.73E+35 -7.72 12520.0/ PLOG/3.160E-01 4.47E+34 -7.55 12140.0/ PLOG/1.000E+00 7.25E+31 -6.7 10440.0/ PLOG/3.160E+00 3.63E+35 -7.75 12830.0/ PLOG/1.000E+01 2.09E+35 -7.53 14050.0/ PLOG/3.160E+01 3.84E+18 -2.44 5408.0/ PLOG/1.000E+02 1.21E+32 -6.32 16190.0/ DUP C2H3+O2<=>CO2+CH3 6.16E+13 -1.05 3743 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 6.27E+13 -1.16 406.3/ PLOG/1.000E-01 6.24E+13 -1.16 401.4/ PLOG/3.160E-01 6.12E+13 -1.16 397.0/ PLOG/1.000E+00 5.32E+13 -1.14 446.7/ PLOG/3.160E+00 1.45E+14 -1.26 987.7/ PLOG/1.000E+01 5.02E+13 -1.11 1409.0/ PLOG/3.160E+01 1.40E+70 -20.11 15430.0/ PLOG/1.000E+02 9.21E+08 0.25 855.3/ DUP C2H3OO<=>CHCHO+OH 5.89E+36 -7.1 51440 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 3.64E+49 -12.13 67420.0/ PLOG/1.000E-01 1.44E+36 -9.92 41220.0/ PLOG/3.160E-01 4.18E+40 -10.53 43670.0/ PLOG/1.000E+00 3.79E+46 -10.72 51900.0/ PLOG/3.160E+00 1.60E+49 -11.24 54150.0/ PLOG/1.000E+01 2.38E+51 -11.64 56980.0/ PLOG/3.160E+01 2.00E+54 -12.22 61840.0/ PLOG/1.000E+02 9.54E+195 -52.27 163500.0/ DUP C2H3OO<=>CHCHO+OH 5.89E+36 -7.1 51440 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.17E+56 -14.81 60700.0/ PLOG/1.000E-01 2.32E+40 -9.39 50420.0/ PLOG/3.160E-01 1.61E+43 -9.99 50290.0/ PLOG/1.000E+00 2.33E+124 -36.77 70100.0/ PLOG/3.160E+00 1.88E+103 -29.49 65410.0/ PLOG/1.000E+01 5.96E+86 -23.81 62170.0/ PLOG/3.160E+01 1.51E+57 -13.94 55390.0/ PLOG/1.000E+02 1.79E+34 -6.4 50000.0/ DUP C2H3OO<=>CH2CHO+O 1.22E+29 -4.71 42340 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 2.70E+180 -48.19 169300.0/ PLOG/1.000E-01 3.90E+38 -8.69 42770.0/ PLOG/3.160E-01 4.57E+47 -11.21 47050.0/ PLOG/1.000E+00 7.62E+81 -21.28 65080.0/ PLOG/3.160E+00 1.86E+68 -16.83 60680.0/ PLOG/1.000E+01 2.02E+55 -12.69 55840.0/ PLOG/3.160E+01 1.11E+53 -11.79 56690.0/ PLOG/1.000E+02 4.30E+48 -10.31 56090.0/ DUP C2H3OO<=>CH2CHO+O 1.22E+29 -4.71 42340 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.47E+30 -6.64 41110.0/ PLOG/1.000E-01 9.65E-12 5.96 22890.0/ PLOG/3.160E-01 3.95E+22 -3.71 36270.0/ PLOG/1.000E+00 2.39E+33 -6.62 41280.0/ PLOG/3.160E+00 6.37E+31 -5.96 41260.0/ PLOG/1.000E+01 2.13E+29 -5.1 40710.0/ PLOG/3.160E+01 4.66E+27 -4.5 40530.0/ PLOG/1.000E+02 5.99E+25 -3.85 40120.0/ DUP C2H3OO<=>CHOCHO+H 4.72E+20 -2.69 32320 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 6.41E+80 -22.2 51750.0/ PLOG/1.000E-01 3.31E+65 -17.01 48090.0/ PLOG/3.160E-01 5.98E+51 -12.62 43000.0/ PLOG/1.000E+00 1.48E+44 -10.12 40790.0/ PLOG/3.160E+00 1.26E+59 -14.33 51390.0/ PLOG/1.000E+01 4.93E+26 -4.67 34320.0/ PLOG/3.160E+01 2.06E+33 -6.38 39520.0/ PLOG/1.000E+02 1.30E+32 -5.92 40660.0/ DUP C2H3OO<=>CHOCHO+H 4.72E+20 -2.69 32320 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.19E+28 -6.01 28740.0/ PLOG/1.000E-01 1.40E+25 -4.8 28940.0/ PLOG/3.160E-01 2.91E+20 -3.29 27550.0/ PLOG/1.000E+00 1.58E+19 -2.82 27620.0/ PLOG/3.160E+00 1.93E+22 -3.54 29980.0/ PLOG/1.000E+01 7.51E+29 -5.75 34490.0/ PLOG/3.160E+01 7.14E+61 -16.16 43280.0/ PLOG/1.000E+02 1.14E+19 -2.56 29670.0/ DUP C2H3OO<=>CH2CO+OH 1.55E+24 -3.87 49850 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.15E+47 -12.28 75330.0/ PLOG/1.000E-01 8.43E+09 -2.06 33720.0/ PLOG/3.160E-01 6.06E+04 0.17 34220.0/ PLOG/1.000E+00 1.51E+19 -3.61 43060.0/ PLOG/3.160E+00 2.13E+33 -7.39 51610.0/ PLOG/1.000E+01 4.44E+36 -7.99 54680.0/ PLOG/3.160E+01 1.19E+37 -7.8 56460.0/ PLOG/1.000E+02 9.08E+35 -7.21 57550.0/ DUP C2H3OO<=>CH2CO+OH 1.55E+24 -3.87 49850 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 2.31E+02 -0.73 25710.0/ PLOG/1.000E-01 1.83E-23 7.84 20190.0/ PLOG/3.160E-01 3.82E+63 -20.44 43420.0/ PLOG/1.000E+00 3.18E+27 -7.76 37230.0/ PLOG/3.160E+00 2.32E-05 3.47 31560.0/ PLOG/1.000E+01 1.06E-01 2.64 34160.0/ PLOG/3.160E+01 5.62E+02 1.7 36450.0/ PLOG/1.000E+02 1.11E+07 0.52 38670.0/ DUP C2H3OO<=>CH2O+HCO 1.19E+20 -2.29 30170 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 1.66E+174 -55.52 60320.0/ PLOG/1.000E-01 9.03E+66 -17.25 48120.0/ PLOG/3.160E-01 1.82E+43 -9.87 37960.0/ PLOG/1.000E+00 8.64E+33 -6.88 34370.0/ PLOG/3.160E+00 7.29E+171 -43.53 191900.0/ PLOG/1.000E+01 1.03E+32 -6.06 35500.0/ PLOG/3.160E+01 1.85E+34 -6.57 38510.0/ PLOG/1.000E+02 5.70E+29 -5.19 36800.0/ DUP C2H3OO<=>CH2O+HCO 1.19E+20 -2.29 30170 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 2.27E+35 -7.97 31280.0/ PLOG/1.000E-01 2.08E+26 -4.96 28780.0/ PLOG/3.160E-01 1.45E+20 -3.08 26630.0/ PLOG/1.000E+00 1.06E+130 -39.38 54700.0/ PLOG/3.160E+00 2.35E+34 -6.87 35700.0/ PLOG/1.000E+01 2.18E+175 -53.78 68500.0/ PLOG/3.160E+01 1.07E+185 -54.22 88990.0/ PLOG/1.000E+02 4.68E+02 1.81 18100.0/ DUP C2H3OO=>CH2O+H+CO 1.19E+20 -2.29 30170 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 3.88E+174 -55.52 60320.0/ PLOG/1.000E-01 2.11E+67 -17.25 48120.0/ PLOG/3.160E-01 4.26E+43 -9.87 37960.0/ PLOG/1.000E+00 2.02E+34 -6.88 34370.0/ PLOG/3.160E+00 1.70E+172 -43.53 191900.0/ PLOG/1.000E+01 2.40E+32 -6.06 35500.0/ PLOG/3.160E+01 4.32E+34 -6.57 38510.0/ PLOG/1.000E+02 1.33E+30 -5.19 36800.0/ DUP C2H3OO=>CH2O+H+CO 1.19E+20 -2.29 30170 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 5.29E+35 -7.97 31280.0/ PLOG/1.000E-01 4.85E+26 -4.96 28780.0/ PLOG/3.160E-01 3.37E+20 -3.08 26630.0/ PLOG/1.000E+00 2.46E+130 -39.38 54700.0/ PLOG/3.160E+00 5.49E+34 -6.87 35700.0/ PLOG/1.000E+01 5.09E+175 -53.78 68500.0/ PLOG/3.160E+01 2.49E+185 -54.22 88990.0/ PLOG/1.000E+02 1.09E+03 1.81 18100.0/ DUP C2H3OO<=>CO+CH3O 1.16E-01 3.16 18420 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 5.20E+33 -7.92 31320.0/ PLOG/1.000E-01 1.26E+98 -27.09 64060.0/ PLOG/3.160E-01 1.80E+33 -7.27 33760.0/ PLOG/1.000E+00 3.83E+33 -7.2 35100.0/ PLOG/3.160E+00 1.28E+79 -19.61 74870.0/ PLOG/1.000E+01 4.07E+32 -6.62 37210.0/ PLOG/3.160E+01 6.86E+44 -10.04 47030.0/ PLOG/1.000E+02 1E-10 0.0 0.0/ !PLOG/1.000E+02 -1.07E+04 1.33 15620.0/ DUP C2H3OO<=>CO+CH3O 1.16E-01 3.16 18420 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 PLOG/1.000E-02 2.31E+129 -41.86 45850.0/ PLOG/1.000E-01 2.42E+28 -5.99 30540.0/ PLOG/3.160E-01 8.69E-50 16.63 -3900.0/ PLOG/1.000E+00 1.19E-39 13.61 -1317.0/ PLOG/3.160E+00 8.80E+86 -23.08 61010.0/ PLOG/1.000E+01 1.27E+03 1.44 18660.0/ PLOG/3.160E+01 1.97E+17 -2.23 28590.0/ PLOG/1.000E+02 3.25E+04 1.694 23327.6/ !PLOG/1.000E+02 1.16E-07 4.81 12010.0/ DUP CHOCHO+OH=>HCO+CO+H2O 61329.9 2.65 -4586.4 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C2H3+H<=>C2H2+H2 1.700E+014 0.000 0.0 !\AUTHOR: !\REF:86TSA/ HAM C2H3+H<=>H2CC+H2 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:USC ESTIMATE C2H3+OH<=>C2H2+H2O 3.011E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) C2H3+CH3<=>CH4+C2H2 3.920E+011 0.000 0.0 !\AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) C2H3+C2H3<=>C2H2+C2H4 9.600E+011 0.000 0.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !============================================================================== !\ENDSUBSPECIES: \C2H3 !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \C2H4 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H2 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C2H+H(+M)<=>C2H2(+M) 1.000E+017 0.000 0.0 !\AUTHOR: !\REF: GRI 3.0 LOW/ 3.750E+033 -4.800 1900.0/ TROE/ 6.460E-001 1.320E+002 1.315E+003 5.566E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ C2H2(+M)<=>H2CC(+M) 8.000E+014 -0.520 50750.0 !\AUTHOR: !\REF:99 LAS/ WA LOW/ 2.450E+015 -0.640 49700.0/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ C2H2+O<=>CH2+CO 7.395E+008 1.280 2472.0 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 C2H2+O<=>HCCO+H 2.958E+009 1.280 2472.0 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 C2H2+HO2<=>CH2CO+OH 6.030E+009 0.000 7949.0 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 C2H2+HCO<=>C2H3+CO 1.000E+007 2.000 6000.0 !\AUTHOR: !\REF:GRI 3.0 AND USC II C2H2+CH2<=>C3H3+H 1.200E+013 0.000 6620.0 !\AUTHOR: !\REF:GRI 3.0 AND USC II C2H2+CH2(S)<=>C3H3+H 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:GRI 3.0 AND USC II C2H2+HCCO<=>C3H3+CO 1.000E+011 0.000 3000.0 !\AUTHOR: !\REF:GRI 3.0 AND USC II H2CC+H<=>C2H2+H 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:GRI 3.0 AND USC II H2CC+OH<=>CH2CO+H 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:GRI 3.0 AND USC II H2CC+O2<=>HCO+HCO 1.000E+013 0.000 0.0 !\AUTHOR: !\REF:GRI 3.0 AND USC II !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !______________________________________________________________________________ C2H2+OH<=>C2H+H2O 2.632E+006 2.140 17060.0 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 C2H2+OH<=>HCCOH+H 2.800E+005 2.280 12420.0 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 PLOG/ 0.0100 2.800E+005 2.280 12420.0/ PLOG/ 0.0250 7.467E+005 2.160 12550.0/ PLOG/ 0.1000 1.776E+006 2.040 12670.0/ PLOG/ 1.0000 2.415E+006 2.000 12710.0/ PLOG/ 10.0000 3.210E+006 1.970 12810.0/ PLOG/ 100.0000 7.347E+006 1.890 13600.0/ C2H2+OH<=>CH2CO+H 1.578E+003 2.560 -844.5 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 PLOG/ 0.0100 1.578E+003 2.560 -844.5/ PLOG/ 0.0250 1.518E+004 2.280 -292.1/ PLOG/ 0.1000 3.017E+005 1.920 598.1/ PLOG/ 1.0000 7.528E+006 1.550 2106.0/ PLOG/ 10.0000 5.101E+006 1.650 3400.0/ PLOG/ 100.0000 1.457E+004 2.450 4477.0/ C2H2+OH<=>CH3+CO 4.757E+005 1.680 -329.8 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 PLOG/ 0.0100 4.757E+005 1.680 -329.8/ PLOG/ 0.0250 4.372E+006 1.400 226.5/ PLOG/ 0.1000 7.648E+007 1.050 1115.0/ PLOG/ 1.0000 1.277E+009 0.730 2579.0/ PLOG/ 10.0000 4.312E+008 0.920 3736.0/ PLOG/ 100.0000 8.250E+005 1.770 4697.0/ C2H2+OH<=>C2H2OH 3.913E+032 -7.126 5824.0 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 PLOG/ 0.0100 3.913E+032 -7.126 5824.0/ PLOG/ 0.0250 1.067E+032 -6.847 5508.0/ PLOG/ 0.1000 1.646E+032 -6.717 5822.0/ PLOG/ 1.0000 1.387E+031 -6.087 6348.0/ PLOG/ 10.0000 2.892E+029 -5.288 7055.0/ PLOG/ 100.0000 1.367E+025 -3.754 6543.0/ H+HCCOH<=>H+CH2CO 1.000E+013 0.000 0.0 !\AUTHOR: !\REF:GRI 2.11 !============================================================================== !\SUBSPECIES: \C2H !============================================================================== C2H+O2<=>CO2+CHV 2.170E+010 0.000 0.0 !\AUTHOR: !\REF:DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261 (1996) 450, C2H+O2 C2H+O2<=>HCO+CO 5.000E+013 0.000 1500.0 !\AUTHOR: !\REF:GRI C2H+O<=>CO+CHV 6.200E+012 0.000 0.0 !\AUTHOR: !\REF:OHV KATHROTIA ET AL. COMB & FLAME 2010 C2H+O<=>CO+CH 5.000E+013 0.000 0.0 !\AUTHOR: !\REF:GRI C2H+H2<=>H+C2H2 4.900E+005 2.500 560.0 !\AUTHOR: !\REF:GRI C2H+OH<=>H+HCCO 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:GRI !============================================================================== !\SUBSPECIES: \C2H !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: C2H2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH3CHO !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ CH3CHO(+M)<=>CH3+HCO(+M) 2.450E+022 -1.740 86355.0 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 LOW/ 1.030E+059 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ CH3CHO(+M)<=>CH4+CO(+M) 2.720E+021 -1.740 86355.0 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 LOW/ 1.144E+058 -11.300 95912.5/ TROE/ 2.490E-003 7.181E+002 6.089E+000 3.780E+003/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH3CHO+O2<=>CH3CO+HO2 3.010E+013 0.000 39150.0 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) CH3CHO+O<=>CH3CO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE CH3CHO+H<=>CH3CO+H2 1.310E+005 2.580 1220.0 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 CH3CHO+OH<=>CH3CO+H2O 3.370E+012 0.000 -619.0 !\AUTHOR: !\REF:JUAN LI'S PHD THESIS CH3CHO+HO2<=>CH3CO+H2O2 3.010E+012 0.000 11920.0 !\AUTHOR: !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) CH3CHO+CH3<=>CH3CO+CH4 7.080E-004 4.580 1966.0 !\AUTHOR: !\REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167¡§C174 CH3CHO+CH3O2<=>CH3CO+CH3O2H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) CH3CHO+CH3CO3<=>CH3CO+CH3CO3H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) CH3CHO+H<=>CH2CHO+H2 2.720E+003 3.100 5210.0 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 CH3CHO+OH<=>CH2CHO+H2O 1.720E+005 2.400 815.0 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !______________________________________________________________________________ CH3CHO+OH<=>CH3+HOCHO 3.000E+015 -1.076 0.0 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !============================================================================== !\SUBSPECIES: \CH3CO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !______________________________________________________________________________ CH3CO(+M)<=>CH3+CO(+M) 1.070E+012 0.630 16900.0 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 LOW/ 5.650E+018 -0.970 14600.0/ TROE/ 6.290E-001 8.730E+009 5.520E+000 7.600E+007/ CH3CO(+M)<=>CH2CO+H(+M) 9.413E+007 1.917 44987.2 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 LOW/ 1.516E+051 -10.270 55390.0/ TROE/ 6.009E-001 8.103E+009 6.677E+002 5.000E+009/ !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH3CO+H<=>CH2CO+H2 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:ESTIMATE CH3CO+O<=>CH2CO+OH 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:ESTIMATE CH3CO+CH3<=>CH2CO+CH4 5.000E+013 0.000 0.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ CH3CO+O2<=>CH3CO3 1.200E+011 0.000 -1100.0 !\AUTHOR: !\REF: CURRAN ESTIMATE CH3CO3+HO2<=>CH3CO3H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) H2O2+CH3CO3<=>HO2+CH3CO3H 2.410E+012 0.000 9936.0 !\AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH4+CH3CO3<=>CH3+CH3CO3H 1.810E+011 0.000 18480.0 !\AUTHOR: !\REF:BASED ON CH4+CH3O2 !============================================================================== !\ENDSUBSPECIES: \CH3CO !============================================================================== !============================================================================== !\SUBSPECIES: \C2H3OH !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C2H3OH<=>CH3CHO 7.420E+046 -10.560 67420.0 !\AUTHOR: !\REF:CHANGED PRODUCTS FROM CH3+HCO PLOG/ 0.1000 7.420E+046 -10.560 67420.0/ PLOG/ 1.0000 4.420E+042 -9.090 67069.2/ PLOG/ 100.0000 2.900E+027 -4.350 61612.9/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C2H3OH+O2<=>CH2CHO+HO2 5.310E+011 0.210 39830.0 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA C2H3OH+O<=>CH2CHO+OH 1.875E+006 1.900 -860.0 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA C2H3OH+H<=>CH2CHO+H2 1.480E+003 3.077 7220.0 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, C2H3OH+OH<=>CH2CHO+H2O 3.330E+009 1.100 540.5 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA C2H3OH+CH3<=>CH2CHO+CH4 2.030E-008 5.900 1052.0 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA C2H3OH+CH3O2<=>CH2CHO+CH3O2H 3.400E+003 2.500 8922.0 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA C2H3OH+H<=>C2H2OH+H2 2.470E+007 2.030 15200.0 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ C2H3OH+H<=>PC2H4OH 3.010E+008 1.577 3670.0 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, C2H3OH+HO2<=>CH3CHO+HO2 1.490E+005 1.670 6810.0 !\AUTHOR: !\REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 !============================================================================== !\ENDSUBSPECIES: \C2H3OH !============================================================================== !============================================================================== !\SUBSPECIES: CH2CHO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ CH2CHO(+M)<=>CH2CO+H(+M) 1.430E+015 -0.150 45600.0 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 LOW/ 6.000E+029 -3.800 43423.9/ TROE/ 9.850E-001 3.930E+002 9.800E+009 5.000E+009/ CH2CHO(+M)<=>CH3+CO(+M) 2.930E+012 0.290 40300.0 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 LOW/ 9.520E+033 -5.070 41300.0/ TROE/ 7.130E-017 1.150E+003 4.990E+009 1.790E+009/ !============================================================================== !\ENDSUBSPECIES: \CH2CHO !============================================================================== !============================================================================== !\SUBSPECIES: \CH3CO3H !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ CH3CO3H<=>CH3CO2+OH 5.010E+014 0.000 40150.0 !\AUTHOR: !\REF:SAHETCHIAN ET AL. 1992 !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH3CO3+CH2O<=>CH3CO3H+HCO 1.990E+012 0.000 11660.0 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O CH3CO3+C2H6<=>CH3CO3H+C2H5 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !______________________________________________________________________________ CH3CO2+M<=>CH3+CO2+M 4.400E+015 0.000 10500.0 !\AUTHOR: !\REF:ANALOGY TO CH3CO<=>CH3+CO !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ CH2CHO+O2<=>O2CH2CHO 1.580E+077 -21.900 19350.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 PLOG/ 0.0100 1.580E+077 -21.900 19350.0/ PLOG/ 0.1000 3.880E+069 -18.840 19240.0/ PLOG/ 1.0000 7.800E+059 -15.400 17650.0/ PLOG/ 10.0000 3.050E+050 -12.200 15630.0/ CH2CHO+O2<=>CH2CO+HO2 1.880E+005 2.370 23730.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 PLOG/ 0.0100 1.880E+005 2.370 23730.0/ PLOG/ 0.1000 1.880E+005 2.370 27370.0/ PLOG/ 1.0000 2.510E+005 2.330 23800.0/ PLOG/ 10.0000 7.050E+007 1.630 25290.0/ CH2CHO+O2=>CH2O+CO+OH 2.680E+017 -1.840 6530.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 PLOG/ 0.0100 2.680E+017 -1.840 6530.0/ PLOG/ 0.1000 1.520E+020 -2.580 8980.0/ PLOG/ 1.0000 1.650E+019 -2.220 10340.0/ PLOG/ 10.0000 8.953E+013 -0.600 10120.0/ CH2CHO+O2<=>HO2CH2CO 3.640E+065 -21.870 19020.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 PLOG/ 0.0100 3.640E+065 -21.870 19020.0/ PLOG/ 0.1000 3.640E+058 -19.000 19090.0/ PLOG/ 1.0000 6.650E+048 -15.550 17460.0/ PLOG/ 10.0000 4.800E+038 -12.140 14960.0/ O2CH2CHO<=>HO2CH2CO 8.270E+030 -6.650 24500.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 PLOG/ 0.0100 8.270E+030 -6.650 24500.0/ PLOG/ 0.1000 1.730E+026 -4.990 23760.0/ PLOG/ 1.0000 9.030E+019 -2.920 22170.0/ PLOG/ 10.0000 1.430E+016 -1.670 21210.0/ O2CH2CHO<=>CH2CO+HO2 2.050E+040 -13.310 52150.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 PLOG/ 0.0100 2.050E+040 -13.310 52150.0/ PLOG/ 0.1000 5.720E+045 -14.000 52200.0/ PLOG/ 1.0000 4.160E+055 -15.760 55080.0/ PLOG/ 10.0000 1.120E+061 -16.040 60010.0/ HO2CH2CO=>CO+CH2O+OH 2.360E+017 -2.950 8100.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 PLOG/ 0.0100 2.360E+017 -2.950 8100.0/ PLOG/ 0.1000 2.380E+018 -2.950 8100.0/ PLOG/ 1.0000 2.510E+019 -2.950 8110.0/ PLOG/ 10.0000 4.160E+020 -3.020 8240.0/ HO2CH2CO<=>CH2CO+HO2 1.120E+007 -3.760 21680.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 PLOG/ 0.0100 1.120E+007 -3.760 21680.0/ PLOG/ 0.1000 1.100E+008 -3.760 21680.0/ PLOG/ 1.0000 9.200E+008 -3.730 21630.0/ PLOG/ 10.0000 2.090E+009 -3.550 21220.0/ !============================================================================== !\ENDSUBSPECIES: \CH3CO3H !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \CH3CHO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH2CO !------------------------------------------------------------------------------ CH2+CO(+M)<=>CH2CO(+M) 8.100E+011 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 LOW/ 2.690E+033 -5.110 7095.0/ TROE/ 5.907E-001 2.750E+002 1.226E+003 5.185E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH2CO+H<=>HCCO+H2 1.401E+015 -0.171 8783.2 !\AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 CH2CO+O<=>HCCO+OH 1.000E+013 0.000 8000.0 !\AUTHOR: !\REF:WKM ESTIMATE CH2CO+OH<=>HCCO+H2O 1.000E+013 0.000 2000.0 !\AUTHOR: !\REF:WKM ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ CH2CO+H<=>CH3+CO 7.704E+013 -0.171 4183.2 !\AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 CH+CH2O<=>H+CH2CO 9.460E+013 0.000 -515.0 !\AUTHOR: !\REF:REG 2.11 CH2CO+O<=>CH2+CO2 1.750E+012 0.000 1350.0 !\AUTHOR: !\REF:CURRAN ESTIMATE CH2CO+OH<=>CH2OH+CO 2.000E+012 0.000 -1010.0 !\AUTHOR: !\REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. CH2CO+CH2(S)<=>C2H4+CO 1.600E+014 0.000 0.0 !\AUTHOR: !\REF:WKM CALCULATION CH2CO+CH3<=>C2H5+CO 4.769E+004 2.312 9468.0 !\AUTHOR: !\REF:WKM CALCULATION !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ HCCO+OH=>H2+CO+CO 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:WKM CALCULATION HCCO+O=>H+CO+CO 8.000E+013 0.000 0.0 !\AUTHOR: !\REF:WKM CALCULATION !============================================================================== !\SUBSPECIES: \HCCO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !______________________________________________________________________________ CH+CO+M<=>HCCO+M 7.570E+022 -1.900 0.0 !\AUTHOR: !\REF:J. CHEM. PHYS. 108: 6709-6716 1998 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ HCCO+H<=>CH2(S)+CO 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:GRI HCCO+O2=>OH+CO+CO 1.910E+011 -0.020 1020.0 !\AUTHOR: !\REF:KLIPPENSTEIN 2002 HCCO+O2=>CO2+CO+H 4.780E+012 -0.142 1150.0 !\AUTHOR: !\REF:KLIPPENSTEIN 2002 CH+HCCO<=>CO+C2H2 5.000E+013 0.000 0.0 !\AUTHOR: !\REF:REG 2.11 !============================================================================== !\ENDSUBSPECIES: \HCCO !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \CH2CO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H5OH !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C2H5OH<=>C2H4+H2O 3.410E+059 -14.200 83672.6 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 PLOG/ 0.0010 3.410E+059 -14.200 83672.6/ PLOG/ 0.0100 2.620E+057 -13.300 85262.2/ PLOG/ 0.1000 1.650E+052 -11.500 84745.6/ PLOG/ 1.0000 5.230E+043 -8.900 81506.7/ PLOG/ 10.0000 4.590E+032 -5.600 76062.4/ PLOG/ 100.0000 3.840E+020 -2.060 69465.5/ C2H5OH<=>CH3+CH2OH 1.200E+054 -12.900 100005.7 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 PLOG/ 0.0010 1.200E+054 -12.900 100005.7/ PLOG/ 0.0100 5.180E+059 -14.000 99906.4/ PLOG/ 0.1000 1.620E+066 -15.300 105390.5/ PLOG/ 1.0000 5.550E+064 -14.500 106183.0/ PLOG/ 10.0000 1.550E+058 -12.300 105768.0/ PLOG/ 100.0000 1.780E+047 -8.960 101058.8/ C2H5OH<=>C2H5+OH 8.100E+046 -11.300 111053.4 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 PLOG/ 0.0010 8.100E+046 -11.300 111053.4/ PLOG/ 0.0100 1.860E+056 -13.500 107238.4/ PLOG/ 0.1000 4.650E+063 -15.000 109622.8/ PLOG/ 1.0000 4.460E+065 -14.900 112345.0/ PLOG/ 10.0000 2.790E+061 -13.400 113080.2/ PLOG/ 100.0000 6.170E+051 -10.300 109940.7/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C2H5OH+O<=>C2H5O+OH 1.460E-003 4.730 1727.0 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 C2H5OH+OH<=>C2H5O+H2O 5.810E-003 4.280 -3560.0 !\AUTHOR: !\REF: SMB 04/ 09/ 2013 C2H5OH+H<=>C2H5O+H2 9.450E+002 3.140 8701.1 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 C2H5OH+HO2<=>C2H5O+H2O2 6.470E-007 5.300 10533.1 !\AUTHOR: !\REF: Mittal 2013 C2H5OH+CH3<=>C2H5O+CH4 2.035E+000 3.570 7721.0 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 C2H5OH+CH3O2<=>C2H5O+CH3O2H 3.236E-007 5.300 10533.1 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 C2H5OH+C2H5<=>PC2H4OH+C2H6 5.000E+010 0.000 13400.0 !\AUTHOR: !\REF:1/ 2 OF C4H10+C2H5 C2H5OH+O2<=>SC2H4OH+HO2 1.500E+013 0.000 50150.0 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 C2H5OH+O<=>SC2H4OH+OH 1.450E+005 2.470 876.0 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 C2H5OH+H<=>SC2H4OH+H2 8.790E+004 2.680 2910.0 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 C2H5OH+OH<=>SC2H4OH+H2O 7.520E+004 2.490 -1474.1 !\AUTHOR: !\REF: SMB 04/ 09/ 2013 C2H5OH+HO2<=>SC2H4OH+H2O2 2.450E-005 5.260 7475.1 !\AUTHOR: !\REF: Mittal 2013 C2H5OH+CH3<=>SC2H4OH+CH4 1.993E+001 3.370 7634.0 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 C2H5OH+CH3O2<=>SC2H4OH+CH3O2H 1.225E-005 5.260 7475.1 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+010 0.000 10400.0 !\AUTHOR: C2H5OH+O2<=>PC2H4OH+HO2 2.000E+013 0.000 52800.0 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 C2H5OH+O<=>PC2H4OH+OH 9.690E+002 3.230 4658.0 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 C2H5OH+H<=>PC2H4OH+H2 5.310E+004 2.810 7490.0 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 C2H5OH+OH<=>PC2H4OH+H2O 3.760E+003 2.780 -1810.2 !\AUTHOR: !\AUTHOR: !\REF: SMB 04/ 09/ 2013 C2H5OH+HO2<=>PC2H4OH+H2O2 3.986E-002 4.300 15333.0 !\AUTHOR: !\REF: Mittal 2013 C2H5OH+CH3<=>PC2H4OH+CH4 3.300E+002 3.300 12290.0 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 C2H5OH+CH3O2<=>PC2H4OH+CH3O2H 1.995E-002 4.300 15333.0 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ SC2H4OH<=>CH3CHO+H 5.690E+052 -13.380 45049.0 !\AUTHOR: !\REF:WKM CALCULATION. PLOG/ 0.0010 5.690E+052 -13.380 45049.0/ PLOG/ 0.0100 3.290E+056 -14.120 48129.0/ PLOG/ 0.1000 8.580E+057 -14.160 50743.0/ PLOG/ 1.0000 5.360E+055 -13.150 51886.0/ PLOG/ 10.0000 1.660E+048 -10.640 50297.0/ PLOG/ 20.0000 8.260E+044 -9.590 49218.0/ PLOG/ 50.0000 1.010E+040 -8.060 47439.0/ PLOG/ 100.0000 1.100E+036 -6.840 45899.0/ SC2H4OH<=>C2H3OH+H 5.400E+046 -11.630 44323.0 !\AUTHOR: !\REF:WKM CALCULATION. PLOG/ 0.0010 5.400E+046 -11.630 44323.0/ PLOG/ 0.0100 1.210E+051 -12.550 47240.0/ PLOG/ 0.1000 2.870E+054 -13.150 50702.0/ PLOG/ 1.0000 3.790E+053 -12.510 52560.0/ PLOG/ 10.0000 6.330E+046 -10.200 51441.0/ PLOG/ 20.0000 3.870E+043 -9.170 50440.0/ PLOG/ 50.0000 5.080E+038 -7.650 48713.0/ PLOG/ 100.0000 5.120E+034 -6.410 47182.0/ SC2H4OH<=>C2H5O 5.480E+045 -11.630 44328.0 !\AUTHOR: !\REF:WKM CALCULATION. PLOG/ 0.0010 5.480E+045 -11.630 44328.0/ PLOG/ 0.0100 2.540E+049 -12.370 46445.0/ PLOG/ 0.1000 1.650E+054 -13.400 50330.0/ PLOG/ 1.0000 1.810E+055 -13.310 53132.0/ PLOG/ 10.0000 4.580E+049 -11.320 52714.0/ PLOG/ 20.0000 4.110E+046 -10.330 51834.0/ PLOG/ 50.0000 6.680E+041 -8.830 50202.0/ PLOG/ 100.0000 6.540E+037 -7.580 48697.0/ SC2H4OH<=>PC2H4OH 2.650E+036 -8.860 51019.0 !\AUTHOR: !\REF:WKM CALCULATION. PLOG/ 0.0010 2.650E+036 -8.860 51019.0/ PLOG/ 0.0100 3.560E+037 -8.890 51114.0/ PLOG/ 0.1000 4.140E+039 -9.190 51912.0/ PLOG/ 1.0000 5.820E+044 -10.340 55296.0/ PLOG/ 10.0000 4.260E+048 -11.060 59458.0/ PLOG/ 20.0000 8.840E+047 -10.740 59901.0/ PLOG/ 50.0000 2.230E+045 -9.840 59604.0/ PLOG/ 100.0000 1.700E+042 -8.830 58737.0/ CH3+CH2O<=>C2H5O 3.000E+011 0.000 6336.0 !\AUTHOR: !\REF: CURRAN ESTIMATE CH3CHO+H<=>C2H5O 4.610E+007 1.710 7090.0 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ C2H5O+O2<=>CH3CHO+HO2 4.280E+010 0.000 1097.0 !\AUTHOR: !\REF: HARTMANN ET AL. 1990 O2C2H4OH<=>PC2H4OH+O2 3.900E+016 -1.000 30000.0 !\AUTHOR: !\REF:BASED ON C3H6OH+O2 REACTION O2C2H4OH=>OH+CH2O+CH2O 1.250E+011 0.000 18900.0 !\AUTHOR: !\REF:CURRAN ESTIMATE SC2H4OH+O2<=>CH3CHO+HO2 5.260E+017 -1.638 869.0 !\AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 PLOG/ 0.0100 5.260E+017 -1.637 838.0/ PLOG/ 0.1000 5.260E+017 -1.637 838.0/ PLOG/ 1.0000 5.280E+017 -1.638 839.0/ PLOG/ 10.0000 1.540E+018 -1.771 1120.0/ PLOG/ 100.0000 3.780E+020 -2.429 3090.0/ SC2H4OH+O2<=>C2H3OH+HO2 5.512E+003 2.495 -414.0 !\AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 PLOG/ 0.0100 5.120E+002 2.496 -414.0/ PLOG/ 0.1000 5.330E+002 2.490 -402.0/ PLOG/ 1.0000 7.620E+002 2.446 -296.0/ PLOG/ 10.0000 8.920E+003 2.146 470.0/ PLOG/ 100.0000 4.380E+005 1.699 2330.0/ !------------------------------------------------------------------------------ !\ENDSUBMECH: C2H5OH !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH3OCH3 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ CH3OCH3(+M)<=>CH3+CH3O(+M) 2.330E+019 -0.661 84139.0 !\AUTHOR: !\REF:R. SIVARAMAKRISHNAN, ET AL., COMBUSTION AND FLAME, 158 (2011) 61 LOW/ 1.720E+059 -11.400 93295.6/ TROE/ 1.000E+000 1.000E-030 8.80E+002/ H2/ 3.00/ CO/ 2.25/ CO2/ 3.00/ N2/ 1.50/ H2O/ 9.00/ CH3OCH3/ 5.00/ CH4/ 3.00/ C2H6/ 4.50/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH3OCH3+OH<=>CH3OCH2+H2O 9.350E+005 2.290 -780.7 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH3+H<=>CH3OCH2+H2 7.721E+006 2.090 3384.0 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE CH3OCH3+O<=>CH3OCH2+OH 7.750E+008 1.360 2250.0 !\AUTHOR: !\REF:CURRAN 08 NIST FIT CH3OCH3+HO2<=>CH3OCH2+H2O2 3.170E-003 4.640 10556.0 !\AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H 1.268E-003 4.640 10556.0 !\AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. CH3OCH3+CH3<=>CH3OCH2+CH4 7.020E+000 3.780 9687.1 !\AUTHOR: !\REF:R.S. TRANTER, P.T. LYNCH, C.J. ANNESLEY, THE JOURNAL OF PHYSICAL CHEMISTRY A, 116 (2012) 7287-7292. CH3OCH3+O2<=>CH3OCH2+HO2 4.100E+013 0.000 44910.0 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH3+CH3O<=>CH3OCH2+CH3OH 6.020E+011 0.000 4074.0 !\AUTHOR: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H 5.000E+012 0.000 17690.0 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO 4.425E+004 2.600 13910.0 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH3+OCHO<=>CH3OCH2+HOCHO 1.000E+013 0.000 17690.0 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH3OCH2+CH3O<=>CH3OCH3+CH2O 2.410E+013 0.000 0.0 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH2+CH2O<=>CH3OCH3+HCO 5.490E+003 2.800 5862.0 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO 1.260E+012 0.000 8499.0 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ CH3OCH2<=>CH3+CH2O 8.03E+12 0.440284 26490.7 !\AUTHOR: !\REF:BURKE, CNF 2014 PLOG/ 1.00E-02 7.494E+23 -4.5152 25236.1/ PLOG/ 1.00E-01 6.921E+28 -5.7271 27494.9/ PLOG/ 1.00E+00 4.229E+29 -5.6103 28898.3/ PLOG/ 1.00E+01 6.608E+27 -4.7073 29735.2/ PLOG/ 1.00E+02 2.659E+29 -4.9358 31785.5/ !______________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ CH3OCH2+O2<=>CH3OCH2O2 1.0 1.0 1.0 !\AUTHOR: !\REF:BURKE, CNF 2014 PLOG/ 1.000E-003 1.120E+018 -3.37 -4294./ PLOG/ 1.000E-002 1.330E+021 -3.95 -2615./ PLOG/ 1.000E+000 1.130E+028 -5.24 4088./ PLOG/ 2.000E+000 3.910E+027 -5.00 4512./ PLOG/ 1.000E+001 2.750E+024 -3.87 4290./ PLOG/ 2.000E+001 2.970E+022 -3.23 3781./ PLOG/ 5.000E+001 5.190E+019 -2.35 2908./ PLOG/ 1.000E+002 5.430E+017 -1.73 2210./ CH3OCH2+O2<=>CH2OCH2O2H 1.0 1.0 1.0 !\AUTHOR: !\REF:BURKE, CNF 2014 PLOG/ 1.000E-003 5.080E+020 -4.39 469./ PLOG/ 1.000E-002 5.470E+023 -4.96 2183./ PLOG/ 1.000E+000 2.810E+028 -5.63 7848./ PLOG/ 2.000E+000 5.190E+027 -5.33 8144./ PLOG/ 1.000E+001 9.670E+024 -4.36 8417./ PLOG/ 2.000E+001 4.080E+023 -3.90 8494./ PLOG/ 5.000E+001 5.080E+021 -3.28 8585./ PLOG/ 1.000E+002 1.620E+020 -2.81 8619./ CH3OCH2+O2=>CH2O+CH2O+OH 1.0 1.0 1.0 !\AUTHOR: !\REF:BURKE, CNF 2014 PLOG/ 1.000E-003 8.010E+021 -3.18 3067./ PLOG/ 1.000E-002 1.730E+023 -3.55 4050./ PLOG/ 1.000E+000 2.040E+031 -5.76 11594./ PLOG/ 2.000E+000 5.990E+031 -5.87 12710./ PLOG/ 1.000E+001 9.390E+030 -5.59 14517./ PLOG/ 2.000E+001 1.090E+030 -5.30 15051./ PLOG/ 5.000E+001 3.580E+028 -4.88 15664./ PLOG/ 1.000E+002 2.410E+027 -4.55 16107./ CH3OCH2O2<=>CH2OCH2O2H 1.0 1.0 1.0 !\AUTHOR: !\REF:BURKE, CNF 2014 PLOG/ 1.000E-003 1.940E+029 -6.99 22446./ PLOG/ 1.000E-002 4.070E+027 -6.16 21619./ PLOG/ 1.000E+000 2.520E+025 -4.76 22691./ PLOG/ 2.000E+000 5.970E+024 -4.48 22868./ PLOG/ 1.000E+001 4.440E+021 -3.38 22386./ PLOG/ 2.000E+001 4.520E+019 -2.74 21803./ PLOG/ 5.000E+001 5.720E+016 -1.82 20829./ PLOG/ 1.000E+002 3.700E+014 -1.13 20034./ CH3OCH2O2=>CH2O+CH2O+OH 1.0 1.0 1.0 !\AUTHOR: !\REF:BURKE, CNF 2014 PLOG/ 1.000E-003 2.060E+036 -8.32 33415./ PLOG/ 1.000E-002 2.070E+039 -8.86 35842./ PLOG/ 1.000E+000 1.120E+040 -8.42 39835./ PLOG/ 2.000E+000 9.720E+038 -8.04 39923./ PLOG/ 1.000E+001 6.280E+035 -6.97 39900./ PLOG/ 2.000E+001 1.600E+034 -6.46 39850./ PLOG/ 5.000E+001 8.320E+031 -5.75 39719./ PLOG/ 1.000E+002 1.220E+030 -5.20 39549./ CH2OCH2O2H=>CH2O+CH2O+OH 1.0 1.0 1.0 !\AUTHOR: !\REF:BURKE, CNF 2014 PLOG/ 1.000E-003 1.660E+023 -4.53 22243./ PLOG/ 1.000E-002 5.300E+025 -4.93 24158./ PLOG/ 1.000E+000 7.810E+022 -3.50 23156./ PLOG/ 2.000E+000 4.980E+022 -3.35 23062./ PLOG/ 1.000E+001 8.460E+022 -3.22 23559./ PLOG/ 2.000E+001 9.090E+022 -3.14 23899./ PLOG/ 5.000E+001 4.590E+022 -2.94 24262./ PLOG/ 1.000E+002 1.400E+022 -2.72 24407./ !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_O2 \A \N \EA !______________________________________________________________________________ CH2OCH2O2H+O2<=>O2CH2OCH2O2H 1.0 1.0 1.0 !\AUTHOR: !\REF:BURKE, CNF 2014 PLOG/ 1.000E-003 9.420E+012 -1.68 -4998./ PLOG/ 1.000E-002 8.160E+016 -2.50 -2753./ PLOG/ 1.000E+000 1.060E+022 -3.30 3389./ PLOG/ 2.000E+000 3.480E+020 -2.79 3131./ PLOG/ 1.000E+001 2.860E+016 -1.48 1873./ PLOG/ 2.000E+001 8.550E+014 -1.01 1312./ PLOG/ 5.000E+001 2.680E+013 -0.54 727./ PLOG/ 1.000E+002 4.870E+012 -0.32 428./ CH2OCH2O2H+O2<=>HO2CH2OCHO+OH 1.0 1.0 1.0 !\AUTHOR: !\REF:BURKE, CNF 2014 PLOG/ 1.000E-003 5.900E+020 -2.88 3234./ PLOG/ 1.000E-002 2.060E+023 -3.59 5116./ PLOG/ 1.000E+000 4.450E+029 -5.29 12791./ PLOG/ 2.000E+000 2.440E+028 -4.92 12891./ PLOG/ 1.000E+001 9.420E+023 -3.68 12049./ PLOG/ 2.000E+001 1.040E+022 -3.16 11505./ PLOG/ 5.000E+001 6.950E+019 -2.60 10861./ PLOG/ 1.000E+002 3.960E+018 -2.31 10500./ O2CH2OCH2O2H<=>HO2CH2OCHO+OH 1.0 1.0 1.0 !\AUTHOR: !\REF:BURKE, CNF 2014 PLOG/ 1.000E-003 9.050E+023 -4.88 18805./ PLOG/ 1.000E-002 6.840E+026 -5.32 22533./ PLOG/ 1.000E+000 5.070E+016 -1.81 21175./ PLOG/ 2.000E+000 2.660E+014 -1.11 20310./ PLOG/ 1.000E+001 1.690E+010 0.18 18604./ PLOG/ 2.000E+001 1.110E+009 0.54 18100./ PLOG/ 5.000E+001 1.070E+008 0.84 17661./ PLOG/ 1.000E+002 3.860E+007 0.98 17467./ !______________________________________________________________________________ !\REACTIONCLASS: \RO2_RO2_PRODUCTS \A \N \EA !______________________________________________________________________________ CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O 1.547E+023 -4.500 0.0 !\AUTHOR: !\REF:NIST FIT !============================================================================== !\SUBSPECIES: \CH3OCH2O2H !============================================================================== CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO 1.000E+012 0.000 11660.0 !\AUTHOR: !\REF:!\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH2O+OH<=>CH3OCH2O2H 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !============================================================================== !\ENDSUBSPECIES: \CH3OCH2O2H !============================================================================== !============================================================================== !\SUBSPECIES: \HO2CH2OCHO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \KHP_UNIMOL \A \N \EA !______________________________________________________________________________ HO2CH2OCHO<=>OCH2OCHO+OH 5.000E+016 0.000 43000.0 !\AUTHOR: !\REF:K.A. SAHETCHIAN, R. RIGNY, J. TARDIEU DE MALEISSYE, L. BATT, M. ANWAR KHAN, S. MATHEWS, SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, 24 (1992) 637-643. !============================================================================== !\ENDSUBSPECIES: \HO2CH2OCHO !============================================================================== !============================================================================== !\SUBSPECIES: \OCH2OCHO !============================================================================== CH2O+OCHO<=>OCH2OCHO 1.250E+011 0.000 11900.0 !\AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 OCH2OCHO<=>HOCH2OCO 1.000E+011 0.000 14000.0 !\AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 HOCH2OCO<=>CH2OH+CO2 1.117E+017 -1.526 20771.9 !\AUTHOR: !\REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. HOCH2OCO<=>HOCH2O+CO 2.920E+018 -1.965 19619.0 !\AUTHOR: !\REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !============================================================================== !\ENDSUBSPECIES: \OCH2OCHO !============================================================================== !============================================================================== !\SUBSPECIES: \CH3OCH2O !============================================================================== CH3O+CH2O<=>CH3OCH2O 1.000E+011 0.000 7960.0 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. CH3OCH2O+O2<=>CH3OCHO+HO2 4.380E-019 9.500 -5501.0 !\AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) CH3OCH2O<=>CH3OCHO+H 3.300E+013 0.004 26136.3 !\AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). !============================================================================== !\ENDSUBSPECIES: \CH3OCH2O !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \CH3OCH3 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CH3OCHO !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ CH3O+HCO<=>CH3OCHO 3.000E+013 0.000 0.0 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. CH3O+HCO<=>CH3OH+CO 9.000E+013 0.000 0.0 !\AUTHOR: !\REF:Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J. Chem. Kinet. 2004, 36, 157. CH3+OCHO<=>CH3OCHO 1.000E+013 0.000 0.0 !\AUTHOR: CH2OCHO+H<=>CH3OCHO 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. CH3OCO+H<=>CH3OCHO 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH3OCHO+O2<=>CH3OCO+HO2 1.000E+013 0.000 49700.0 !\AUTHOR: CH3OCHO+O2<=>CH2OCHO+HO2 2.050E+013 0.000 52000.0 !\AUTHOR: CH3OCHO+OH<=>CH3OCO+H2O 1.580E+007 1.800 934.0 !\AUTHOR: !\REF:ANOLOGY TO PROPANE CH3OCHO+OH<=>CH2OCHO+H2O 5.270E+009 0.970 1586.0 !\AUTHOR: !\REF:ANOLOGY TO PROPANE CH3OCHO+HO2<=>CH3OCO+H2O2 4.820E+003 2.600 13910.0 !\AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H CH3OCHO+HO2<=>CH2OCHO+H2O2 2.380E+004 2.550 16490.0 !\AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H CH3OCHO+O<=>CH3OCO+OH 2.755E+005 2.450 2830.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+O<=>CH2OCHO+OH 9.800E+005 2.430 4750.0 !\AUTHOR: !\REF: FIT TO COHEN/ WESTBERG '86 CH3OCHO+H<=>CH3OCO+H2 6.500E+005 2.400 4471.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+H<=>CH2OCHO+H2 6.650E+005 2.540 6756.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+CH3<=>CH3OCO+CH4 7.550E-001 3.460 5481.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+CH3<=>CH2OCHO+CH4 4.520E-001 3.650 7154.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+CH3O<=>CH3OCO+CH3OH 5.480E+011 0.000 5000.0 !\AUTHOR: CH3OCHO+CH3O<=>CH2OCHO+CH3OH 2.170E+011 0.000 6458.0 !\AUTHOR: CH3OCHO+CH3O2<=>CH3OCO+CH3O2H 4.820E+003 2.600 13910.0 !\AUTHOR: !\REF:ANOLOGY WITH HO2 CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H 2.380E+004 2.550 16490.0 !\AUTHOR: !\REF:ANOLOGY WITH HO2 CH3OCHO+HCO<=>CH3OCO+CH2O 5.400E+006 1.900 17010.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) CH3OCHO+HCO<=>CH2OCHO+CH2O 1.025E+005 2.500 18430.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL DECOMPOSITION \A \N \EA !______________________________________________________________________________ CH3OCO<=>CH2OCHO 1.629E+012 -0.180 40670.0 CH3OCO<=>CH3+CO2 8.691E+017 -1.810 13656.7 PLOG/ 0.0500 9.720E+012 -1.310 9416.7/ PLOG/ 1.0000 1.250E+016 -1.830 11340.8/ PLOG/ 10.0000 1.040E+018 -2.100 12826.9/ PLOG/ 100.0000 8.690E+017 -1.810 13656.7/ CH3OCO<=>CH3O+CO 8.691E+017 -1.810 13656.7 PLOG/ 0.0500 1.030E+003 1.290 25401.0/ PLOG/ 1.0000 4.090E+005 0.810 21969.1/ PLOG/ 10.0000 9.020E+014 -1.720 21767.5/ PLOG/ 100.0000 2.825E+022 -3.440 23592.4/ CH2O+HCO<=>CH2OCHO 1.500E+011 0.000 11900.0 !------------------------------------------------------------------------------ !\ENDSUBMECH: \CH3OCHO !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \C2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C3 !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \C3H8 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C3H8(+M)<=>CH3+C2H5(+M) 1.290E+037 -5.840 97380.0 !\AUTHOR: !\REF:OEHSCHLAEGER ET AL., PROC COMB INST 30 (2005) 1119-1127 LOW/ 5.640E+074 -15.740 98714.0/ TROE/ 3.100E-001 5.000E+001 3.000E+003 9.000E+003/ H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/ NC3H7+H<=>C3H8 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:ESTIMATE IC3H7+H<=>C3H8 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C3H8+IC3H7<=>NC3H7+C3H8 3.000E+010 0.000 12900.0 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. C3H8+O2<=>IC3H7+HO2 2.000E+013 0.000 49640.0 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) C3H8+H<=>IC3H7+H2 1.300E+006 2.400 4471.0 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) C3H8+O<=>IC3H7+OH 5.490E+005 2.500 3140.0 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) C3H8+OH<=>IC3H7+H2O 4.670E+007 1.610 -35.0 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949¡§C1954 C3H8+HO2<=>IC3H7+H2O2 6.320E+001 3.370 13720.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C3H8+CH3<=>IC3H7+CH4 6.400E+004 2.170 7520.0 !\AUTHOR: !\REF:FIT TO NIST DATABASE C3H8+C2H3<=>IC3H7+C2H4 1.000E+011 0.000 10400.0 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. C3H8+C2H5<=>IC3H7+C2H6 1.000E+011 0.000 10400.0 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. C3H8+C3H5-A<=>IC3H7+C3H6 7.940E+011 0.000 16200.0 !\AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) C3H8+CH3O<=>IC3H7+CH3OH 3.000E+011 0.000 7000.0 !\AUTHOR: !\REF:DRYER ESTIMATE C3H8+CH3O2<=>IC3H7+CH3O2H 1.019E+001 3.580 14810.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C3H8+C2H5O2<=>IC3H7+C2H5O2H 1.019E+001 3.580 14810.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C3H8+NC3H7O2<=>IC3H7+NC3H7O2H 2.000E+012 0.000 17000.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 C3H8+CH3CO3<=>IC3H7+CH3CO3H 2.000E+012 0.000 17000.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 C3H8+O2CHO<=>IC3H7+HO2CHO 1.475E+004 2.600 13910.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C3H8+IC3H7O2<=>IC3H7+IC3H7O2H 2.000E+012 0.000 17000.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 C3H8+O2<=>NC3H7+HO2 6.000E+013 0.000 52290.0 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 C3H8+H<=>NC3H7+H2 3.490E+005 2.690 6450.0 !\AUTHOR: !\REF:Curran estimate, 15% lower than Tsang, W., J. Phys. Chem. Ref. Data 17, 887 (1988) C3H8+O<=>NC3H7+OH 3.710E+006 2.400 5505.0 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) C3H8+OH<=>NC3H7+H2O 1.054E+010 0.970 1586.0 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949¡§C1954 C3H8+HO2<=>NC3H7+H2O2 4.080E+001 3.590 17160.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C3H8+CH3<=>NC3H7+CH4 9.040E-001 3.650 7154.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) C3H8+C2H3<=>NC3H7+C2H4 1.000E+011 0.000 10400.0 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. C3H8+C2H5<=>NC3H7+C2H6 1.000E+011 0.000 10400.0 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. C3H8+C3H5-A<=>NC3H7+C3H6 7.940E+011 0.000 20500.0 !\AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) C3H8+CH3O<=>NC3H7+CH3OH 3.000E+011 0.000 7000.0 !\AUTHOR: !\REF:DRYER ESTIMATE C3H8+CH3O2<=>NC3H7+CH3O2H 1.386E+000 3.970 18280.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C3H8+C2H5O2<=>NC3H7+C2H5O2H 1.386E+000 3.970 18280.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C3H8+NC3H7O2<=>NC3H7+NC3H7O2H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C3H8+IC3H7O2<=>NC3H7+IC3H7O2H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C3H8+CH3CO3<=>NC3H7+CH3CO3H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C3H8+O2CHO<=>NC3H7+HO2CHO 5.520E+004 2.550 16480.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !______________________________________________________________________________ !\REACTIONCLASS: \R_R_RECOMBIN \A \N \EA !______________________________________________________________________________ IC3H7+H<=>C2H5+CH3 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST IC3H7+OH<=>C3H6+H2O 2.410E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) IC3H7+O<=>CH3COCH3+H 4.818E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) IC3H7+O<=>CH3CHO+CH3 4.818E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !______________________________________________________________________________ !\REACTIONCLASS: \R+RO2 \A \N \EA !______________________________________________________________________________ NC3H7+HO2<=>NC3H7O+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: WARNING NC3H7+CH3O2<=>NC3H7O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: WARNING IC3H7+HO2<=>IC3H7O+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: WARNING IC3H7+CH3O2<=>IC3H7O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: WARNING !============================================================================== !\SUBSPECIES: \NC3H7O !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !______________________________________________________________________________ C2H5+CH2O<=>NC3H7O 1.000E+011 0.000 3496.0 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250¡§C275. C2H5CHO+H<=>NC3H7O 4.000E+012 0.000 6260.0 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250¡§C275. !============================================================================== !\ENDSUBSPECIES: \NC3H7O !============================================================================== !============================================================================== !\SUBSPECIES: \IC3H7O !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !______________________________________________________________________________ CH3+CH3CHO<=>IC3H7O 1.000E+011 0.000 9256.0 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250¡§C275. CH3COCH3+H<=>IC3H7O 2.000E+012 0.000 7270.0 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250¡§C275. !______________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ IC3H7O+O2<=>CH3COCH3+HO2 9.090E+009 0.000 390.0 !\AUTHOR: !\REF:BALLA ET AL., CHEM. PHYSICS, 99, 323 (1985) !============================================================================== !\ENDSUBSPECIES: \IC3H7O !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ NC3H7+O2<=>C3H6+HO2 1.312E-009 5.660 3050.0 !\AUTHOR: !\REF: !J. D. DeSain, et al., J. Phys. Chem. A 108 (34) (2004) 7127 - 7128 DUP NC3H7+O2<=>C3H6+HO2 8.047E+000 3.320 6470.0 !\AUTHOR: !\REF: !J. D. DeSain, et al., J. Phys. Chem. A 108 (34) (2004) 7127 - 7128 DUP NC3H7+O2<=>NC3H7O2 1.0E11 0.0 0.0 !\AUTHOR: PLOG/ 0.01 9.2e+008 0.405 -4398.65/ PLOG/ 0.1 1.45e+014 -0.984 -1710.8/ PLOG/ 1 2.09e+013 -0.499 -938.423/ PLOG/ 10 1.15e+020 -2.42 2451.26/ PLOG/ 100 2.07e+016 -1.3 803.419/ IC3H7+O2<=>IC3H7O2 1.0E11 0.0 0.0 !\AUTHOR: PLOG/ 0.01 7.33e+005 1.33 -6345.64/ PLOG/ 0.1 2.24e+011 -0.105 -3697.87/ PLOG/ 1 1.54e+018 -2.02 -498.567/ PLOG/ 10 6.74e+027 -4.85 3779.82/ PLOG/ 100 1.67e+029 -5.15 5036.45/ !______________________________________________________________________________ !\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA !______________________________________________________________________________ IC3H7O2<=>C3H6+HO2 1.224E+09 1.28 30000 !\AUTHOR: !\REF: NC3H7O2<=>C3H6+HO2 6.24E+08 1.25 29600 !\AUTHOR: !\REF: \VLN 2011 !______________________________________________________________________________ !\REACTIONCLASS: \RO2_QOOH \A \N \EA !______________________________________________________________________________ NC3H7O2<=>C3H6OOH1-2 4.090E+008 1.100 30100.0 !\AUTHOR: !\REF:Sharma NC3H7O2<=>C3H6OOH1-3 3.566E+006 1.600 21000.0 !\AUTHOR: !\REF IC3H7O2<=>C3H6OOH2-1 2.917E+009 1.100 33500.0 !\AUTHOR: !\REF !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_PRODUCTS \A \N \EA !______________________________________________________________________________ C3H6OOH1-2<=>C3H6O1-2+OH 1.210E+009 1.050 11300.0 !\AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 C3H6OOH1-3<=>C3H6O1-3+OH 2.640E+009 0.710 18500.0 !\AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 C3H6OOH1-2<=>C3H6+HO2 2.340E+010 0.770 15300.0 !\AUTHOR: !\REF:Villano C3H6OOH1-3=>OH+CH2O+C2H4 2.890E+009 1.300 26700.0 !\AUTHOR: !\REF:Villano C3H6OOH2-1<=>C2H3OOH+CH3 8.560E+010 0.850 30700.0 !\AUTHOR: !\REF:Villano C3H6OOH1-2=>C2H4+CH2O+OH 1.310E+033 -7.010 48120.0 !\AUTHOR: !\REF:Villano !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_O2_O2QOOH \A \N \EA !______________________________________________________________________________ C3H6OOH1-2+O2<=>C3H6OOH1-2O2 1.744E+014 -0.816 -536.5 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A C3H6OOH1-3+O2<=>C3H6OOH1-3O2 3.433E+016 -1.627 198.7 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A C3H6OOH2-1+O2<=>C3H6OOH2-1O2 3.433E+016 -1.627 198.7 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH_ISOMERISATION \A \N \EA !______________________________________________________________________________ C3H6OOH1-2O2<=>C3H51-2,3OOH 2.917E+009 1.100 33500.0 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations C3H6OOH1-3O2<=>C3H52-1,3OOH 4.009E+008 1.100 30100.0 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations C3H6OOH2-1O2<=>C3H51-2,3OOH 3.566E+006 1.600 21000.0 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations C3H51-2,3OOH<=>AC3H5OOH+HO2 2.560E+013 -0.490 17770.0 !\AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. C3H52-1,3OOH<=>AC3H5OOH+HO2 1.150E+014 -0.630 17250.0 !\AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. C3H51-2,3OOH<=>C3H5O1-2OOH-3+OH 4.450E+009 0.860 10800.0 !\AUTHOR: !\REF: C3H51-2,3OOH<=>C3H5O1-3OOH-2+OH 2.640E+009 0.710 18500.0 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation C3H52-1,3OOH<=>C3H5O1-2OOH-3+OH 1.210E+009 1.050 11300.0 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation C3H5O1-2OOH-3=>CH2CHO+CH2O+OH 1.000E+016 0.000 43000.0 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation C3H5O1-3OOH-2=>CH2CHO+CH2O+OH 1.000E+016 0.000 43000.0 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH_KHP \A \N \EA !______________________________________________________________________________ C3H6OOH1-2O2<=>C3KET12+OH 6.000E+011 0.000 26400.0 !\AUTHOR: !\REF:Sharma 080415A C3H6OOH1-3O2<=>C3KET13+OH 7.500E+010 0.000 21400.0 !\AUTHOR: !\REF:Sharma 080415A C3H6OOH2-1O2<=>C3KET21+OH 3.000E+011 0.000 23850.0 !\AUTHOR: !\REF:Sharma 080415A !______________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !______________________________________________________________________________ C3KET12=>CH3CHO+HCO+OH 9.500E+015 0.000 42540.0 !\AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION C3KET13=>CH2O+CH2CHO+OH 1.000E+016 0.000 43000.0 !\AUTHOR: !\REF: WARNING C3KET21=>CH2O+CH3CO+OH 1.000E+016 0.000 43000.0 !\AUTHOR: !\REF: WARNING C3KET21=>OH+CH2O+CO+CH3 1.59E+20 -1.5 42879.46 !\AUTHOR: !\REF: WARNING C2H3OOH<=>CH2CHO+OH 8.400E+014 0.000 43000.0 !\AUTHOR: !\REF:PITZ ESTIMATE C2H3OOH=>CH2CO+H+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !ANALOGY TO IC4H7OOH DECOMPOSITION C3KET21<=>CH3COCH2O+OH 1.000E+011 0.000 0.0 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 1.280E+027 -3.610 46333.1/ !============================================================================== !\SUBSPECIES: \NC3H7O2H !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ NC3H7O2H<=>NC3H7O+OH 1.500E+016 0.000 42500.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ NC3H7O2+H2<=>NC3H7O2H+H 3.010E+013 0.000 26030.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) NC3H7O2+HO2<=>NC3H7O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) NC3H7O2+CH2O<=>NC3H7O2H+HCO 5.600E+012 0.000 13600.0 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 NC3H7O2+CH4<=>NC3H7O2H+CH3 1.120E+013 0.000 24640.0 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 NC3H7O2+CH3OH<=>NC3H7O2H+CH2OH 6.300E+012 0.000 19360.0 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 NC3H7O2+CH3CHO<=>NC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 NC3H7O2+C2H4<=>NC3H7O2H+C2H3 1.130E+013 0.000 30430.0 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 NC3H7O2+C2H6<=>NC3H7O2H+C2H5 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE NC3H7O2+C2H3CHO<=>NC3H7O2H+C2H3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 NC3H7O2+C2H5CHO<=>NC3H7O2H+C2H5CO 2.000E+011 0.000 9500.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !============================================================================== !\ENDSUBSPECIES: \NC3H7O2H !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA !______________________________________________________________________________ NC3H7O2+NC3H7O2=>NC3H7O+NC3H7O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE NC3H7O2+CH3CO3=>NC3H7O+CH3CO2+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE NC3H7O2+C2H5O2=>NC3H7O+C2H5O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE NC3H7O2+CH3<=>NC3H7O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE NC3H7O2+C2H5<=>NC3H7O+C2H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE NC3H7O2+IC3H7<=>NC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE NC3H7O2+NC3H7<=>NC3H7O+NC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE NC3H7O2+C3H5-A<=>NC3H7O+C3H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE NC3H7O2+CH3O2=>NC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE !============================================================================== !\SUBSPECIES: \IC3H7O2H !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ IC3H7O+OH<=>IC3H7O2H 1.000E+015 -0.800 0.0 !\AUTHOR: !\REF:PITZ ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ IC3H7O2+H2<=>IC3H7O2H+H 3.010E+013 0.000 26030.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) IC3H7O2+HO2<=>IC3H7O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) IC3H7O2+CH2O<=>IC3H7O2H+HCO 5.600E+012 0.000 13600.0 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 IC3H7O2+CH4<=>IC3H7O2H+CH3 1.120E+013 0.000 24640.0 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 IC3H7O2+CH3CHO<=>IC3H7O2H+CH3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 IC3H7O2+C2H4<=>IC3H7O2H+C2H3 1.130E+013 0.000 30430.0 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 IC3H7O2+CH3OH<=>IC3H7O2H+CH2OH 6.300E+012 0.000 19360.0 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 IC3H7O2+C2H6<=>IC3H7O2H+C2H5 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE IC3H7O2+C2H3CHO<=>IC3H7O2H+C2H3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 IC3H7O2+C2H5CHO<=>IC3H7O2H+C2H5CO 2.000E+011 0.000 9500.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA !______________________________________________________________________________ IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE IC3H7O2+CH3CO3=>IC3H7O+CH3CO2+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE IC3H7O2+C2H5O2=>IC3H7O+C2H5O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE IC3H7O2+NC3H7O2=>IC3H7O+NC3H7O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE IC3H7O2+CH3<=>IC3H7O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC3H7O2+C2H5<=>IC3H7O+C2H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC3H7O2+IC3H7<=>IC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC3H7O2+NC3H7<=>IC3H7O+NC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC3H7O2+C3H5-A<=>IC3H7O+C3H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !============================================================================== !\ENDSUBSPECIES: \IC3H7O2H !============================================================================== !============================================================================== !\SUBSPECIES: C3H6O1-2/C3H6O1-3 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C3H6O1-2<=>C2H4+CH2O 6.000E+014 0.000 60000.0 !\AUTHOR: !\REF:!\FLOWERS, M. C., J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) C3H6O1-2+OH=>CH2O+C2H3+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C3H6O1-2+H=>CH2O+C2H3+H2 2.630E+007 2.000 5000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C3H6O1-2+O=>CH2O+C2H3+OH 8.430E+013 0.000 5200.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C3H6O1-2+HO2=>CH2O+C2H3+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C3H6O1-2+CH3O2=>CH2O+C2H3+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C3H6O1-2+CH3=>CH2O+C2H3+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C3H6O1-3<=>C2H4+CH2O 6.000E+014 0.000 60000.0 !\AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) C3H6O1-3+OH=>CH2O+C2H3+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:PITZ ESTIMATE C3H6O1-3+O=>CH2O+C2H3+OH 8.430E+013 0.000 5200.0 !\AUTHOR: !\REF:PITZ ESTIMATE C3H6O1-3+H=>CH2O+C2H3+H2 2.630E+007 2.000 5000.0 !\AUTHOR: !\REF:PITZ ESTIMATE C3H6O1-3+CH3O2=>CH2O+C2H3+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:PITZ ESTIMATE C3H6O1-3+HO2=>CH2O+C2H3+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:PITZ ESTIMATE C3H6O1-3+CH3=>CH2O+C2H3+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:PITZ ESTIMATE !============================================================================== !\ENDSUBSPECIES: C3H6O1-2/C3H6O1-3 !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: C3H8 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C3H6 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C2H3+CH3(+M)<=>C3H6(+M) 2.500E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 LOW/ 4.270E+058 -11.940 9769.8/ TROE/ 1.750E-001 1.341E+003 6.000E+004 1.014E+004/ CH2(S)+C2H4<=>CC3H6 1.44E+51 -1.31E+01 1.42E+04 !\AUTHOR: !\REF: PLOG/ 0.01 1.44E+51 -1.31E+01 1.42E+04/ PLOG/ 0.1 3.38E+54 -1.36E+01 1.65E+04/ PLOG/ 1 1.35E+54 -1.30E+01 1.89E+04/ PLOG/ 10 2.73E+47 -1.08E+01 1.42E+04/ PLOG/ 100 2.71E+50 -1.12E+01 1.67E+04/ DUP CH2(S)+C2H4<=>CC3H6 6.16E+40 -1.05E+01 5428.1 !\AUTHOR: !\REF: PLOG/ 0.01 6.16E+40 -1.05E+01 5428.1/ PLOG/ 0.1 6.93E+41 -1.03E+01 6188.9/ PLOG/ 1 1.81E+37 -8.55E+00 5521/ PLOG/ 10 4.26E+37 -8.32E+00 4770.2/ PLOG/ 100 4.68E+35 -7.37E+00 4689.1/ DUP CH2(S)+C2H4<=>C3H6 4.82E+57 -1.43E+01 1.71E+04 !\AUTHOR: !\REF: PLOG/ 0.01 4.82E+57 -1.43E+01 1.71E+04/ PLOG/ 0.1 3.84E+59 -1.44E+01 1.84E+04/ PLOG/ 1 2.13E+58 -1.35E+01 2.04E+04/ PLOG/ 10 8.48E+52 -1.16E+01 2.07E+04/ PLOG/ 100 6.07E+47 -9.85E+00 2.21E+04/ DUP CH2(S)+C2H4<=>C3H6 1.15E+45 -1.11E+01 6145.2 !\AUTHOR: !\REF: PLOG/ 0.01 1.15E+45 -1.11E+01 6145.2/ PLOG/ 0.1 1.83E+45 -1.07E+01 6638.5/ PLOG/ 1 1.30E+40 -8.77E+00 5863.8/ PLOG/ 10 2.27E+32 -6.14E+00 4317.9/ PLOG/ 100 1.28E+24 -3.49E+00 2529.9/ DUP CH2(S)+C2H4<=>C3H5-A+H 8.20E+19 -2.06E+00 1.15E+03 !\AUTHOR: !\REF: PLOG/ 0.01 8.20E+19 -2.06E+00 1.15E+03/ PLOG/ 0.1 2.27E+21 -2.44E+00 2.65E+03/ PLOG/ 1 4.44E+35 -6.55E+00 1.39E+04/ PLOG/ 10 1.18E+28 -4.09E+00 1.40E+04/ PLOG/ 100 6.51E+26 -3.58E+00 1.89E+04/ DUP CH2(S)+C2H4<=>C3H5-A+H 1.08E+07 1.62E+00 -3174.6 !\AUTHOR: !\REF: PLOG/ 0.01 1.08E+07 1.62E+00 -3174.6/ PLOG/ 0.1 1.37E+05 2.15E+00 -3799.2/ PLOG/ 1 3.89E+14 -4.20E-01 1237.6/ PLOG/ 10 2.45E+10 6.70E-01 750.93/ PLOG/ 100 1.81E+02 2.97E+00 -746.03/ DUP CH2(S)+C2H4<=>C2H3+CH3 1.77E+19 -1.94E+00 6.79E+03 !\AUTHOR: !\REF: PLOG/ 0.01 1.77E+19 -1.94E+00 6.79E+03/ PLOG/ 0.1 1.68E+19 -1.80E+00 4.31E+03/ PLOG/ 1 4.16E+24 -3.19E+00 9.76E+03/ PLOG/ 10 7.89E+24 -3.07E+00 1.39E+04/ PLOG/ 100 7.36E+29 -4.28E+00 2.38E+04/ DUP CH2(S)+C2H4<=>C2H3+CH3 4.30E+12 1.90E-01 -110.41 !\AUTHOR: !\REF: PLOG/ 0.01 4.30E+12 1.90E-01 -110.41/ PLOG/ 0.1 2.26E+11 5.40E-01 47.81/ PLOG/ 1 4.92E+09 1.02E+00 599.77/ PLOG/ 10 1.47E+08 1.33E+00 1228.4/ PLOG/ 100 8.11E+10 5.50E-01 5506.5/ DUP C2H3+CH3<=>C3H5-A+H 4.12E+29 -4.95E+00 8.00E+03 !\AUTHOR: !\REF: PLOG/ 0.01 4.12E+29 -4.95E+00 8.00E+03/ PLOG/ 0.1 4.86E+30 -5.03E+00 1.13E+04/ PLOG/ 1 5.30E+29 -4.57E+00 1.44E+04/ PLOG/ 10 1.32E+30 -4.54E+00 1.93E+04/ PLOG/ 100 5.16E+28 -4.03E+00 2.38E+04/ DUP C2H3+CH3<=>C3H5-A+H 5.73E+15 -7.70E-01 1195.9 !\AUTHOR: !\REF: PLOG/ 0.01 5.73E+15 -7.70E-01 1195.9/ PLOG/ 0.1 2.06E+13 -7.40E-02 1428.7/ PLOG/ 1 4.48E+10 6.00E-01 1421.6/ PLOG/ 10 4.10E+06 1.71E+00 1056.9/ PLOG/ 100 1.37E-01 3.91E+00 -353.55/ DUP C3H6<=>C2H3+CH3 1.88E+78 -1.87E+01 1.30E+05 !\AUTHOR: !\REF: PLOG/ 0.01 1.88E+78 -1.87E+01 1.30E+05/ PLOG/ 0.1 8.73E+76 -1.79E+01 1.32E+05/ PLOG/ 1 5.80E+75 -1.72E+01 1.34E+05/ PLOG/ 10 8.12E+71 -1.58E+01 1.36E+05/ PLOG/ 100 2.15E+64 -1.34E+01 1.35E+05/ DUP C3H6<=>C2H3+CH3 1.69E+59 -1.36E+01 113290 !\AUTHOR: !\REF: PLOG/ 0.01 1.69E+59 -1.36E+01 113290/ PLOG/ 0.1 2.00E+60 -1.37E+01 114890/ PLOG/ 1 6.70E+54 -1.18E+01 113840/ PLOG/ 10 1.06E+47 -9.27E+00 111510/ PLOG/ 100 7.29E+38 -6.70E+00 108740/ DUP C3H6<=>C3H5-A+H 9.16E+74 -1.76E+01 1.20E+05 !\AUTHOR: !\REF: PLOG/ 0.01 9.16E+74 -1.76E+01 1.20E+05/ PLOG/ 0.1 1.73E+70 -1.60E+01 1.20E+05/ PLOG/ 1 1.08E+71 -1.59E+01 1.2486E+05/ PLOG/ 10 6.40E+65 -1.42E+01 1.25E+05/ PLOG/ 100 8.05E+56 -1.15E+01 1.22E+05/ DUP C3H6<=>C3H5-A+H 2.98E+54 -1.23E+01 101200 !\AUTHOR: !\REF: PLOG/ 0.01 2.98E+54 -1.23E+01 101200/ PLOG/ 0.1 1.37E+43 -8.87E+00 96365/ PLOG/ 1 6.28E+42 -8.51E+00 98004/ PLOG/ 10 4.73E+35 -6.26E+00 95644/ PLOG/ 100 4.34E+28 -4.06E+00 93114/ DUP C3H6<=>CC3H6 1.26E+64 -1.56E+01 9.50E+04 !\AUTHOR: !\REF: PLOG/ 0.01 1.26E+64 -1.56E+01 9.50E+04/ PLOG/ 0.1 3.94E+67 -1.62E+01 1.01E+05/ PLOG/ 1 6.14E+68 -1.62E+01 1.06E+05/ PLOG/ 10 9.70E+66 -1.53E+01 1.09E+05/ PLOG/ 100 1.45E+62 -1.36E+01 1.10E+05/ DUP C3H6<=>CC3H6 4.84E+41 -9.62E+00 79528 !\AUTHOR: !\REF: PLOG/ 0.01 4.84E+41 -9.62E+00 79528/ PLOG/ 0.1 8.07E+44 -1.02E+01 82671/ PLOG/ 1 1.15E+47 -1.06E+01 85502/ PLOG/ 10 1.33E+39 -7.98E+00 83303/ PLOG/ 100 4.97E+31 -5.60E+00 80987/ DUP CC3H6<=>C3H5-A+H 2.33E+63 -1.46E+01 1.03E+05 !\AUTHOR: !\REF: PLOG/ 0.01 2.33E+63 -1.46E+01 1.03E+05/ PLOG/ 0.1 7.03E+63 -1.44E+01 1.07E+05/ PLOG/ 1 5.07E+64 -1.43E+01 1.12E+05/ PLOG/ 10 4.92E+61 -1.32E+01 1.15E+05/ PLOG/ 100 4.82E+57 -1.17E+01 1.18E+05/ DUP CC3H6<=>C3H5-A+H 1.12E+40 -8.37E+00 85836 !\AUTHOR: !\REF: PLOG/ 0.01 1.12E+40 -8.37E+00 85836/ PLOG/ 0.1 1.06E+41 -8.33E+00 88499/ PLOG/ 1 8.23E+43 -8.88E+00 92907/ PLOG/ 10 1.27E+39 -7.33E+00 93401/ PLOG/ 100 1.45E+28 -4.02E+00 90995/ DUP CC3H6<=>C2H3+CH3 8.31E+64 -1.51E+01 1.11E+05 !\AUTHOR: !\REF: PLOG/ 0.01 8.31E+64 -1.51E+01 1.11E+05/ PLOG/ 0.1 8.29E+64 -1.47E+01 1.14E+05/ PLOG/ 1 1.00E+70 -1.57E+01 1.22E+05/ PLOG/ 10 1.66E+67 -1.46E+01 1.24E+05/ PLOG/ 100 7.87E+62 -1.31E+01 1.27E+05/ DUP CC3H6<=>C2H3+CH3 1.51E+49 -1.10E+01 99748 !\AUTHOR: !\REF: PLOG/ 0.01 1.51E+49 -1.10E+01 99748/ PLOG/ 0.1 1.05E+45 -9.46E+00 99275/ PLOG/ 1 3.39E+50 -1.06E+01 104220/ PLOG/ 10 1.76E+47 -9.43E+00 104930/ PLOG/ 100 1.88E+39 -6.93E+00 103980/ DUP C3H5-T+H<=>C3H6 4.96E+60 -1.52E+01 1.80E+04 !\AUTHOR: !\REF: PLOG/ 0.01 4.96E+60 -1.52E+01 1.80E+04/ PLOG/ 0.1 3.20E+62 -1.51E+01 2.01E+04/ PLOG/ 1 2.31E+60 -1.40E+01 2.19E+04/ PLOG/ 10 3.69E+54 -1.20E+01 2.21E+04/ PLOG/ 100 1.15E+50 -1.04E+01 2.33E+04/ DUP C3H5-T+H<=>C3H6 1.49E+48 -1.20E+01 7203.3 !\AUTHOR: !\REF: PLOG/ 0.01 1.49E+48 -1.20E+01 7203.3/ PLOG/ 0.1 6.76E+46 -1.11E+01 7629.9/ PLOG/ 1 1.09E+40 -8.66E+00 6447.8/ PLOG/ 10 2.38E+31 -5.73E+00 4506/ PLOG/ 100 5.69E+25 -3.83E+00 3250.4/ DUP C3H5-T+H<=>C3H5-A+H 2.11E+17 -1.08E+00 1.29E+03 !\AUTHOR: !\REF: PLOG/ 0.01 2.11E+17 -1.08E+00 1.29E+03/ PLOG/ 0.1 9.05E+29 -4.91E+00 8.54E+03/ PLOG/ 1 2.98E+30 -4.79E+00 1.20E+04/ PLOG/ 10 8.22E+28 -4.14E+00 1.54E+04/ PLOG/ 100 2.28E+29 -4.12E+00 2.09E+04/ DUP C3H5-T+H<=>C3H5-A+H 6.41E+03 2.61E+00 -3778.4 !\AUTHOR: !\REF: PLOG/ 0.01 6.41E+03 2.61E+00 -3778.4/ PLOG/ 0.1 5.19E+14 -3.00E-01 1090.4/ PLOG/ 1 8.17E+11 4.90E-01 1184.6/ PLOG/ 10 2.79E+09 1.09E+00 1187.5/ PLOG/ 100 6.75E+03 2.70E+00 373.8/ DUP C3H5-T+H<=>C2H3+CH3 3.31E+16 -6.90E-01 5.20E+03 !\AUTHOR: !\REF: PLOG/ 0.01 3.31E+16 -6.90E-01 5.20E+03/ PLOG/ 0.1 9.04E+16 -8.10E-01 4.80E+03/ PLOG/ 1 2.01E+24 -2.86E+00 1.09E+04/ PLOG/ 10 2.75E+26 -3.31E+00 1.58E+04/ PLOG/ 100 3.15E+32 -4.83E+00 2.60E+04/ DUP C3H5-T+H<=>C2H3+CH3 8.04E+13 -1.40E-01 1150 !\AUTHOR: !\REF: PLOG/ 0.01 8.04E+13 -1.40E-01 1150/ PLOG/ 0.1 7.17E+10 6.70E-01 673.8/ PLOG/ 1 9.97E+08 1.36E+00 1596.4/ PLOG/ 10 7.41E+07 1.57E+00 2108.8/ PLOG/ 100 2.70E+12 3.20E-01 6791.8/ DUP C3H6<=>C3H5-S+H 7.710E+069 -16.090 140000.0 !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION !______________________________________________________________________________ C3H6+H<=>C3H5-A+H2 3.644E+005 2.455 4361.2 !\AUTHOR: !\REF: C3H6+O2<=>C3H5-A+HO2 5.960E+019 -1.670 46192.1 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE C3H6+O<=>C3H5-A+OH 5.240E+011 0.700 5884.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 C3H6+OH<=>C3H5-A+H2O 4.460E+006 2.072 1050.8 !\AUTHOR: !\REF: NO REFERENCE C3H6+HO2<=>C3H5-A+H2O2 3.070E-002 4.403 13547.2 !\AUTHOR: !\REF: C3H6+CH3<=>C3H5-A+CH4 2.210E+000 3.500 5675.0 !\AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) C3H6+CH3O<=>C3H5-A+CH3OH 8.400E+010 0.000 2600.0 !\AUTHOR: !\REF: BILL C3H6+CH3O2<=>C3H5-A+CH3O2H 7.680E-002 4.403 13547.2 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 C3H6+C2H5<=>C3H5-A+C2H6 1.000E+011 0.000 9800.0 !\AUTHOR: !\REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C3H6+C2H5O2<=>C3H5-A+C2H5O2H 7.680E-002 4.403 13547.2 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 C3H6+CH3CO3<=>C3H5-A+CH3CO3H 7.680E-002 4.403 13547.2 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H 7.680E-002 4.403 13547.2 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H 7.680E-002 4.403 13547.2 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 C3H6+H<=>C3H5-T+H2 1.498E+002 3.381 8909.5 !\AUTHOR: !\REF: C3H6+O<=>C3H5-T+OH 6.030E+010 0.700 7632.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 C3H6+OH<=>C3H5-T+H2O 1.800E+006 1.979 2235.2 !\AUTHOR: !\REF: ANALOGY WITH C2H4 C3H6+HO2<=>C3H5-T+H2O2 1.560E+004 2.820 24427.9 !\AUTHOR: !\REF: C3 NUIG CALCULATION J.M C3H6+O2<=>C3H5-T+HO2 1.000E+013 0.000 58770.0 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE C3H6+CH3<=>C3H5-T+CH4 8.400E-001 3.500 11660.0 !\AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) C3H6+H<=>C3H5-S+H2 5.101E+002 3.234 12357.0 !\AUTHOR: !\REF: DUP C3H6+H<=>C3H5-S+H2 3.969E+002 3.252 12007.0 !\AUTHOR: !\REF: DUP C3H6+O2<=>C3H5-S+HO2 2.000E+013 0.000 62270.0 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE C3H6+O<=>C3H5-S+OH 1.200E+011 0.700 8959.1 !\AUTHOR: !\REF: ANALOGY WITH C2H4 C3H6+OH<=>C3H5-S+H2O 1.860E+005 2.369 2502.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 C3H6+HO2<=>C3H5-S+H2O2 9.570E+002 3.059 20798.6 !\AUTHOR: !\REF: C3 NUIG CALCULATION J.M C3H6+CH3<=>C3H5-S+CH4 1.348E+000 3.500 12850.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\O !______________________________________________________________________________ C3H6+O<=>C2H5+HCO 7.450E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 C3H6+O=>CH2CO+CH3+H 3.050E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 C3H6+O=>CH3CHCO+H+H 3.050E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\H !______________________________________________________________________________ C3H6+H<=>NC3H7 1.000E+000 1.000 0.0 !\AUTHOR: !\REF: CURRAN EST PLOG/ 0.0013 7.990E+081 -23.161 22239.0/ PLOG/ 0.0400 4.240E+068 -18.427 19665.0/ PLOG/ 1.0000 1.040E+049 -11.500 15359.0/ PLOG/ 10.0000 6.200E+041 -8.892 14637.0/ PLOG/ 100.0000 1E-10 0.0 0.0/ !PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ DUP C3H6+H<=>NC3H7 1.000E+000 1.000 0.0 !\AUTHOR: !\REF: CURRAN EST PLOG/ 0.0013 1.850E+026 -5.830 3865.8/ PLOG/ 0.0400 2.820E+030 -6.490 5470.8/ PLOG/ 1.0000 3.780E+028 -5.570 5625.1/ PLOG/ 10.0000 1.460E+025 -4.280 5247.8/ PLOG/ 100.0000 4.220E+027 -4.390 9345.8/ !PLOG/ 100.0000 7.240E+026 -4.210 6825.0/ DUP C3H6+H<=>C2H4+CH3 1.000E+000 1.000 1.0 !\AUTHOR: !\REF: CURRAN EST PLOG/ 0.0013 1.540E+009 1.350 2542.0/ PLOG/ 0.0400 7.880E+010 0.870 3599.6/ PLOG/ 1.0000 2.670E+012 0.470 5431.1/ PLOG/ 10.0000 9.250E+022 -2.600 12898.0/ PLOG/ 100.0000 1.320E+023 -2.420 16500.0/ DUP C3H6+H<=>C2H4+CH3 1.000E+000 1.000 1.0 !\AUTHOR: !\REF: CURRAN EST PLOG/ 0.0013 1E-10 0.0 0.0/ PLOG/ 0.0400 1E-10 0.0 0.0/ PLOG/ 1.0000 1E-10 0.0 0.0/ PLOG/ 10.0000 1.240E+005 2.520 3679.1/ PLOG/ 100.0000 2.510E+003 2.910 3980.9/ DUP C3H6+H<=>IC3H7 1.000E+000 1.000 1.0 !\AUTHOR: !\REF: CURRAN EST PLOG/ 0.0013 1.350E+044 -10.680 8196.4/ PLOG/ 0.0400 2.110E+057 -14.230 15147.0/ PLOG/ 1.0000 3.260E+061 -14.940 20161.0/ PLOG/ 10.0000 5.300E+056 -13.120 20667.0/ PLOG/ 100.0000 1.110E+050 -10.800 20202.0/ DUP C3H6+H<=>IC3H7 1.000E+000 1.000 1.0 !\AUTHOR: !\REF: CURRAN EST PLOG/ 0.0013 2.170E+130 -32.580 136140.0/ PLOG/ 0.0400 2.250E+029 -5.840 4241.9/ PLOG/ 1.0000 1.060E+030 -5.630 5613.4/ PLOG/ 10.0000 6.110E+026 -4.440 5182.3/ PLOG/ 100.0000 2.730E+023 -3.260 4597.0/ DUP C2H4+CH3<=>NC3H7 1.000E+000 1.000 1.0 !\AUTHOR: !\REF: CURRAN EST PLOG/ 0.0013 8.670E+048 -12.540 18206.0/ PLOG/ 0.0400 1.060E+049 -12.040 20001.0/ PLOG/ 1.0000 7.670E+047 -11.170 22366.0/ PLOG/ 10.0000 1.810E+045 -10.030 23769.0/ PLOG/ 100.0000 2.040E+040 -8.250 24214.0/ DUP C2H4+CH3<=>NC3H7 1.000E+000 1.000 1.0 !\AUTHOR: !\REF: CURRAN EST PLOG/ 0.0013 1.120E+043 -11.300 13080.0/ PLOG/ 0.0400 7.280E+039 -9.880 13164.0/ PLOG/ 1.0000 2.600E+033 -7.460 12416.0/ PLOG/ 10.0000 3.850E+027 -5.380 11455.0/ PLOG/ 100.0000 1.660E+021 -3.170 10241.0/ DUP !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\HO2 !______________________________________________________________________________ C3H6+HO2<=>C3H6OOH2-1 4.850E-021 2.650 11201.0 !\AUTHOR: !\REF: WARNING PLOG/ 0.0130 1.310E+013 -1.840 8561.0/ PLOG/ 0.9869 5.930E+017 -2.610 11533.0/ PLOG/ 9.8700 8.340E+024 -4.400 16440.0/ PLOG/ 98.6900 3.750E+023 -3.680 17965.0/ C3H6+HO2<=>C3H6O1-2+OH 1.130E+019 -1.680 23587.0 !\AUTHOR: !\REF: WARNING PLOG/ 0.0130 3.730E+003 2.640 11173.0/ PLOG/ 0.9869 1.780E+012 0.110 16137.0/ PLOG/ 9.8700 3.900E+017 -1.400 20077.0/ PLOG/ 98.6900 1.130E+019 -1.680 23587.0/ C3H6+HO2<=>IC3H7+O2 8.870E+022 -3.090 26586.0 !\AUTHOR: !\REF: WARNING PLOG/ 0.0130 1.020E+007 1.160 10273.0/ PLOG/ 0.9869 1.310E+020 -2.580 19078.0/ PLOG/ 9.8700 4.140E+028 -4.920 26212.0/ PLOG/ 98.6900 8.870E+022 -3.090 26586.0/ C3H6OOH2-1<=>C3H6O1-2+OH 6.910E+007 1.370 13373.0 !\AUTHOR: !\REF: WARNING PLOG/ 0.0130 2.660E+035 -8.360 18056.0/ PLOG/ 0.9869 1.960E+035 -7.660 20595.0/ PLOG/ 9.8700 2.240E+033 -6.750 21619.0/ PLOG/ 98.6900 8.480E+026 -4.580 20278.0/ !______________________________________________________________________________ !\REACTIONCLASS: \R_DECOMPOSITION !______________________________________________________________________________ !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION !______________________________________________________________________________ C3H5-A+H<=>C3H4-A+H2 1.232E+003 3.035 2582.0 !\AUTHOR: !\REF:KLIPPENSTEIN & HARDING 2007 C3H5-A+OH<=>C3H4-A+H2O 6.000E+012 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. C3H5-A+CH3<=>C3H4-A+CH4 3.000E+012 -0.320 -131.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-A+C2H5<=>C3H4-A+C2H6 4.000E+011 0.000 0.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H5-A+C2H3<=>C3H4-A+C2H4 1.000E+012 0.000 0.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+C3H4-A<=>C3H5-A+C3H3 5.000E+014 0.000 64746.7 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) C3H5-S+H<=>C3H4-A+H2 3.333E+012 0.000 0.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H5-S+CH3<=>C3H4-A+CH4 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H5-S+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-S+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+H<=>C3H4-P+H2 3.340E+012 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+CH3<=>C3H4-P+CH4 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !______________________________________________________________________________ !\REACTIONCLASS: \R_R_RECOMB !______________________________________________________________________________ C3H5-A+C3H5-A<=>C3H4-A+C3H6 9.550E+040 -9.300 12470.0 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 PLOG/ 1.0000 4.770E+040 -9.300 12470.0/ PLOG/ 4.0000 3.970E+032 -6.800 9180.0/ PLOG/ 10.0000 1.460E+028 -5.500 7410.0/ C3H5-A+C2H5<=>C2H4+C3H6 4.000E+011 0.000 0.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H5-A+HCO<=>C3H6+CO 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-S+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+HCO<=>C3H6+CO 9.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-S+O<=>C2H4+HCO 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-S+OH=>C2H4+HCO+H 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-S+HO2=>C2H4+HCO+OH 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+O<=>CH3+CH2CO 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+OH=>CH3+CH2CO+H 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+HO2=>CH3+CH2CO+OH 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !______________________________________________________________________________ !\REACTIONCLASS: \R+O !______________________________________________________________________________ C3H5-A+O<=>C2H3CHO+H 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !______________________________________________________________________________ !\REACTIONCLASS: \R+OH !______________________________________________________________________________ C3H5-A+OH=>C2H3CHO+H+H 5.300E+037 -6.710 29306.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. PLOG/ 0.1000 5.300E+037 -6.710 29306.0/ PLOG/ 1.0000 4.200E+032 -5.160 30126.0/ PLOG/ 10.0000 1.600E+020 -1.560 26330.0/ !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 !______________________________________________________________________________ C3H5-A+O2<=>C3H4-A+HO2 4.990E+015 -1.400 22428.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 PLOG/ 1.0000 4.990E+015 -1.400 22428.0/ PLOG/ 10.0000 2.180E+021 -2.850 30755.0/ C3H5-A+O2<=>CH3CO+CH2O 1.190E+015 -1.010 20128.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 PLOG/ 1.0000 1.190E+015 -1.010 20128.0/ PLOG/ 10.0000 7.140E+015 -1.210 21046.0/ C3H5-A+O2<=>C2H3CHO+OH 1.820E+013 -0.410 22859.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 PLOG/ 1.0000 1.820E+013 -0.410 22859.0/ PLOG/ 10.0000 2.470E+013 -0.450 23017.0/ C3H5-S+O2<=>CH3CHO+HCO 3.100E+031 -5.944 5748.4 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN C3H5-S+O2<=>CH3CHCHO+O 5.380E+018 -2.140 5142.9 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN C3H5-S+O2<=>C2H3CHO+OH 2.700E+019 -2.140 5142.9 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN C3H5-T+O2<=>CH3COCH2+O 9.860E+025 -3.751 11255.4 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+O2<=>CH3CO+CH2O 2.550E+020 -2.608 1565.7 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H5-T+O2<=>C3H4-A+HO2 3.590E+010 -0.270 -413.6 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !______________________________________________________________________________ !\REACTIONCLASS: \R_HO2 !______________________________________________________________________________ C3H5-A+HO2<=>C3H5O+OH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0100 1.020E+013 -0.158 -1417.0/ PLOG/ 0.1000 4.980E+014 -0.642 -349.1/ PLOG/ 1.0000 7.770E+017 -1.520 2379.2/ PLOG/ 10.0000 2.930E+015 -0.684 3615.3/ PLOG/ 100.0000 1.640E+004 2.740 1144.4/ C3H5-A+HO2<=>AC3H5OOH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 1.440E+032 -6.010 6053.6/ C3H5-A+HO2<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ PLOG/ 1.0000 6.050E+005 1.390 595.1/ PLOG/ 10.0000 3.100E+005 1.590 2677.6/ PLOG/ 100.0000 5.070E-005 4.590 927.5/ AC3H5OOH<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ AC3H5OOH<=>C3H5O+OH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 1.280E+027 -3.610 46333.1/ C3H5O<=>C2H3+CH2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 7.260E+006 0.182 17815.5/ PLOG/ 0.0100 6.970E+016 -2.500 20878.7/ PLOG/ 0.1000 6.640E+023 -4.230 23565.0/ PLOG/ 1.0000 1.070E+026 -4.560 24622.9/ PLOG/ 10.0000 6.500E+029 -5.370 26645.0/ PLOG/ 100.0000 4.630E+031 -5.590 28915.3/ PLOG/ 1000.0000 8.520E+025 -3.610 27863.4/ C3H5O<=>CH2CHOCH2 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 3.170E+020 -4.150 12121.3/ PLOG/ 0.0100 4.790E+024 -5.030 14606.1/ PLOG/ 0.1000 1.900E+026 -5.160 16124.4/ PLOG/ 1.0000 1.510E+028 -5.400 18165.4/ PLOG/ 10.0000 2.420E+028 -5.170 19691.2/ PLOG/ 100.0000 5.570E+024 -3.860 19395.2/ PLOG/ 1000.0000 1.350E+018 -1.730 17386.5/ C3H5O<=>CH2CH2CHO 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 5.250E-049 15.500 -15639.9/ PLOG/ 0.0100 1.460E-088 27.600 -35995.0/ PLOG/ 0.1000 4.440E-022 8.380 -3819.0/ PLOG/ 1.0000 6.230E+012 -1.440 10829.2/ PLOG/ 10.0000 3.480E+042 -9.910 25297.9/ PLOG/ 100.0000 1.880E+038 -8.160 25974.5/ PLOG/ 1000.0000 1.670E+021 -2.740 20337.7/ C3H5O<=>C2H3CHO+H 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 3.000E+015 -2.310 14667.9/ PLOG/ 0.0100 1.500E+022 -3.960 18283.0/ PLOG/ 0.1000 1.950E+023 -3.990 19143.3/ PLOG/ 1.0000 1.150E+025 -4.240 20311.2/ PLOG/ 10.0000 1.760E+028 -4.890 22765.2/ PLOG/ 100.0000 1.410E+027 -4.280 23770.6/ PLOG/ 1000.0000 2.570E+020 -2.060 22040.1/ C3H5O<=>C2H4+HCO 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 6.620E+016 -2.840 13197.0/ PLOG/ 0.0100 1.260E+020 -3.530 15469.2/ PLOG/ 0.1000 2.130E+021 -3.640 16584.5/ PLOG/ 1.0000 1.070E+024 -4.160 18985.0/ PLOG/ 10.0000 8.420E+025 -4.400 22382.6/ PLOG/ 100.0000 1.860E+021 -2.730 23658.8/ PLOG/ 1000.0000 4.750E+008 1.140 20922.5/ CH2CHOCH2<=>C2H3+CH2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 3.300E+009 -0.638 19747.8/ PLOG/ 0.0100 3.360E+021 -3.900 23945.2/ PLOG/ 0.1000 2.910E+029 -5.900 27249.7/ PLOG/ 1.0000 1.830E+034 -6.940 30690.4/ PLOG/ 10.0000 9.720E+033 -6.500 33002.5/ PLOG/ 100.0000 2.680E+027 -4.260 33305.6/ PLOG/ 1000.0000 8.810E+014 -0.326 31553.1/ CH2CHOCH2<=>CH2CH2CHO 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 8.010E-092 27.800 -37321.2/ PLOG/ 0.0100 7.780E-011 3.700 -2766.9/ PLOG/ 0.1000 5.110E+015 -2.760 15937.6/ PLOG/ 1.0000 4.480E+025 -5.200 21532.2/ PLOG/ 10.0000 3.970E+034 -7.410 28116.9/ PLOG/ 100.0000 5.620E+022 -3.560 25806.7/ PLOG/ 1000.0000 2.510E+020 -2.630 29288.4/ CH2CHOCH2<=>C2H3CHO+H 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 4.930E+024 -5.050 20108.4/ PLOG/ 0.0100 2.140E+028 -5.800 22219.4/ PLOG/ 0.1000 1.930E+032 -6.640 25108.2/ PLOG/ 1.0000 8.600E+034 -7.110 28209.1/ PLOG/ 10.0000 2.170E+034 -6.640 30647.6/ PLOG/ 100.0000 4.170E+028 -4.710 31231.9/ PLOG/ 1000.0000 3.980E+018 -1.620 30129.8/ CH2CHOCH2<=>C2H4+HCO 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 8.230E+026 -5.840 19356.9/ PLOG/ 0.0100 1.320E+029 -6.210 21293.6/ PLOG/ 0.1000 3.470E+032 -6.960 24197.3/ PLOG/ 1.0000 1.440E+036 -7.760 28007.8/ PLOG/ 10.0000 9.720E+037 -8.020 32394.6/ PLOG/ 100.0000 2.430E+031 -5.810 34295.8/ PLOG/ 1000.0000 3.730E+014 -0.726 32008.3/ CH2CH2CHO<=>C2H3+CH2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 6.890E-069 21.500 2638.0/ PLOG/ 0.0100 5.340E-033 11.100 16749.1/ PLOG/ 0.1000 6.110E+026 -6.010 44116.7/ PLOG/ 1.0000 8.040E+035 -8.310 46919.7/ PLOG/ 10.0000 5.520E+040 -9.190 50508.7/ PLOG/ 100.0000 5.850E+035 -7.180 52038.4/ PLOG/ 1000.0000 1.930E+019 -1.940 48440.0/ CH2CH2CHO<=>C2H3CHO+H 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 1.610E+010 -1.240 32371.3/ PLOG/ 0.0100 5.840E+015 -2.610 32878.4/ PLOG/ 0.1000 3.640E+023 -4.600 34275.3/ PLOG/ 1.0000 7.580E+031 -6.630 37895.4/ PLOG/ 10.0000 2.860E+032 -6.300 39990.7/ PLOG/ 100.0000 1.570E+023 -3.140 38011.7/ PLOG/ 1000.0000 4.520E+012 0.214 34570.5/ CH2CH2CHO<=>C2H4+HCO 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 2.900E+032 -7.240 25687.5/ PLOG/ 0.0100 5.300E+033 -7.280 27100.6/ PLOG/ 0.1000 2.000E+035 -7.410 29027.3/ PLOG/ 1.0000 1.010E+034 -6.700 30018.1/ PLOG/ 10.0000 9.760E+027 -4.630 28923.9/ PLOG/ 100.0000 2.110E+019 -1.850 26239.8/ PLOG/ 1000.0000 1.590E+013 0.063 24086.3/ C2H3+CH2O<=>C2H3CHO+H 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 2.600E+004 2.260 1510.3/ PLOG/ 0.0100 5.130E+004 2.170 1675.5/ PLOG/ 0.1000 3.990E+005 1.910 2218.3/ PLOG/ 1.0000 1.750E+007 1.450 3428.0/ PLOG/ 10.0000 1.350E+009 0.933 5173.0/ PLOG/ 100.0000 2.240E+011 0.357 8001.3/ PLOG/ 1000.0000 6.010E+005 2.090 7895.6/ C2H3+CH2O<=>C2H4+HCO 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 \COMMENT: PLOG/ 0.0010 1.110E+007 1.090 1807.2/ PLOG/ 0.0100 2.470E+007 0.993 1994.9/ PLOG/ 0.1000 2.470E+008 0.704 2596.2/ PLOG/ 1.0000 1.420E+010 0.209 3934.2/ PLOG/ 10.0000 3.450E+013 -0.726 6944.3/ PLOG/ 100.0000 3.310E+014 -0.866 10965.7/ PLOG/ 1000.0000 1.650E+001 3.170 9399.8/ !______________________________________________________________________________ !\REACTIONCLASS: \R+CH3O2 !______________________________________________________________________________ C3H5-A+CH3O2<=>C3H5O+CH3O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 PLOG/ 0.0100 3.330E+012 -0.158 -1417.0/ PLOG/ 0.1000 1.660E+014 -0.642 -349.1/ PLOG/ 1.0000 2.595E+017 -1.520 2379.2/ PLOG/ 10.0000 9.780E+014 -0.684 3615.3/ PLOG/ 100.0000 5.470E+003 2.740 1144.4/ C3H5-A+CH3O2<=>AC4H7OOH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 3.400E+029 -5.280 4539.8/ AC4H7OOH<=>C3H5O+CH3O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 2.560E+027 -3.610 46333.1/ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH !______________________________________________________________________________ C3H6+OH<=>C3H5OH+H 2.290E+013 0.070 10580.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040¡§C11053 PLOG/ 0.0013 2.670E+013 0.050 10611.0/ PLOG/ 0.0100 2.750E+013 0.050 10623.0/ PLOG/ 0.0130 2.870E+013 0.040 10634.0/ PLOG/ 0.0250 1.590E+014 -0.160 11125.0/ PLOG/ 0.1000 3.100E+014 -0.220 11407.0/ PLOG/ 0.1315 3.780E+014 -0.240 11458.0/ PLOG/ 1.0000 9.150E+007 1.420 10087.0/ PLOG/ 10.0000 3.660E+005 2.140 10410.0/ PLOG/ 100.0000 8.190E+002 2.840 10481.0/ C3H6+OH<=>C2H3OH+CH3 1.290E+006 1.650 1233.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040¡§C11053 PLOG/ 0.0013 1.290E+006 1.650 1233.0/ PLOG/ 0.0100 1.820E+004 2.100 1162.0/ PLOG/ 0.0130 2.040E+003 2.480 1128.0/ PLOG/ 0.0250 2.880E+002 2.800 1152.0/ PLOG/ 0.1000 1.400E+001 3.210 1208.0/ PLOG/ 0.1315 7.710E+000 3.290 1216.0/ PLOG/ 1.0000 1.130E+004 2.500 3238.0/ PLOG/ 10.0000 2.410E+019 -1.740 13107.0/ PLOG/ 100.0000 3.300E-001 3.700 3665.0/ C3H6+OH<=>IC3H5OH+H 2.870E+000 2.920 625.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040¡§C11053 PLOG/ 0.0013 2.870E+000 2.920 625.0/ PLOG/ 0.0100 4.840E-001 2.980 704.0/ PLOG/ 0.0130 3.130E-001 3.040 721.0/ PLOG/ 0.0250 9.330E-003 3.620 677.0/ PLOG/ 0.1000 4.640E-005 4.480 687.0/ PLOG/ 0.1315 2.710E-005 4.560 707.0/ PLOG/ 1.0000 7.650E-007 5.050 874.0/ PLOG/ 10.0000 2.640E+015 -0.800 12728.0/ PLOG/ 100.0000 4.870E-004 4.320 4020.0/ C3H6+OH<=>SC3H5OH+H 2.870E+000 2.920 625.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040¡§C11053 PLOG/ 0.0013 3.470E+006 1.530 4288.0/ PLOG/ 0.0100 1.080E+007 1.340 4576.0/ PLOG/ 0.0130 9.760E+006 1.330 4589.0/ PLOG/ 0.0250 5.140E+006 1.360 4594.0/ PLOG/ 0.1000 3.130E+005 1.690 4603.0/ PLOG/ 0.1315 1.390E+005 1.800 4603.0/ PLOG/ 1.0000 1.030E+002 2.830 4530.0/ PLOG/ 10.0000 3.400E-002 3.890 4390.0/ PLOG/ 100.0000 4.460E-006 5.030 4132.0/ C3H6+OH<=>CH3CHO+CH3 6.930E+005 1.490 -536.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040¡§C11053 PLOG/ 0.0013 6.930E+005 1.490 -536.0/ PLOG/ 0.0100 5.940E+003 2.010 -560.0/ PLOG/ 0.0130 1.100E+003 2.220 -680.0/ PLOG/ 0.0250 1.070E+002 2.500 -759.0/ PLOG/ 0.1000 7.830E-001 3.100 -919.0/ PLOG/ 0.1315 3.070E-001 3.220 -946.0/ PLOG/ 1.0000 3.160E-004 4.050 -1144.0/ PLOG/ 10.0000 7.590E-006 4.490 -680.0/ PLOG/ 100.0000 5.450E-005 4.220 1141.0/ C3H6+OH<=>C3H6OH1-2 5.100E+054 -20.700 32402.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040¡§C11053 PLOG/ 0.0013 2.300E+078 -20.700 32402.0/ PLOG/ 0.0100 2.740E+077 -20.000 33874.0/ PLOG/ 0.0130 1.070E+076 -19.580 32874.0/ PLOG/ 0.0250 3.680E+073 -18.790 31361.0/ PLOG/ 0.1000 1.040E+068 -17.010 27909.0/ PLOG/ 0.1315 7.230E+066 -16.640 27162.0/ PLOG/ 1.0000 1.950E+059 -14.170 23079.0/ PLOG/ 10.0000 7.580E+053 -12.230 22976.0/ PLOG/ 100.0000 1.430E+048 -10.230 23772.0/ DUP C3H6+OH<=>C3H6OH1-2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040¡§C11053 PLOG/ 0.0013 6.410E+059 -15.840 11594.0/ PLOG/ 0.0100 7.280E+059 -15.510 12898.0/ PLOG/ 0.0130 2.790E+059 -15.340 12913.0/ PLOG/ 0.0250 2.650E+058 -14.930 12936.0/ PLOG/ 0.1000 1.350E+056 -14.040 12945.0/ PLOG/ 0.1315 3.980E+055 -13.850 12887.0/ PLOG/ 1.0000 1.550E+050 -12.040 11493.0/ PLOG/ 10.0000 6.410E+041 -9.350 8921.0/ PLOG/ 100.0000 2.300E+032 -6.310 6088.0/ DUP C3H6+OH<=>C3H6OH2-1 5.100E+054 -20.700 32402.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040¡§C11053 PLOG/ 0.0013 2.140E+059 -15.840 11594.0/ PLOG/ 0.0100 2.430E+059 -15.510 12898.0/ PLOG/ 0.0130 9.300E+058 -15.340 12913.0/ PLOG/ 0.0250 8.830E+057 -14.930 12936.0/ PLOG/ 0.1000 4.500E+055 -14.040 12945.0/ PLOG/ 0.1315 1.330E+055 -13.850 12887.0/ PLOG/ 1.0000 5.180E+049 -12.040 11493.0/ PLOG/ 10.0000 2.140E+041 -9.350 8921.0/ PLOG/ 100.0000 7.650E+031 -6.310 6088.0/ DUP C3H6+OH<=>C3H6OH2-1 1.420E+036 -15.840 11594.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040¡§C11053 PLOG/ 0.0013 7.680E+077 -20.700 32402.0/ PLOG/ 0.0100 9.130E+076 -20.000 33874.0/ PLOG/ 0.0130 3.550E+075 -19.580 32874.0/ PLOG/ 0.0250 1.230E+073 -18.790 31361.0/ PLOG/ 0.1000 3.450E+067 -17.010 27909.0/ PLOG/ 0.1315 2.410E+066 -16.640 27162.0/ PLOG/ 1.0000 6.500E+058 -14.170 23079.0/ PLOG/ 10.0000 2.530E+053 -12.230 22976.0/ PLOG/ 100.0000 4.780E+047 -10.230 23772.0/ DUP !============================================================================== !\SUBSPECIES: \C3H5OH !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ CH2CCH2OH+H<=>C3H5OH 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C3H5OH+H<=>CH2CCH2OH+H2 3.900E+005 2.500 5821.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C3H5OH+O2<=>CH2CCH2OH+HO2 4.000E+013 0.000 60690.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C3H5OH+OH<=>CH2CCH2OH+H2O 5.060E+012 0.000 5960.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C3H5OH+CH3<=>CH2CCH2OH+CH4 2.400E+011 0.000 8030.0 !\AUTHOR: !\REF:CURRAN ESTIMATE CH2CCH2OH+H2O2<=>C3H5OH+HO2 3.010E+009 0.000 2583.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA !______________________________________________________________________________ CH2CCH2OH<=>C2H2+CH2OH 2.163E+040 -8.310 45110.0 !\AUTHOR: !\REF:CURRAN ESTIMATE CH2CCH2OH<=>CH2O+C2H3 9.240E+010 0.870 30460.0 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP CH2CCH2OH<=>C2H3CHO+H 1.110E+011 0.480 36770.0 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP CH2CCH2OH<=>HCO+C2H4 9.240E+010 0.870 30460.0 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !______________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ CH2CCH2OH+O2=>CH2OH+CO+CH2O 4.335E+012 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C3H5O+O2<=>C2H3CHO+HO2 1.000E+012 0.000 6000.0 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG !============================================================================== !\ENDSUBSPECIES: \C3H5OH !============================================================================== !============================================================================== !\SUBSPECIES: \C3H6OH2-1/C3H6OH2-1 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ CH3COCH3+H<=>C3H6OH2-1 8.000E+012 0.000 9500.0 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 IC3H5OH+H<=>C3H6OH2-1 6.250E+011 0.510 4020.0 !\AUTHOR: !\REF:BASED ON IC4H8+H<=>IC4H9 C2H5CHO+H<=>C3H6OH1-2 8.000E+012 0.000 9500.0 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 C3H5-T+OH<=>IC3H5OH 5.000E+013 0.000 0.0 !\AUTHOR: !\REF:REVERSE BY ANALOGY HCO+OH -->PRODUCTS !______________________________________________________________________________ !\REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA !______________________________________________________________________________ C3H6OH2-1+O2<=>CH3COCH3+HO2 1.500E+012 0.000 5000.0 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 C3H6OH1-2+O2<=>C2H5CHO+HO2 1.500E+012 0.000 5000.0 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 !______________________________________________________________________________- C3H6OH1-2+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. C3H6OH2-1+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. HOC3H6O2=>CH3CHO+CH2O+OH 1.250E+010 0.000 18900.0 !\AUTHOR: !\ !============================================================================== !\SUBSPECIES: \SC3H5OH !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ SC3H5OH<=>C2H5CHO 8.590E+011 0.318 55900.0 !\AUTHOR: !\REF:SARATHY ET AL. CNF2012 !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ SC3H5OH+O2=>C2H3CHO+H+HO2 3.000E+013 0.000 39100.0 !\AUTHOR: !\REF:BILL SEPT 2013 AND SAUDI ARAMCO MECH 1.3 (NO REFERENCE) SC3H5OH+OH=>C2H3CHO+H+H2O 3.100E+006 2.000 -298.0 !\AUTHOR: !\REF: TSANG 1991 SC3H5OH+H=>C2H3CHO+H+H2 1.730E+005 2.500 2492.0 !\AUTHOR: !\REF: TSANG 1991 SC3H5OH+O=>C2H3CHO+H+OH 1.750E+012 0.700 5884.0 !\AUTHOR: !\REF: TSANG 1991 SC3H5OH+HO2=>C2H3CHO+H+H2O2 9.600E+003 2.600 13900.0 !\AUTHOR: !\REF: TSANG 1991 SC3H5OH+CH3=>C2H3CHO+H+CH4 2.210E+000 3.500 5675.0 !\AUTHOR: !\REF: TSANG 1991 SC3H5OH+CH3O2=>C2H3CHO+H+CH3O2H 9.600E+003 2.600 13900.0 !\AUTHOR: !\REF: USE HO2 ABSTRACTION RATE CONSTANT SC3H5OH+CH3O=>C2H3CHO+H+CH3OH 8.300E+010 0.000 2600.0 !\AUTHOR: !\REF: LITERATURE SOURCE UNKNOWN SC3H5OH+HO2<=>C2H5CHO+HO2 1.490E+005 1.670 6810.0 !\AUTHOR: !\REF: DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483 (2009) 25¡§C29. SC3H5OH+HOCHO<=>C2H5CHO+HOCHO 2.810E-002 3.286 -4509.0 !\AUTHOR: !\REF: DASILVA, ANGEW. CHEM. 122 (2010) 7685¡§C7687 !============================================================================== !\ENDSUBSPECIES: \SC3H5OH !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !______________________________________________________________________________ C3H5-A+C2H2<=>CVCCVCCJ 1.000E+012 0.000 6883.4 !\AUTHOR: !\REF:CURRAN ESTIMATE C3H5-A+C2H3=>C5H6+H+H 1.600E+035 -14.000 61137.7 !\AUTHOR: !\REF:CURRAN ESTIMATE !------------------------------------------------------------------------------ !\ENDSUBMECH: C3H6 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C3H4-A\C3H4-P !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C2H+CH3<=>C3H4-P 8.000E+013 0.000 0.0 !\AUTHOR: !\REF:PITZ ESTIMATE C3H4-A<=>C3H4-P 4.786E+048 -10.000 88685.0 !\AUTHOR: !\REF: PLOG/ 1.0000 7.762E+039 -7.800 78446.0/ PLOG/ 10.0000 4.786E+048 -10.000 88685.0/ CC3H4<=>C3H4-P 1.660E+037 -7.240 48013.0 !\AUTHOR: !\REF: PLOG/ 0.0395 2.512E+050 -11.820 50914.0/ PLOG/ 1.0000 1.230E+037 -7.510 45551.0/ PLOG/ 10.0000 1.660E+037 -7.240 48013.0/ CC3H4<=>C3H4-A 5.012E+035 -6.870 51298.0 !\AUTHOR: !\REF: PLOG/ 0.0395 9.772E+043 -9.970 56007.0/ PLOG/ 1.0000 2.512E+026 -4.560 43922.0/ PLOG/ 10.0000 5.012E+035 -6.870 51298.0/ C3H4-P<=>C3H3+H 6.480E+030 -4.655 93925.2 !\AUTHOR: !\REF: PLOG/ 1.0000 6.480E+030 -4.655 93925.2/ PLOG/ 10.0000 1.210E+025 -2.787 92376.1/ C3H4-A<=>C3H3+H 1.320E+031 -4.749 92079.5 !\AUTHOR: !\REF: PLOG/ 1.0000 1.320E+031 -4.749 92079.5/ PLOG/ 10.0000 3.650E+025 -2.950 90624.9/ C3H3+H<=>CC3H4 3.236E+018 -2.050 2053.0 !\AUTHOR: !\REF: PLOG/ 0.0395 8.913E+112 -28.260 83611.0/ PLOG/ 1.0000 1.072E+021 -2.950 2687.0/ PLOG/ 10.0000 3.236E+018 -2.050 2053.0/ !______________________________________________________________________________ !\REACTIONCLASS: \R_CAT_ISO \A \N \EA !______________________________________________________________________________ C3H4-P+C3H3<=>C3H4-A+C3H3 6.140E+006 1.740 10450.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION A \N \EA !______________________________________________________________________________ C3H4-P+O2<=>C3H3+HO2 3.000E+013 0.000 42630.0 !\AUTHOR: !\REF: C3H4-P+O<=>C3H3+OH 7.650E+008 1.500 8600.0 !\AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST C3H4-P+H<=>C3H3+H2 3.572E+004 2.825 4821.0 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S C3H4-P+OH<=>C3H3+H2O 4.940E+006 2.027 1059.6 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S C3H4-P+HO2<=>C3H3+H2O2 9.550E-002 4.170 9632.8 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-P+CH3<=>C3H3+CH4 1.800E+012 0.000 7700.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+CH3O2<=>C3H3+CH3O2H 9.550E-002 4.170 9632.8 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-P+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+C2H3<=>C3H3+C2H4 1.000E+012 0.000 7700.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-P+C3H5-A<=>C3H3+C3H6 3.000E+012 0.000 7700.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+H<=>C3H3+H2 6.625E+003 3.095 5522.0 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP C3H4-A+O2<=>C3H3+HO2 4.000E+013 0.000 41320.0 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP C3H4-A+OH<=>C3H3+H2O 1.482E+005 2.492 1807.2 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S C3H4-A+CH3<=>C3H3+CH4 1.300E+012 0.000 7700.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-A+HO2<=>C3H3+H2O2 3.580E-002 4.170 9632.8 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+CH3O2<=>C3H3+CH3O2H 7.161E-002 4.170 9632.8 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+C3H5-A<=>C3H3+C3H6 2.000E+011 0.000 7700.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\H \A \N \EA !______________________________________________________________________________ C3H4-A+H<=>C3H4-P+H 2.440E+010 1.040 2159.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 8.490E+010 0.890 2503.0/ PLOG/ 0.0390 1.480E+013 0.260 4103.0/ PLOG/ 1.0000 2.480E+015 -0.330 6436.0/ PLOG/ 10.0000 2.350E+025 -3.230 13165.0/ PLOG/ 100.0000 1.020E+024 -2.670 15552.0/ DUP C3H4-A+H<=>C3H4-P+H 2.440E+010 1.040 2159.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 1E-10 0.0 0.0/ PLOG/ 0.0390 1E-10 0.0 0.0/ PLOG/ 1.0000 1E-10 0.0 0.0/ PLOG/ 10.0000 1.790E+007 1.980 4521.0/ PLOG/ 100.0000 4.630E+004 2.620 4466.0/ DUP C3H4-A+H<=>C3H5-A 2.210E+061 -15.250 20076.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 2.210E+061 -15.250 20076.0/ PLOG/ 0.0390 1.240E+052 -12.020 17839.0/ PLOG/ 1.0000 4.670E+051 -11.450 21340.0/ PLOG/ 10.0000 3.750E+048 -10.270 22511.0/ PLOG/ 100.0000 4.230E+043 -8.610 22522.0/ DUP C3H4-A+H<=>C3H5-A 2.210E+061 -15.250 20076.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 2.800E+038 -8.670 8035.0/ PLOG/ 0.0390 9.330E+036 -8.190 7462.0/ PLOG/ 1.0000 3.320E+030 -5.780 6913.0/ PLOG/ 10.0000 2.290E+026 -4.320 6163.0/ PLOG/ 100.0000 4.380E+021 -2.710 5187.0/ DUP C3H4-A+H<=>C3H5-S 1.100E+030 -6.520 15200.0 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 PLOG/ 0.1000 1.100E+030 -6.520 15200.0/ PLOG/ 1.0000 5.400E+029 -6.090 16300.0/ PLOG/ 10.0000 2.600E+031 -6.230 18700.0/ PLOG/ 100.0000 3.200E+031 -5.880 21500.0/ C3H4-A+H<=>C3H5-T 6.440E+102 -27.510 51768.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 6.440E+102 -27.510 51768.0/ PLOG/ 0.0390 1.550E+053 -13.100 14472.0/ PLOG/ 1.0000 1.900E+053 -12.590 16726.0/ PLOG/ 10.0000 7.950E+051 -11.820 18286.0/ PLOG/ 100.0000 4.210E+052 -11.640 22262.0/ DUP C3H4-A+H<=>C3H5-T 6.440E+102 -27.510 51768.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 1.100E+054 -14.290 10809.0/ PLOG/ 0.0390 9.880E+044 -11.210 8212.0/ PLOG/ 1.0000 2.810E+040 -9.420 7850.0/ PLOG/ 10.0000 2.600E+035 -7.570 7147.0/ PLOG/ 100.0000 9.880E+029 -5.530 6581.0/ DUP C3H4-A+H<=>CH3+C2H2 3.740E+001 3.350 57.8 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 1.230E+008 1.530 4737.0/ PLOG/ 0.0390 2.720E+009 1.200 6834.0/ PLOG/ 1.0000 1.260E+020 -1.830 15003.0/ PLOG/ 10.0000 1.680E+016 -0.600 14754.0/ PLOG/ 100.0000 1.370E+017 -0.790 17603.0/ DUP C3H4-A+H<=>CH3+C2H2 3.740E+001 3.350 57.8 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 1E-10 0.0 0.0/ PLOG/ 0.0390 1E-10 0.0 0.0/ PLOG/ 1.0000 1.230E+004 2.680 6335.0/ PLOG/ 10.0000 3.310E+008 1.140 8886.0/ PLOG/ 100.0000 1.280E+006 1.710 9774.0/ DUP C3H4-P+H<=>C3H5-T 8.850E+051 -13.040 12325.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 8.850E+051 -13.040 12325.0/ PLOG/ 0.0390 3.170E+052 -12.690 14226.0/ PLOG/ 1.0000 2.870E+053 -12.510 16853.0/ PLOG/ 10.0000 9.510E+051 -11.740 18331.0/ PLOG/ 100.0000 4.510E+052 -11.580 22207.0/ DUP C3H4-P+H<=>C3H5-T 8.850E+051 -13.040 12325.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 1.970E+046 -11.910 7456.0/ PLOG/ 0.0390 2.590E+045 -11.230 8046.0/ PLOG/ 1.0000 6.930E+039 -9.110 7458.0/ PLOG/ 10.0000 6.800E+034 -7.290 6722.0/ PLOG/ 100.0000 5.650E+029 -5.390 6150.0/ DUP C3H4-P+H<=>C3H5-S 3.380E+049 -12.750 14072.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 1E-10 0.0 0.0/ PLOG/ 0.0390 3.380E+049 -12.750 14072.0/ PLOG/ 1.0000 1.370E+051 -12.550 15428.0/ PLOG/ 10.0000 3.880E+050 -11.900 16915.0/ PLOG/ 100.0000 2.170E+049 -11.100 18746.0/ DUP C3H4-P+H<=>C3H5-S 3.380E+049 -12.750 14072.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 1.490E+038 -10.110 7458.0/ PLOG/ 0.0390 2.980E+043 -11.430 8736.0/ PLOG/ 1.0000 5.750E+039 -9.510 8772.0/ PLOG/ 10.0000 4.330E+040 -9.600 9401.0/ PLOG/ 100.0000 3.440E+034 -7.360 8558.0/ DUP C3H4-P+H<=>CH3+C2H2 2.120E+010 1.060 3945.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 2.440E+010 1.040 3980.0/ PLOG/ 0.0390 3.890E+010 0.989 4114.0/ PLOG/ 1.0000 3.460E+012 0.442 5463.0/ PLOG/ 10.0000 1.720E+014 -0.010 7134.0/ PLOG/ 100.0000 1.900E+015 -0.290 8306.0/ C3H4-P+H<=>C3H5-A 1.100E+060 -14.560 28100.0 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 PLOG/ 0.1000 1.100E+060 -14.560 28100.0/ PLOG/ 1.0000 4.910E+060 -14.370 31644.0/ PLOG/ 2.0000 3.040E+060 -14.190 32642.0/ PLOG/ 5.0000 9.020E+059 -13.890 33953.0/ PLOG/ 10.0000 2.200E+059 -13.610 34900.0/ PLOG/ 100.0000 1.600E+055 -12.070 37500.0/ C3H5-A<=>C3H5-T 3.900E+059 -15.420 75400.0 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 PLOG/ 0.1000 3.900E+059 -15.420 75400.0/ PLOG/ 1.0000 7.060E+056 -14.080 75868.0/ PLOG/ 2.0000 4.800E+055 -13.590 75949.0/ PLOG/ 5.0000 4.860E+053 -12.810 75883.0/ PLOG/ 10.0000 6.400E+051 -12.120 75700.0/ PLOG/ 100.0000 2.800E+043 -9.270 74000.0/ C3H5-A<=>C3H5-S 1.300E+055 -14.530 73800.0 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 PLOG/ 0.1000 1.300E+055 -14.530 73800.0/ PLOG/ 1.0000 5.000E+051 -13.020 73300.0/ PLOG/ 10.0000 9.700E+048 -11.730 73700.0/ PLOG/ 100.0000 4.860E+044 -9.840 73400.0/ C2H2+CH3<=>C3H5-T 6.800E+020 -4.160 18000.0 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 PLOG/ 0.1000 6.800E+020 -4.160 18000.0/ PLOG/ 1.0000 4.990E+022 -4.390 18850.0/ PLOG/ 2.0000 6.000E+023 -4.600 19571.0/ PLOG/ 5.0000 7.310E+025 -5.060 21150.0/ PLOG/ 10.0000 9.300E+027 -5.550 22900.0/ PLOG/ 100.0000 3.800E+036 -7.580 31300.0/ C3H5-T<=>C3H5-S 1.600E+044 -12.160 52200.0 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 PLOG/ 0.1000 1.600E+044 -12.160 52200.0/ PLOG/ 1.0000 1.500E+048 -12.710 53900.0/ PLOG/ 10.0000 5.100E+052 -13.370 57200.0/ PLOG/ 100.0000 5.800E+051 -12.430 59200.0/ C2H2+CH3<=>C3H5-A 8.200E+053 -13.320 33200.0 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 PLOG/ 0.1000 8.200E+053 -13.320 33200.0/ PLOG/ 1.0000 2.680E+053 -12.820 35730.0/ PLOG/ 2.0000 3.640E+052 -12.460 36127.0/ PLOG/ 5.0000 1.040E+051 -11.890 36476.0/ PLOG/ 10.0000 4.400E+049 -11.400 36700.0/ PLOG/ 100.0000 3.800E+044 -9.630 37600.0/ CH3+C2H2<=>C3H5-S 1.780E+042 -10.400 13647.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 1.780E+042 -10.400 13647.0/ PLOG/ 0.0390 1.520E+044 -10.730 15256.0/ PLOG/ 1.0000 1.190E+044 -10.190 18728.0/ PLOG/ 10.0000 6.020E+043 -9.740 20561.0/ PLOG/ 100.0000 1.420E+042 -8.910 22235.0/ DUP CH3+C2H2<=>C3H5-S 1.780E+042 -10.400 13647.0 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429¡§C9438 PLOG/ 0.0010 1E-10 0.0 0.0/ PLOG/ 0.0390 1E-10 0.0 0.0/ PLOG/ 1.0000 8.490E+035 -8.430 12356.0/ PLOG/ 10.0000 3.040E+032 -7.010 12357.0/ PLOG/ 100.0000 1.690E+027 -5.070 11690.0/ DUP !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\O \A \N \EA !______________________________________________________________________________ C3H4-P+O<=>HCCO+CH3 7.300E+012 0.000 2250.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+O<=>C2H4+CO 1.000E+013 0.000 2250.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-P+O<=>C2H3+HCO 3.200E+012 0.000 2010.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+O<=>C2H4+CO 2.000E+007 1.800 1000.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H4-A+O<=>C2H2+CH2O 3.000E-003 4.610 -4243.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\OH \A \N \EA !______________________________________________________________________________ C3H4-A+OH<=>CH2CCH2OH 1.110E+012 0.000 -304.0 !\AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B C3H4-A+OH<=>SC3H4OH 2.220E+012 0.000 -304.0 !\AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B SC3H4OH<=>CH2CO+CH3 9.240E+010 0.870 30460.0 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP C3H4-P+OH<=>PC3H4OH-2 3.930E+011 0.000 0.0 !\AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 C3H4-P+OH<=>SC3H4OH 2.360E+012 0.000 0.0 !\AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 PC3H4OH-2<=>CH3CHCHO 3.560E+010 0.880 23238.0 !\AUTHOR: !\REF: MATHEU ET AL. IJCK, 2003, 35, 95--119 CH3CHCHO<=>C2H3CHO+H 1.0 1.0 1.0!IC3H7<=>C3H6+H 1.0 1.0 1.0 PLOG / 1.000E-002 1.740E+050 -11.73 52870. / !FIT FROM: 700-2250 K ERROR IN FIT: 11% PLOG / 1.000E-001 1.130E+047 -10.57 50479. / !FIT FROM: 700-2250 K ERROR IN FIT: 10% PLOG / 1.000E+000 2.940E+043 -9.29 48810. / !FIT FROM: 700-2250 K ERROR IN FIT: 8% PLOG / 2.500E+000 1.160E+042 -8.78 48382. / !FIT FROM: 700-2250 K ERROR IN FIT: 7% PLOG / 5.000E+000 9.480E+040 -8.40 48095. / !FIT FROM: 700-2250 K ERROR IN FIT: 6% PLOG / 1.000E+001 7.190E+039 -8.01 47818. / !FIT FROM: 700-2250 K ERROR IN FIT: 5% PLOG / 2.500E+001 2.130E+038 -7.49 47438. / !FIT FROM: 700-2250 K ERROR IN FIT: 5% PLOG / 5.000E+001 1.420E+037 -7.09 47128. / !FIT FROM: 700-2250 K ERROR IN FIT: 4% CH3CHCHO<=>CH3CHCO+H 8.328E+012 -0.020 32410.0 !\AUTHOR: !\REF: PELUCCHI ECM 2013 !\MISC CH3CHCHO+H2<=>C2H5CHO+H 2.160E+005 2.380 18990.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA !______________________________________________________________________________ C3H4-P+HO2=>C2H4+CO+OH 3.000E+012 0.000 19000.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+HO2=>C2H4+CO+OH 1.000E+011 0.000 14000.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). C3H4-A+HO2=>CH2CO+CH2+OH 4.000E+012 0.000 19000.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\CH2 \A \N \EA !______________________________________________________________________________ C3H4-A+C2H<=>C2H2+C3H3 1.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !============================================================================== !\SUBSPECIES: \C3H3 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !______________________________________________________________________________ C3H3+O<=>CH2O+C2H 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+HO2=>OH+CO+C2H3 8.000E+011 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+HCO<=>C3H4-A+CO 2.500E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C3H3+HCO<=>C3H4-P+CO 2.500E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C2H5+C2H<=>C3H3+CH3 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) C3H3+O2<=>CH2CO+HCO 1.700E+005 1.700 1500.0 !\AUTHOR: !\REF: C3H3+CH<=>C4H3-N+H 7.0E13 0.0 0.0 !\AUTHOR: !\REF: JAM !______________________________________________________________________________ !\REACTIONCLASS: \R+HO2 \A \N \EA !______________________________________________________________________________ C3H3+HO2<=>C3H3O+OH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 PLOG/ 0.0100 1.020E+013 -0.158 -1417.0/ PLOG/ 0.1000 4.980E+014 -0.642 -349.1/ PLOG/ 1.0000 7.770E+017 -1.520 2379.2/ PLOG/ 10.0000 2.930E+015 -0.684 3615.3/ PLOG/ 100.0000 1.640E+004 2.740 1144.4/ C3H3+HO2<=>C3H3O2H 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 4.730E+025 -4.130 2923.8/ C3H3+HO2<=>C2HCHO+H2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ PLOG/ 1.0000 6.050E+005 1.390 595.1/ PLOG/ 10.0000 3.100E+005 1.590 2677.6/ PLOG/ 100.0000 5.070E-005 4.590 927.5/ C3H3O2H<=>C2HCHO+H2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325¡§C3346 PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ C2H+CH2O<=>C3H3O 1.000E+011 0.000 0.0 PLOG/ 0.0010 5.925E-004 2.609 -4297.3/ PLOG/ 0.0100 5.688E+006 -0.073 -1234.1/ PLOG/ 0.1000 5.390E+013 -1.803 1452.2/ PLOG/ 1.0000 8.733E+015 -2.074 2510.1/ PLOG/ 10.0000 5.305E+019 -2.943 4532.2/ PLOG/ 100.0000 3.779E+021 -3.163 6802.5/ !\C2HCHO C2HCHO<=>C2H2+CO 2.510E+014 0.000 68000.0 !\AUTHOR: !\REF: C2H+HCO<=>C2HCHO 1.000E+013 0.000 0.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \R_R_RECOMB\H \A \N \EA !______________________________________________________________________________ C3H3+H<=>C3H2+H2 2.140E+005 2.520 7453.0 !\AUTHOR: !\REF: C3H3+H<=>C3H2(S)+H2 3.311E+013 0.195 17579.0 !\AUTHOR: !\REF: PLOG/ 0.0395 2.951E+009 1.280 13474.0/ PLOG/ 1.0000 1.097E+010 1.130 13929.0/ PLOG/ 10.0000 3.311E+013 0.195 17579.0/ C3H3+H<=>H2CCC(S)+H2 1.000E+018 -1.230 15111.0 !\AUTHOR: !\REF: PLOG/ 0.0395 2.692E+009 1.050 5371.0/ PLOG/ 1.0000 2.884E+013 -0.030 9448.0/ PLOG/ 10.0000 1.000E+018 -1.230 15111.0/ C3H3+H<=>C3H2C+H2 7.244E+009 0.606 18356.0 !\AUTHOR: !\REF: PLOG/ 0.0395 1.072E+007 1.370 15557.0/ PLOG/ 1.0000 1.349E+007 1.340 15560.0/ PLOG/ 10.0000 7.244E+009 0.606 18356.0/ C3H2C+O2<=>C2H2+CO2 1.000E+013 0.000 0.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \R_R_RECOMB\OH \A \N \EA !______________________________________________________________________________ C3H3+OH<=>C3H2+H2O 2.000E+013 0.000 8000.0 !\AUTHOR: !\REF: C3H3+OH<=>CH2O+C2H2 2.000E+012 0.000 0.0 !\AUTHOR: !\REF: C3H3+OH<=>C2H3+HCO 1.000E+013 0.000 0.0 !\AUTHOR: !\REF: C3H3+OH<=>C2H4+CO 1.000E+013 0.000 0.0 !\AUTHOR: !\REF: C3H3+OH<=>C3H2(S)+H2O 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: C3H3+OH<=>H2CCC(S)+H2O 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: !============================================================================== !\SUBSPECIES: \C3H2 !============================================================================== C3H2(S)+M<=>C3H2+M 1.000E+013 0.000 0.0 !\AUTHOR: !\REF: C3H2(S)+H<=>H2CCC(S)+H 1.000E+013 0.000 0.0 !\AUTHOR: !\REF: H2CCC(S)+O2<=>CO2+C2H2 1.000E+013 0.000 0.0 !\AUTHOR: !\REF: !============================================================================== !\ENDSUBSPECIES: \C3H2 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !______________________________________________________________________________ C3H3+C3H3<=>C6H5+H 1.0467E+54 -11.88 28757. !\AUTHOR: !\REF: FROM MILLER, BUT SLIGHTLY DIFFERENT THAN IN PUBLISHED PAPER PLOG /0.03947 1.0467E+54 -11.88 28757./ PLOG /1. 1.6975E+48 -9.977 36755./ PLOG /10. 3.6712E+26 -3.879 28963./ C3H3+C3H3<=>C6H6 1.8189E+74 -18.14 31896. !\AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) PLOG /0.03947 1.64E66 -15.902 27529./ PLOG /1. 3.1609E+55 -12.55 22264./ PLOG /10. 3.8888E+50 -11.01 20320./ C3H3+C3H3<=>FULVENE 6.3069E+76 -19.07 31542. !\AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) PLOG /0.03947 7.25E65 -16.015 25035./ PLOG /1. 1.3798E+66 -15.66 28260./ PLOG /10. 1.2584E+56 -12.61 23515./ C3H3+C3H5-A=>FULVENE+H+H 3.26E29 -5.397 3390. !\AUTHOR: !\ JAM, YG, ET AL 2007 C3H3+C3H4-A<=>C6H6+H 1.400E+012 0.000 9990.4 !\AUTHOR: !\REF:CURRAN ESTIMATE !------------------------------------------------------------------------------ !\ENDSUBMECH: C3H4-A/C3H4-P !------------------------------------------------------------------------------ !============================================================================== !\SUBSPECIES: \CH3CHCO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_LUMPED \A \N \EA !______________________________________________________________________________ CH3CHCO+OH<=>C2H5+CO2 1.730E+012 0.000 -1010.0 !\AUTHOR: !\REF:ESTIMATE CH3CHCO+OH<=>SC2H4OH+CO 2.000E+012 0.000 -1010.0 !\AUTHOR: !\REF:ESTIMATE CH3CHCO+H<=>C2H5+CO 4.400E+012 0.000 1459.0 !\AUTHOR: !\REF:ESTIMATE CH3CHCO+O<=>CH3CHO+CO 3.200E+012 0.000 -437.0 !\AUTHOR: !\REF:ESTIMATE !============================================================================== !\SUBSPECIES: \CH3CHCO !============================================================================== !------------------------------------------------------------------------------ !\SUBMECH: \CH3COCH3 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ CH3COCH3<=>CH3CO+CH3 2.050E+058 -12.796 100030.1 !\AUTHOR: !\REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) PLOG/ 0.0100 2.050E+058 -12.796 100030.1/ PLOG/ 0.1000 3.300E+051 -10.574 98221.2/ PLOG/ 1.0000 1.310E+042 -7.657 94660.6/ PLOG/ 10.0000 2.160E+033 -4.989 90916.5/ PLOG/ 100.0000 9.400E+028 -3.669 89022.8/ CH3COCH2+H<=>CH3COCH3 1.000E+013 0.000 0.0 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH3COCH3+OH<=>CH3COCH2+H2O 1.250E+005 2.483 445.0 !\AUTHOR: CH3COCH3+H<=>CH3COCH2+H2 9.800E+005 2.430 5160.0 !\AUTHOR: !\REF:CURRAN ESTIMATE CH3COCH3+O<=>CH3COCH2+OH 5.130E+011 0.211 4890.0 !\AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 CH3COCH3+CH3<=>CH3COCH2+CH4 3.960E+011 0.000 9784.0 !\AUTHOR: !\REF:S. Pichon, Combustion and Flame (2009) 156(2) 494¡§C504. CH3COCH3+CH3O<=>CH3COCH2+CH3OH 4.340E+011 0.000 6460.0 !\AUTHOR: CH3COCH3+O2<=>CH3COCH2+HO2 6.030E+013 0.000 48500.0 !\AUTHOR: !\REF:A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN CH3COCH3+HO2<=>CH3COCH2+H2O2 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO ETHANE CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO ETHANE CH3COCH3+CH3COCH2O2<=>CH3COCH2+C3KET21 1.000E+011 0.000 5000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \R+HO2 \A \N \EA !______________________________________________________________________________ CH3COCH2+HO2<=>CH3COCH2O+OH 2.410E+013 0.000 0.0 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 CH3COCH2+CH3O2<=>CH3COCH2O+CH3O 1.205E+013 0.000 0.0 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 CH3COCH2O<=>CH3CO+CH2O 5.872E+20 -2.4218 10535.8 !\AUTHOR: !\REF: A-FACTOR BY ANALOGY WITH C2H5+CH2O<=>NC3H7O AND EA FROM DHRXN AND IP., H. J. CURRAN, INT. J. CHEM. KINET. 38 (4) (2006) 250-275., REVERSED REACTION. !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ CH3COCH2+O2<=>CH3COCH2O2 1.200E+011 0.000 -1100.0 !\AUTHOR: !\REF:CURRAN ESTIMATE CH2CO+CH3<=>CH3COCH2 1.760E+004 2.480 6130.0 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 CH2O+CH3COCH2O2<=>HCO+C3KET21 1.288E+011 0.000 9000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE HO2+CH3COCH2O2<=>C3KET21+O2 1.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !------------------------------------------------------------------------------ !\ENDSUBMECH: \CH3COCH3 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H3CHO !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C2H3+HCO<=>C2H3CHO 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C2H3CHO+H<=>C2H3CO+H2 1.340E+013 0.000 3300.0 !\AUTHOR: !\REF:BASED ON CH3CHO+H C2H3CHO+O<=>C2H3CO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:BASED ON CH3CHO+H C2H3CHO+OH<=>C2H3CO+H2O 9.240E+006 1.500 -962.0 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 C2H3CHO+O2<=>C2H3CO+HO2 1.005E+013 0.000 40700.0 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+006 1.780 5911.0 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+012 0.000 8440.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE. C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.000E+012 0.000 3300.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+CH3O C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !______________________________________________________________________________ C2H3+CO<=>C2H3CO 1.510E+011 0.000 4810.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !------------------------------------------------------------------------------ !\ENDSUBMECH: CH3COCH3 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H5CHO !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C2H5+HCO<=>C2H5CHO 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C2H5CHO+H<=>C2H5CO+H2 4.000E+013 0.000 4200.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+H C2H5CHO+O<=>C2H5CO+OH 5.000E+012 0.000 1790.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+O C2H5CHO+OH<=>C2H5CO+H2O 2.690E+010 0.760 -340.0 !\AUTHOR: C2H5CHO+CH3<=>C2H5CO+CH4 2.608E+006 1.780 5911.0 !\AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 C2H5CHO+HO2<=>C2H5CO+H2O2 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000E+012 0.000 3300.0 !\AUTHOR: !\REF: ANALOGY WITH CH3CHO+CH3O C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000E+012 0.000 8000.0 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG C2H5CHO+C2H5O<=>C2H5CO+C2H5OH 6.026E+011 0.000 3300.0 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 C2H5CHO+O2<=>C2H5CO+HO2 1.005E+013 0.000 40700.0 !\AUTHOR: C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700E+012 0.000 8440.0 !\AUTHOR: !\REF: ANALOGY WITH ACETALDEHYDE C2H5CHO+NC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE C2H5CHO+IC3H7<=>C2H5CO+C3H8 1.700E+012 0.000 8440.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE C2H5CHO+C3H5-A<=>C2H5CO+C3H6 1.700E+012 0.000 8440.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !______________________________________________________________________________ C2H5+CO<=>C2H5CO 1.510E+011 0.000 4810.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !------------------------------------------------------------------------------ !\ENDSUBMECH: C2H5CHO !------------------------------------------------------------------------------ !\END_KINETICS_MODULE: \C3 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C4 !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \C4H10 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C4H10(+M)<=>C2H5+C2H5(+M) 1.355E+037 -6.036 92929.0 !\AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 LOW/ 4.720E+018 0.000 49578.0/ TROE/ 7.998E-002 1.000E-020 3.243E+004 4.858E+003/ C4H10(+M)<=>NC3H7+CH3(+M) 6.600E+052 -10.626 100330.0 !\AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 LOW/ 5.340E+017 0.000 42959.0/ TROE/ 9.502E-002 1.000E-020 5.348E+003 4.326E+003/ C4H10<=>PC4H9+H 4.80E+40 -7.06 115302 !\AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) PLOG/0.01 4.45E+90 -21.91 140564/ !\ PLOG/0.1 4.63E+76 -17.64 134669/ !\ PLOG/1 4.94E+58 -12.32 125435/ !\ PLOG/10 4.80E+40 -7.06 115302/ !\ PLOG/100 1.49E+27 -3.15 107323/ !\ C4H10<=>SC4H9+H 8.52E+38 -6.58 110556 !\AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) PLOG/0.01 3.10E+88 -21.24 136355/ !\ PLOG/0.1 4.34E+73 -16.76 129590/ !\ PLOG/1 7.39E+55 -11.52 120199/ !\ PLOG/10 8.52E+38 -6.58 110556/ !\ PLOG/100 5.40E+26 -3.05 103313/ !\ !______________________________________________________________________________ !\REACTIONCLASS: \RH_H_ABSTRACTION \A \N \EA !______________________________________________________________________________ C4H10+H<=>PC4H9+H2 3.490E+005 2.690 6450.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) C4H10+O2<=>PC4H9+HO2 6.000E+013 0.000 52340.0 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 C4H10+O<=>PC4H9+OH 1.130E+014 0.000 7850.0 !\AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) C4H10+OH<=>PC4H9+H2O 1.054E+010 0.970 1586.0 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949¡§C1955 C4H10+HO2<=>PC4H9+H2O2 4.080E+001 3.590 17160.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C4H10+CH3<=>PC4H9+CH4 9.040E-001 3.650 7154.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) C4H10+CH3O<=>PC4H9+CH3OH 3.000E+011 0.000 7000.0 !\AUTHOR: !\REF:DRYER ESTIMATE C4H10+CH3O2<=>PC4H9+CH3O2H 1.386E+000 3.970 18280.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., C4H10+O2CHO<=>PC4H9+HO2CHO 1.680E+013 0.000 20440.0 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H C4H10+C2H5<=>PC4H9+C2H6 1.580E+011 0.000 12300.0 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C4H10+C2H3<=>PC4H9+C2H4 1.000E+012 0.000 18000.0 !\AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) C4H10+C2H5O<=>PC4H9+C2H5OH 3.000E+011 0.000 7000.0 !\AUTHOR: !\REF:ANOLOGY TO CH3O C4H10+C2H5O2<=>PC4H9+C2H5O2H 4.080E+001 3.590 17160.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., C4H10+CH3CO3<=>PC4H9+CH3CO3H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+C3H5-A<=>PC4H9+C3H6 7.940E+011 0.000 20500.0 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C4H10+NC3H7O2<=>PC4H9+NC3H7O2H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+IC3H7O2<=>PC4H9+IC3H7O2H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+PC4H9<=>SC4H9+C4H10 1.000E+011 0.000 10400.0 !\AUTHOR: !\REF: WESTBROOK AND PITZ ESTIMATE (1983) C4H10+PC4H9O2<=>PC4H9+PC4H9O2H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+SC4H9O2<=>PC4H9+SC4H9O2H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+IC4H9O2<=>PC4H9+IC4H9O2H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+TC4H9O2<=>PC4H9+TC4H9O2H 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+H<=>SC4H9+H2 2.600E+006 2.400 4471.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) C4H10+O2<=>SC4H9+HO2 4.000E+013 0.000 49800.0 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) C4H10+O<=>SC4H9+OH 5.620E+013 0.000 5200.0 !\AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) C4H10+OH<=>SC4H9+H2O 9.340E+007 1.610 -35.0 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949¡§C1955 C4H10+HO2<=>SC4H9+H2O2 1.264E+002 3.370 13720.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C4H10+CH3<=>SC4H9+CH4 3.020E+000 3.460 5481.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) C4H10+CH3O<=>SC4H9+CH3OH 6.000E+011 0.000 7000.0 !\AUTHOR: !\REF:DRYER ESTIMATE C4H10+CH3O2<=>SC4H9+CH3O2H 2.037E+001 3.580 14810.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., C4H10+O2CHO<=>SC4H9+HO2CHO 1.120E+013 0.000 17690.0 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H C4H10+C2H5<=>SC4H9+C2H6 1.000E+011 0.000 10400.0 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C4H10+C2H3<=>SC4H9+C2H4 8.000E+011 0.000 16800.0 !\AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) C4H10+C2H5O<=>SC4H9+C2H5OH 6.000E+011 0.000 7000.0 !\AUTHOR: !\REF:ANOLOGY TO CH3O C4H10+C2H5O2<=>SC4H9+C2H5O2H 1.264E+002 3.370 13720.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. C4H10+CH3CO3<=>SC4H9+CH3CO3H 1.120E+013 0.000 17700.0 !\AUTHOR: !\REF:!\WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE AUGUST 1988 C4H10+C3H5-A<=>SC4H9+C3H6 3.160E+011 0.000 16400.0 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C4H10+NC3H7O2<=>SC4H9+NC3H7O2H 1.120E+013 0.000 17700.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+IC3H7O2<=>SC4H9+IC3H7O2H 1.120E+013 0.000 17700.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+PC4H9O2<=>SC4H9+PC4H9O2H 1.120E+013 0.000 17700.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+SC4H9O2<=>SC4H9+SC4H9O2H 1.120E+013 0.000 17700.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+IC4H9O2<=>SC4H9+IC4H9O2H 1.120E+013 0.000 17700.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 C4H10+TC4H9O2<=>SC4H9+TC4H9O2H 1.120E+013 0.000 17700.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_UNIMOL \A \N \EA !______________________________________________________________________________ !______________________________________________________________________________ !\REACTIONCLASS: \R+HO2 \A \N \EA !______________________________________________________________________________ PC4H9+HO2<=>PC4H9O+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE CH3O2+PC4H9<=>CH3O+PC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE SC4H9+HO2<=>SC4H9O+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE SC4H9+CH3O2<=>CH3O+SC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !______________________________________________________________________________ C2H5+CH3CHO<=>SC4H9O 3.330E+010 0.000 6397.0 !\AUTHOR: !\REF:Henry J. Curran International Journal of Chemical Kinetics (2006) 38: 250¡§C275. !______________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !______________________________________________________________________________ PC4H9+O2<=>C4H8-1+HO2 8.370E-001 3.590 11960.0 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) PC4H9+O2<=>PC4H9O2 6.865E+016 -1.627 198.7 !\AUTHOR: !\REF:Miyoshi SC4H9+O2<=>C4H8-1+HO2 5.350E-001 3.710 9322.0 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) SC4H9+O2<=>C4H8-2+HO2 1.070E+000 3.710 9322.0 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) SC4H9+O2<=>SC4H9O2 3.487E+014 -0.816 -536.5 !\AUTHOR: !\REF:Miyoshi !============================================================================== !\SUBSPECIES: \PC4H9O2 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA !______________________________________________________________________________ PC4H9O2+H2<=>PC4H9O2H+H 3.010E+013 0.000 26030.0 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 PC4H9O2+HO2<=>PC4H9O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) PC4H9O2+H2O2<=>PC4H9O2H+HO2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H PC4H9O2+CH4<=>PC4H9O2H+CH3 1.120E+013 0.000 24640.0 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 PC4H9O2+CH3OH<=>PC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 PC4H9O2+CH2O<=>PC4H9O2H+HCO 5.600E+012 0.000 13600.0 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 PC4H9O2+C2H6<=>PC4H9O2H+C2H5 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE PC4H9O2+CH3CHO<=>PC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 PC4H9O2+C2H4<=>PC4H9O2H+C2H3 1.130E+013 0.000 30430.0 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 PC4H9O2+C3H6<=>PC4H9O2H+C3H5-A 5.350E-002 4.207 13288.1 !\AUTHOR: !\REF:ANALOGY TO C3H6+HO2 PC4H9O2+C2H5CHO<=>PC4H9O2H+C2H5CO 2.000E+011 0.000 9500.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE PC4H9O2+C2H3CHO<=>PC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 PC4H9O2+C3H8<=>PC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 PC4H9O2+C3H8<=>PC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !______________________________________________________________________________ !\REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA !______________________________________________________________________________ PC4H9O2+CH3<=>PC4H9O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE PC4H9O2+C2H5<=>PC4H9O+C2H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE PC4H9O2+IC3H7<=>PC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE PC4H9O2+NC3H7<=>PC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE PC4H9O2+C3H5-A<=>PC4H9O+C3H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE PC4H9O2+PC4H9<=>PC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE PC4H9O2+SC4H9<=>PC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE PC4H9O2+C4H71-3<=>PC4H9O+C4H71-O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !______________________________________________________________________________ PC4H9O2H<=>PC4H9O+OH 1.500E+016 0.000 42500.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA !______________________________________________________________________________ PC4H9O2+CH3O2=>PC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: PC4H9O2+CH3CO3=>PC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: PC4H9O2+C2H5O2=>PC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: PC4H9O2+NC3H7O2=>PC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: PC4H9O2+IC3H7O2=>PC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: PC4H9O2+PC4H9O2=>PC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: PC4H9O2+SC4H9O2=>PC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2_QOOH \A \N \EA !______________________________________________________________________________ PC4H9O2<=>C4H8OOH1-2 4.009E+008 1.100 30100.0 !\AUTHOR: !\REF:Sharma PC4H9O2<=>C4H8OOH1-3 1.360E+007 1.300 18200.0 !\AUTHOR: !\REF:Sharma PC4H9O2<=>C4H8OOH1-4 1.233E+006 1.500 20000.0 !\AUTHOR: !\REF:Sharma !______________________________________________________________________________ !\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA !______________________________________________________________________________ PC4H9O2<=>C4H8-1+HO2 1.258E+008 1.380 28900.0 !\AUTHOR: !\REF:Villano !============================================================================== !\SUBSPECIES: \SC4H9O2 !============================================================================== IC3H7O2+PC4H9<=>IC3H7O+PC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE NC3H7O2+PC4H9<=>NC3H7O+PC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+PC4H9<=>SC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC3H7O2+SC4H9<=>IC3H7O+SC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE NC3H7O2+SC4H9<=>NC3H7O+SC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA !______________________________________________________________________________ SC4H9O2+H2<=>SC4H9O2H+H 3.010E+013 0.000 26030.0 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 SC4H9O2+HO2<=>SC4H9O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: SC4H9O2+CH2O<=>SC4H9O2H+HCO 5.600E+012 0.000 13600.0 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 SC4H9O2+CH3CHO<=>SC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 SC4H9O2+C2H6<=>SC4H9O2H+C2H5 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE SC4H9O2+C2H5CHO<=>SC4H9O2H+C2H5CO 2.000E+011 0.000 9500.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE SC4H9O2+C3H6<=>SC4H9O2H+C3H5-A 5.350E-002 4.207 13288.1 !\AUTHOR: !\REF:ANALOGY TO C3H6+HO2 SC4H9O2+C2H4<=>SC4H9O2H+C2H3 1.130E+013 0.000 30430.0 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 SC4H9O2+CH3OH<=>SC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 SC4H9O2+C2H3CHO<=>SC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 SC4H9O2+CH4<=>SC4H9O2H+CH3 1.120E+013 0.000 24640.0 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 SC4H9O2+H2O2<=>SC4H9O2H+HO2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H SC4H9O2+C3H8<=>SC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 SC4H9O2+C3H8<=>SC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !______________________________________________________________________________ !\REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA !______________________________________________________________________________ SC4H9O2+CH3O2=>SC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+CH3CO3=>SC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+NC3H7O2=>SC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+IC3H7O2=>SC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+SC4H9O2=>SC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+C2H5O2=>SC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA !______________________________________________________________________________ SC4H9O2+CH3<=>SC4H9O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+C2H5<=>SC4H9O+C2H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+IC3H7<=>SC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+NC3H7<=>SC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+SC4H9<=>SC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+C3H5-A<=>SC4H9O+C3H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE SC4H9O2+C4H71-3<=>SC4H9O+C4H71-O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !______________________________________________________________________________ SC4H9O+OH<=>SC4H9O2H 1.000E+015 -0.800 0.0 !\AUTHOR: !\REF:PITZ ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RO2+QOOH \A \N \EA !______________________________________________________________________________ SC4H9O2<=>C4H8OOH2-1 1.458E+009 1.100 33500.0 !\AUTHOR: !\REF:Sharma SC4H9O2<=>C4H8OOH2-3 1.716E+009 0.900 29500.0 !\AUTHOR: !\REF:Sharma SC4H9O2<=>C4H8OOH2-4 1.439E+007 1.400 20800.0 !\AUTHOR: !\REF:Sharma !______________________________________________________________________________ !\REACTIONCLASS: \RO2+ALKENE_HO2 \A \N \EA !______________________________________________________________________________ SC4H9O2<=>C4H8-1+HO2 5.130E+009 1.000 30400.0 !\AUTHOR: !\REF:Villano !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_ALKENE_HO2 \A \N \EA !______________________________________________________________________________ !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_CYC_ETH_OH \A \N \EA !______________________________________________________________________________ C4H8OOH1-2<=>C4H8O1-2+OH 1.710E+009 1.060 10900.0 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) C4H8OOH1-3<=>C4H8O1-3+OH 2.590E+009 0.690 16000.0 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) C4H8OOH1-4<=>C4H8O1-4+OH 1.720E+008 0.760 11100.0 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) C4H8OOH2-4<=>C4H8O1-3+OH 2.440E+009 0.780 18000.0 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !============================================================================== !\SUBSPECIES: \C4_CYC_ETH !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \LUMPED_ABSTRACTION \A \N \EA !______________________________________________________________________________ C4H8O1-2+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-2+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-2+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-2+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-2+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-2+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-3+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-3+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-3+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-3+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-3+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-3+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-4+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-4+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-4+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-4+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-4+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O1-4+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O2-3+H=>CH2O+C3H5-A+H2 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O2-3+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O2-3+O=>CH2O+C3H5-A+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O2-3+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O2-3+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE C4H8O2-3+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CH2CHO+C2H4<=>C4H7O12-4 1.000E+11 0.0000 7800.0 C2H4+CH2CHO<=>C4H7O13-4 1.000E+11 0.0000 7800.0 CH3+C2H3CHO<=>C4H7O23-1 1.000E+11 0.0000 7800.0 !============================================================================== !\ENDSUBSPECIES: \C4_CYC_ETH !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_DECOMP \A \N \EA !______________________________________________________________________________ C4H8OOH1-3=>OH+CH2O+C3H6 1.230E+009 1.300 24900.0 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) C4H8OOH2-4=>OH+CH3CHO+C2H4 3.080E+008 1.500 23500.0 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !______________________________________________________________________________ !\REACTIONCLASS: \QOOH+O2_PRODUCTS \A \N \EA !______________________________________________________________________________ C4H8OOH1-2+O2<=>C4H8OOH1-2O2 1.744E+014 -0.816 -536.5 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-3+O2<=>C4H8OOH1-3O2 1.744E+014 -0.816 -536.5 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-4+O2<=>C4H8OOH1-4O2 3.433E+016 -1.627 198.7 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-1+O2<=>C4H8OOH2-1O2 3.433E+016 -1.627 198.7 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-3+O2<=>C4H8OOH2-3O2 1.744E+014 -0.816 -536.5 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-4+O2<=>C4H8OOH2-4O2 3.433E+016 -1.627 198.7 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH_ALKENEKHP_HO2 \A \N \EA !______________________________________________________________________________ C4H8OOH1-2O2<=>C4H72-1OOH+HO2 2.540E+010 0.804 30098.5 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-3O2<=>C4H71-4OOH+HO2 5.130E+009 1.000 30400.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-3O2<=>C4H72-1OOH+HO2 2.540E+010 0.804 30098.5 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-4O2<=>C4H71-4OOH+HO2 1.440E+007 1.380 28900.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-3O2<=>C4H71-3OOH+HO2 5.130E+009 1.000 30400.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-4O2<=>C4H71-3OOH+HO2 1.440E+007 1.380 28900.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH_POOH \A \N \EA !______________________________________________________________________________ C4H8OOH1-2O2<=>C4H71-3,4OOH 1.440E+007 1.400 20800.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-2O2<=>C4H72-3,4OOH 1.720E+009 0.900 29500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-2O2<=>NC4KET12+OH 2.440E+007 1.600 27900.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-3O2<=>C4H71-2,4OOH 1.460E+009 1.100 33500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-3O2<=>C4H72-1,3OOH 1.720E+009 0.900 29500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-3O2<=>NC4KET13+OH 1.090E+004 2.400 19900.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH1-4O2<=>C4H72-1,4OOH 1.360E+007 1.300 18200.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A DUP C4H8OOH1-4O2<=>C4H72-1,4OOH 4.010E+008 1.100 30100.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A DUP C4H8OOH1-4O2<=>NC4KET14+OH 4.800E+003 1.700 16600.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-1O2<=>C4H72-3,4OOH 1.720E+009 0.900 29500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-1O2<=>C4H71-3,4OOH 1.230E+006 1.500 20000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-1O2<=>NC4KET21+OH 2.760E+008 1.200 25700.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-3O2<=>C4H71-2,3OOH 1.460E+009 1.100 33500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A DUP C4H8OOH2-3O2<=>C4H71-2,3OOH 1.440E+007 1.400 20800.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A DUP C4H8OOH2-3O2<=>NC4KET23+OH 1.750E+006 1.700 26000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-4O2<=>C4H71-2,4OOH 1.230E+006 1.500 20000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-4O2<=>C4H72-1,3OOH 4.010E+008 1.100 30100.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H8OOH2-4O2<=>NC4KET24+OH 5.790E+001 2.900 17000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !______________________________________________________________________________ !\REACTIONCLASS: \POOH_PRODUCTS1 \A \N \EA !______________________________________________________________________________ C4H71-3,4OOH<=>C4H7O1-3OOH-4+OH 2.440E+009 0.780 18000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H71-3,4OOH<=>C4H7O1-4OOH-2+OH 1.720E+009 0.760 11100.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H72-3,4OOH<=>C4H7O2-3OOH-1+OH 6.990E+009 0.815 9788.3 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H72-3,4OOH<=>C4H7O1-3OOH-2+OH 2.590E+009 0.690 16000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H71-2,4OOH<=>C4H7O1-2OOH-4+OH 2.350E+010 0.680 10800.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H71-2,4OOH<=>C4H7O1-4OOH-2+OH 1.720E+009 0.760 11100.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H72-1,3OOH<=>C4H7O1-2OOH-3+OH 1.710E+009 1.060 10900.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H72-1,3OOH<=>C4H7O2-3OOH-1+OH 6.990E+009 0.815 9788.3 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H72-1,4OOH<=>C4H7O1-2OOH-4+OH 1.710E+009 1.060 10900.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H72-1,4OOH<=>C4H7O1-3OOH-4+OH 2.590E+009 0.690 16000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H71-2,3OOH<=>C4H7O1-2OOH-3+OH 2.350E+010 0.680 10800.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H71-2,3OOH<=>C4H7O1-3OOH-2+OH 2.440E+009 0.780 18000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H71-3,4OOH=>C2H4+OH+HO2CH2CHO 1.230E+009 1.300 24900.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !______________________________________________________________________________ !\REACTIONCLASS: \POOH_PRODUCTS2 \A \N \EA !______________________________________________________________________________ C4H72-3,4OOH<=>C4H72-1OOH+HO2 2.568E+011 0.538 15324.7 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H71-2,4OOH<=>C4H71-4OOH+HO2 2.670E+011 0.500 15800.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H72-1,3OOH<=>C4H72-1OOH+HO2 2.568E+011 0.538 15324.7 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H72-1,3OOH<=>C4H71-3OOH+HO2 6.030E+009 0.950 15200.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H72-1,4OOH<=>C4H71-4OOH+HO2 2.568E+011 0.538 15324.7 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H71-2,3OOH<=>C4H71-3OOH+HO2 6.030E+009 0.950 15200.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H72-1,4OOH<=>C4H72-1OOH+HO2 2.670E+011 0.500 15800.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !______________________________________________________________________________ !\REACTIONCLASS: \ALKENEKHP_DECOMP \A \N \EA !______________________________________________________________________________ C4H72-1OOH=>CH2O+C3H5-S+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H71-3OOH=>C2H3CHO+CH3+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A C4H71-3OOH=>CH3CHO+C2H3+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !______________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !______________________________________________________________________________ NC4KET12=>C2H5CHO+HCO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: NC4KET13=>CH3CHO+CH2CHO+OH 1.050E+016 0.000 43000.0 !\AUTHOR: !\REF: NC4KET14=>CH2CH2CHO+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: NC4KET21=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: NC4KET23=>CH3CHO+CH3CO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: NC4KET24=>CH2O+CH3COCH2+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: HO2CH2CHO=>CH2O+HCO+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \C4H10 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \IC4H10 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ IC4H10(+M)<=>CH3+IC3H7(+M) 2.520E+031 -4.102 91495.0 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 LOW/ 2.410E+019 0.000 52576.0/ TROE/ 3.662E-001 8.153E+002 6.079E+001 1.000E+020/ IC4H10<=>TC4H9+H 2.510E+098 -23.810 145300.0 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. IC4H10<=>IC4H9+H 9.850E+095 -23.110 147600.0 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ IC4H10+CH3<=>IC4H9+CH4 1.360E+000 3.650 7154.0 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) IC4H10+H<=>IC4H9+H2 1.810E+006 2.540 6756.0 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) IC4H10+OH<=>IC4H9+H2O 6.654E+004 2.665 -168.9 !\AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. IC4H10+C2H5<=>IC4H9+C2H6 1.510E+012 0.000 10400.0 !\AUTHOR: !\REF:ALLARA AND SHAW ANALOG IC4H10+HO2<=>IC4H9+H2O2 6.120E+001 3.590 17160.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. IC4H10+O<=>IC4H9+OH 4.046E+007 2.034 5136.0 !\AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 IC4H10+CH3O<=>IC4H9+CH3OH 4.800E+011 0.000 7000.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+CH3O IC4H10+O2<=>IC4H9+HO2 9.000E+013 0.000 52290.0 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 IC4H10+CH3O2<=>IC4H9+CH3O2H 2.079E+000 3.970 18280.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. IC4H10+C2H5O2<=>IC4H9+C2H5O2H 2.550E+013 0.000 20460.0 !\AUTHOR: !\REF:SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) IC4H10+CH3CO3<=>IC4H9+CH3CO3H 2.550E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 IC4H10+NC3H7O2<=>IC4H9+NC3H7O2H 2.550E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 IC4H10+IC3H7O2<=>IC4H9+IC3H7O2H 2.550E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 IC4H10+IC4H9O2<=>IC4H9+IC4H9O2H 2.550E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 IC4H10+TC4H9O2<=>IC4H9+TC4H9O2H 2.550E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 IC4H10+O2CHO<=>IC4H9+HO2CHO 2.520E+013 0.000 20440.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 IC4H10+SC4H9O2<=>IC4H9+SC4H9O2H 2.250E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 IC4H10+SC4H9O2<=>TC4H9+SC4H9O2H 2.800E+012 0.000 16000.0 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+PC4H9O2<=>IC4H9+PC4H9O2H 2.250E+013 0.000 20460.0 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 IC4H10+H<=>TC4H9+H2 6.020E+005 2.400 2583.0 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) IC4H10+CH3<=>TC4H9+CH4 9.040E-001 3.460 4598.0 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) IC4H10+OH<=>TC4H9+H2O 2.925E+004 2.531 -1659.0 !\AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. IC4H10+C2H5<=>TC4H9+C2H6 1.000E+011 0.000 7900.0 !\AUTHOR: !\REF:FROM ISOBUTYL RATE IC4H10+HO2<=>TC4H9+H2O2 4.332E+002 3.010 12090.0 !\AUTHOR: !\REF: X0.666 IC4H10+O<=>TC4H9+OH 1.968E+005 2.402 1150.0 !\AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 IC4H10+CH3O<=>TC4H9+CH3OH 1.900E+010 0.000 2800.0 !\AUTHOR: !\REF:TAMURA ESTIMATE IC4H10+O2<=>TC4H9+HO2 1.000E+013 0.000 48200.0 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) IC4H10+O2CHO<=>TC4H9+HO2CHO 2.800E+012 0.000 16010.0 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H IC4H10+PC4H9O2<=>TC4H9+PC4H9O2H 2.800E+012 0.000 16000.0 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+CH3O2<=>TC4H9+CH3O2H 1.366E+002 3.120 13190.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. IC4H10+C2H5O2<=>TC4H9+C2H5O2H 2.800E+012 0.000 16000.0 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+CH3CO3<=>TC4H9+CH3CO3H 2.800E+012 0.000 16000.0 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+NC3H7O2<=>TC4H9+NC3H7O2H 2.800E+012 0.000 16000.0 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+IC3H7O2<=>TC4H9+IC3H7O2H 2.800E+012 0.000 16000.0 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+IC4H9O2<=>TC4H9+IC4H9O2H 2.800E+012 0.000 16000.0 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+TC4H9O2<=>TC4H9+TC4H9O2H 2.800E+012 0.000 16000.0 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 IC4H10+IC4H9<=>TC4H9+IC4H10 2.500E+010 0.000 7900.0 !\AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) !______________________________________________________________________________ !\REACTIONCLASS: \R_ISOMERISATION \A \N \EA !______________________________________________________________________________ IC4H9<=>TC4H9 3.560E+010 0.880 34600.0 !\AUTHOR: !\REF:D.M. Matheu, W.H. Green, J.M. Grenda, Int. J. Chem. Kin. 2003 Volume 35, Issue 3, 2003, Pages: 95¡§C119 !______________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !______________________________________________________________________________ IC4H9<=>C3H6+CH3 1.0 1.0 1.0 !\AUTHOR: !\ FROM K. ZHANG ESTIMATED PLOG / 1.000E-001 3.150E+041 -9.50 33486. / !FIT FROM: 500-2000 K ERROR IN FIT: 34% PLOG / 1.000E+000 6.750E+044 -10.07 37209. / !FIT FROM: 500-2000 K ERROR IN FIT: 29% PLOG / 1.000E+001 7.790E+044 -9.70 39751. / !FIT FROM: 500-2000 K ERROR IN FIT: 19% PLOG / 1.000E+002 3.610E+039 -7.78 39583. / !FIT FROM: 500-2000 K ERROR IN FIT: 10% !______________________________________________________________________________ !\REACTIONCLASS: \R_RO2 \A \N \EA !______________________________________________________________________________ TC4H9+HO2<=>TC4H9O+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE TC4H9+CH3O2<=>TC4H9O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE TC4H9+NC3H7O2<=>TC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE TC4H9+SC4H9O2<=>TC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE TC4H9+PC4H9O2<=>TC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE TC4H9+IC3H7O2<=>TC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC4H9+HO2<=>IC4H9O+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC4H9+CH3O2<=>IC4H9O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC4H9+NC3H7O2<=>IC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC4H9+SC4H9O2<=>IC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC4H9+PC4H9O2<=>IC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC4H9+IC3H7O2<=>IC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !============================================================================== !\SUBSPECIES: \TC4H9O !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !______________________________________________________________________________ CH3COCH3+CH3<=>TC4H9O 1.500E+011 0.000 11900.0 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250-275, 2006 !______________________________________________________________________________ !\REACTIONCLASS: \R_O2 \A \N \EA !______________________________________________________________________________ TC4H9O+O2<=>IC4H8O+HO2 8.100E+011 0.000 4700.0 !\AUTHOR: !\REF:PITZ ESTIMATE !============================================================================== !\ENDSUBSPECIES: \TC4H9O !============================================================================== !============================================================================== !\SUBSPECIES: \IC4H9O !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ IC4H9O+H<=>IC3H7CHO+H2 1.990E+013 0.000 0.0 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 IC4H9O+O2<=>IC3H7CHO+HO2 1.930E+011 0.000 1660.0 !\AUTHOR: !\REF:!\ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). IC4H9O+O<=>IC3H7CHO+OH 6.000E+012 0.000 0.0 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 IC4H9O+OH<=>IC3H7CHO+H2O 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 IC4H9O+HO2<=>IC3H7CHO+H2O2 1.000E+012 0.000 0.0 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 IC4H9O+CH3<=>IC3H7CHO+CH4 2.400E+013 0.000 0.0 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !______________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !______________________________________________________________________________ IC3H7CHO+H<=>IC4H9O 1.000E+012 0.000 5860.0 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250-275, 2006 CH2O+IC3H7<=>IC4H9O 5.000E+010 0.000 2330.0 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250-275, 2006 !============================================================================== !\ENDSUBSPECIES: \IC4H9O !============================================================================== !============================================================================== !\SUBSPECIES: \IC3H7CHO\IC4H8O\SC4H7OH-I !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ TC3H6CHO+H<=>IC3H7CHO 2.000E+014 0.000 0.0 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES SC4H7OH-I<=>IC3H7CHO 8.59E+11 0.318 5.59E4 !\AUTHOR: !\REF: AUTOMERIZATION OF 1-PROPENOL (CH3CHCHOH) TO PROPANAL (C2H5CHO) IC3H7+HCO<=>IC3H7CHO 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG J. PHYS. CHEM. REF. DATA 17, 887 (1988) IC4H8O<=>IC3H7CHO 4.180E+013 0.000 52720.0 !\AUTHOR: !\REF: X 2.0 !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ IC3H7CHO+HO2<=>IC3H7CO+H2O2 3.000E+012 0.000 11920.0 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 IC3H7CHO+CH3<=>IC3H7CO+CH4 3.980E+012 0.000 8700.0 !\AUTHOR: !\REF:BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 IC3H7CHO+O<=>IC3H7CO+OH 7.180E+012 0.000 1389.0 !\AUTHOR: !\REF:SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. IC3H7CHO+O2<=>IC3H7CO+HO2 4.000E+013 0.000 37600.0 !\AUTHOR: !\REF:!\BALDWIN, R.R. ET AL. J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 IC3H7CHO+OH<=>IC3H7CO+H2O 2.690E+010 0.760 -340.0 !\AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. IC3H7CHO+H<=>IC3H7CO+H2 2.600E+012 0.000 2600.0 !\AUTHOR: !\REF: CURRAN ESTIMATE IC3H7CHO+OH<=>IC3H6CHO+H2O 3.120E+006 2.000 -298.0 !\AUTHOR: !\REF: CURRAN ESTIMATE IC3H7CHO+HO2<=>IC3H6CHO+H2O2 2.740E+004 2.550 15500.0 !\AUTHOR: !\REF: CURRAN ESTIMATE IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H 4.760E+004 2.550 16490.0 !\AUTHOR: !\REF: CURRAN ESTIMATE TC3H6CHO+H2<=>IC3H7CHO+H 2.160E+005 2.380 18990.0 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES IC3H7CHO+HO2<=>TC3H6CHO+H2O2 8.000E+010 0.000 11920.0 !\AUTHOR: !\REF:SYMP. INTL. COMB. PROC. 1979, 17, 525. IC3H7CHO+OH<=>TC3H6CHO+H2O 1.684E+012 0.000 -781.0 !\AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. IC4H8O+OH<=>IC3H6CHO+H2O 7.520E+004 2.490 -1474.1 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH IC4H8O+H<=>IC3H6CHO+H2 8.790E+004 2.680 2910.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH IC4H8O+HO2<=>IC3H6CHO+H2O2 2.450E-005 5.260 7475.1 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH IC4H8O+CH3O2<=>IC3H6CHO+CH3O2H 1.225E-005 5.260 7475.1 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH IC4H8O+CH3<=>IC3H6CHO+CH4 1.993E+001 3.370 7634.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH IC4H8O+O<=>IC3H6CHO+OH 1.450E+005 2.470 876.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH IC4H8O+O2<=>IC3H6CHO+HO2 1.500E+013 0.000 50150.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !============================================================================== !\SUBSPECIES: \TC3H6CHO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ IC3H5CHO+H<=>TC3H6CHO 1.300E+013 0.000 1200.0 !\AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250¡§C275. IC3H6CO+H<=>TC3H6CHO 1.300E+013 0.000 4800.0 !\AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250¡§C275. IC3H6CO+OH<=>IC3H7+CO2 1.730E+012 0.000 -1010.0 !\AUTHOR: !\REF:ANALOGY TO 1C4H8+OH IC3H6CO+OH<=>C3H6OH2-1+CO 2.000E+012 0.000 -1010.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \R_RH_ABSTRACTION \A \N \EA !______________________________________________________________________________ TC3H6CHO+HO2<=>IC3H7CHO+O2 3.675E+012 0.000 1310.0 !\AUTHOR: !\REF:!\LOHDI, Z.H.; WALKER, R.W.; J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A+HO2) (X 0.5) TC3H6CHO+CH3<=>IC3H5CHO+CH4 3.010E+012 -0.320 -131.0 !\AUTHOR: !\REF:CURRAN ESTIMATE TC3H6CHO+CH2O<=>IC3H7CHO+HCO 2.520E+008 1.900 18190.0 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 4.700E+002 3.300 19840.0 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !______________________________________________________________________________ !\REACTIONCLASS: \R_O2_RO2 \A \N \EA !______________________________________________________________________________ TC3H6CHO+O2<=>TC3H6O2CHO 1.990E+017 -2.100 0.0 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) TC3H6O2CHO<=>IC3H5O2HCHO 6.000E+011 0.000 29880.0 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) TC3H6O2CHO<=>TC3H6O2HCO 1.000E+011 0.000 25750.0 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) IC3H5CHO+HO2<=>IC3H5O2HCHO 2.230E+011 0.000 10600.0 !\AUTHOR: !\REF:SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 !______________________________________________________________________________ !\REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA !______________________________________________________________________________ TC3H6OCHO+OH<=>TC3H6CHO+HO2 2.018E+017 -1.200 21010.0 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+CH3 -->1-C4H8 TSANG 91 (PROPENE). TC3H6OCHO<=>CH3COCH3+HCO 3.980E+013 0.000 9700.0 !\AUTHOR: !\REF:CURRAN AND GAFFURI, 1995. !______________________________________________________________________________ !\REACTIONCLASS: \R_OH_TERMINATION \A \N \EA !______________________________________________________________________________ TC3H6CHO+OH<=>IC3H6OHCHO 5.000E+013 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C3H6OH2-1+HCO<=>IC3H6OHCHO 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:!\TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !============================================================================== !\SUBSPECIES: \IC3H5CHO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ IC3H5CHO+H<=>IC3H5CO+H2 714740.3558 2.35674 1577.16272 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X IC3H5CHO+O2<=>IC3H5CO+HO2 2.000E+013 0.000 40700.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) IC3H5CHO+O<=>IC3H5CO+OH 7.180E+012 0.000 1389.0 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X IC3H5CHO+OH<=>IC3H5CO+H2O 61329.9 2.65 -4586.4 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. IC3H5CHO+HO2<=>IC3H5CO+H2O2 1.1773E-4 4.91966 3684.27444 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. IC3H5CHO+CH3<=>IC3H5CO+CH4 1.24879 3.63386 4328.93484 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. IC3H5CHO+H<=>IC3H4CHO-A+H2 3.64E+05 2.455 4361.2 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 IC3H5CHO+O2<=>IC3H4CHO-A+HO2 5.96E+19 -1.67 46192.1 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 IC3H5CHO+OH<=>IC3H4CHO-A+H2O 4.46E+06 2.072 1050.8 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 IC3H5CHO+O<=>IC3H4CHO-A+OH 5.24E+11 0.7 5884 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 IC3H5CHO+HO2<=>IC3H4CHO-A+H2O2 3.07E-02 4.403 13547.2 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 IC3H5CHO+CH3<=>IC3H4CHO-A+CH4 2.21E+00 3.5 5675 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ IC3H5CO<=>C3H5-T+CO 1.278E+020 -1.890 34460.0 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X C3H4-A+HCO<=>IC3H4CHO-A 40209.73013 2.51815 8847.53569 !\AUTHOR: !\ REF: ANALOGY TO C3H4-A+CH3--->IC4H7 ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ IC3H7+CO<=>IC3H7CO 1.500E+011 0.000 4810.0 !\AUTHOR: !\REF:NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 C2H3CHO+CH3<=>IC3H6CHO 1.000E+011 0.000 7800.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !============================================================================== !\ENDSUBSPECIES: \IC3H5CHO !============================================================================== !============================================================================== !\ENDSUBSPECIES: \TC3H6CHO !============================================================================== !============================================================================== !\SUBSPECIES: \SC4H7OH-I !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R_CAT_ISO \A \N \EA !______________________________________________________________________________ SC4H7OH-I+HO2<=>IC3H7CHO+HO2 1.490E+05 1.67 6.810E+03 !\AUTHOR: !\ KETO-ENOL ISOMERIZATIONS SC4H7OH-I+HOCHO<=>IC3H7CHO+HOCHO 2.81E-02 3.286 -4509 !\AUTHOR: !\ KETO-ENOL ISOMERIZATIONS !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ SC4H7OH-I+H<=>IC4H6OH+H2 7.29E+05 2.455 4361.2 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION SC4H7OH-I+O<=>IC4H6OH+OH 1.05E+12 0.700 5884.0 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION SC4H7OH-I+OH<=>IC4H6OH+H2O 43950.16898 2.67841 -827.103 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION SC4H7OH-I+HO2<=>IC4H6OH+H2O2 2.92E-01 4.12 12802.0 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION SC4H7OH-I+CH3<=>IC4H6OH+CH4 4.420E+000 3.500 5675.0 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION SC4H7OH-I+CH3O<=>IC4H6OH+CH3OH 1.68E+11 0.000 2600.0 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION SC4H7OH-I+CH3O2<=>IC4H6OH+CH3O2H 1.928E+004 2.600 13910.0 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !______________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !______________________________________________________________________________ IC4H6OH+H=>CH3+C3H4-A+OH 40209.73013 2.51815 8847.53569 !\AUTHOR: !\ BUTENOL RADICAL DECOMPOSITION !============================================================================== !\ENDSUBSPECIES: \SC4H7OH-I !============================================================================== !============================================================================== !\ENDSUBSPECIES: \IC3H7CHO\IC4H8O !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA !______________________________________________________________________________ TC4H9+O2<=>IC4H8+HO2 8.370E-001 3.590 11960.0 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) IC4H9+O2<=>IC4H8+HO2 1.070E+000 3.710 9322.0 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !______________________________________________________________________________ !\REACTIONCLASS: \R_O2_RO2 \A \N \EA !______________________________________________________________________________ IC4H9+O2<=>IC4H9O2 6.6946E+13 -0.3 -187.2 !\AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 TC4H9+O2<=>TC4H9O2 6.6946E+13 -0.3 -187.2 !\AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 !______________________________________________________________________________ !\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA !______________________________________________________________________________ IC4H9O2<=>IC4H8+HO2 1.94E+08 1.27 29600.0 !\AUTHOR: !\ ALL USE DEAN'S DATA FIRST TWO 2011, SECOND TWO 2013 !______________________________________________________________________________ !\REACTIONCLASS: \RO2_QOOH \A \N \EA !______________________________________________________________________________ IC4H9O2<=>IC4H8O2H-I 9.82E+07 1.3 21500 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IC4H9O2<=>IC4H8O2H-T 2.31E+09 0.8 27100 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 TC4H9O2<=>TC4H8O2H-I 4.521E+009 1.2 33500.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_DECOMP \A \N \EA !______________________________________________________________________________ IC4H8O2H-I<=>CC4H8O+OH 4.470E+011 0.000 21900.0 !\AUTHOR: !\REF:GREEN 2003 IC4H8O2H-I=>OH+CH2O+C3H6 8.451E+015 -0.680 29170.0 !\AUTHOR: !\REF:GREEN 2003 !============================================================================== !\SUBSPECIES: \CC4H8O !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CC4H8O+OH=>CH2O+C3H5-A+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CC4H8O+H=>CH2O+C3H5-A+H2 3.510E+007 2.000 5000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CC4H8O+O=>CH2O+C3H5-A+OH 1.124E+014 0.000 5200.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CC4H8O+HO2=>CH2O+C3H5-A+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CC4H8O+CH3O2=>CH2O+C3H5-A+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CC4H8O+CH3=>CH2O+C3H5-A+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !============================================================================== !\ENDSUBSPECIES: \CC4H8O !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_O2 \A \N \EA !______________________________________________________________________________ IC4H8O2H-I+O2<=>IC4H8OOH-IO2 9.35316E+11 0.1 -1010.88 !\AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 IC4H8O2H-T+O2<=>IC4H8OOH-TO2 5.04482E+12 -0.1 -655.2 !\AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 TC4H8O2H-I+O2<=>TC4H8OOH-IO2 22844293817 0.5 -786.24 !\AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH_PRODUCTS \A \N \EA !______________________________________________________________________________ IC4H8OOH-IO2<=>IC4KETII+OH 5.000E+010 0.000 21400.0 !\AUTHOR: !\REF: GREEN 2003 IC4H8OOH-TO2<=>IC4KETIT+OH 4.000E+011 0.000 31500.0 !\AUTHOR: !\REF: GREEN 2003 IC4H8OOH-TO2<=>TIC4H7Q2-I 6.000E+011 0.000 34500.0 !\AUTHOR: !\REF: GREEN 2003 IC4H8OOH-IO2<=>IIC4H7Q2-I 3.750E+010 0.000 24400.0 !\AUTHOR: !\REF: GREEN 2003 IC4H8OOH-IO2<=>IIC4H7Q2-T 1.000E+011 0.000 29200.0 !\AUTHOR: !\REF: GREEN 2003 TC4H8OOH-IO2<=>TIC4H7Q2-I 9.820E+007 1.300 21500.0 !\AUTHOR: !\REF: GREEN 2003 IC4H8O2H-T<=>IC4H8O+OH 1.55E+012 0.000 13400.0 !\AUTHOR: !\REF: GREEN 2003 !______________________________________________________________________________ !\REACTIONCLASS: \POOH_DECOMP \A \N \EA !______________________________________________________________________________ AC3H5OOH+CH2O2H<=>IIC4H7Q2-I 8.500E+010 0.000 10600.0 !\AUTHOR: !\REF: CURRAN ESTIMATED IC4H7OOH+HO2<=>IIC4H7Q2-T 1.000E+011 0.000 7800.0 !\AUTHOR: !\REF: CURRAN ESTIMATED TIC4H7Q2-I<=>IC4H7OOH+HO2 1.600E+012 0.230 15200.0 !\AUTHOR: !\REF: GREEN 2003 !============================================================================== !\SUBSPECIES: \IC4KETII\IC4KETIT !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ IC4KETII=>CH2O+C2H5CO+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: CURRAN ESTIMATED !============================================================================== !\ENDSUBSPECIES: IC4KETII\IC4KETIT !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RO2_RO2 \A \N \EA !______________________________________________________________________________ IC4H9O2+CH3O2=>IC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: IC4H9O2+C2H5O2=>IC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: IC4H9O2+CH3CO3=>IC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: IC4H9O2+IC4H9O2=>O2+IC4H9O+IC4H9O 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: IC4H9O2+TC4H9O2=>IC4H9O+TC4H9O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: IC4H9O2+PC4H9O2=>IC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: IC4H9O2+SC4H9O2=>IC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: IC4H9O2+NC3H7O2=>IC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: IC4H9O2+IC3H7O2=>IC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: IC4H9O2+HO2=>IC4H9O+OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: TC4H9O2+CH3O2=>TC4H9O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: TC4H9O2+C2H5O2=>TC4H9O+C2H5O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: TC4H9O2+CH3CO3=>TC4H9O+CH3CO2+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: TC4H9O2+TC4H9O2=>O2+TC4H9O+TC4H9O 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: TC4H9O2+PC4H9O2=>TC4H9O+PC4H9O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: TC4H9O2+SC4H9O2=>TC4H9O+SC4H9O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: TC4H9O2+NC3H7O2=>TC4H9O+NC3H7O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: TC4H9O2+IC3H7O2=>TC4H9O+IC3H7O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: TC4H9O2+HO2=>TC4H9O+OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2_R \A \N \EA !______________________________________________________________________________ IC4H9O2+CH3<=>IC4H9O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC4H9O2+C2H5<=>IC4H9O+C2H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC4H9O2+IC3H7<=>IC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC4H9O2+NC3H7<=>IC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC4H9O2+PC4H9<=>IC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC4H9O2+SC4H9<=>IC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC4H9O2+IC4H9<=>IC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC4H9O2+TC4H9<=>IC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC4H9O2+C3H5-A<=>IC4H9O+C3H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC4H9O2+C4H71-3<=>IC4H9O+C4H71-O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC4H9O2+IC4H7<=>IC4H9O+IC4H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: TC4H9O2+CH3<=>TC4H9O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: TC4H9O2+C2H5<=>TC4H9O+C2H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: TC4H9O2+IC3H7<=>TC4H9O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: TC4H9O2+NC3H7<=>TC4H9O+NC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: TC4H9O2+PC4H9<=>TC4H9O+PC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: TC4H9O2+SC4H9<=>TC4H9O+SC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: TC4H9O2+IC4H9<=>TC4H9O+IC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: TC4H9O2+TC4H9<=>TC4H9O+TC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: TC4H9O2+C3H5-A<=>TC4H9O+C3H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: TC4H9O2+C4H71-3<=>TC4H9O+C4H71-O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: !============================================================================== !\SUBSPECIES: \IC4H9O2H !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ IC4H9O2H<=>IC4H9O+OH 1.500E+016 0.000 42500.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ IC4H9O2+HO2<=>IC4H9O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: IC4H9O2+H2O2<=>IC4H9O2H+HO2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE IC4H9O2+H2<=>IC4H9O2H+H 3.010E+013 0.000 26030.0 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 IC4H9O2+CH4<=>IC4H9O2H+CH3 1.130E+013 0.000 20460.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE IC4H9O2+CH3OH<=>IC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE IC4H9O2+CH2O<=>IC4H9O2H+HCO 1.300E+011 0.000 9000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE IC4H9O2+C2H6<=>IC4H9O2H+C2H5 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE IC4H9O2+C2H4<=>IC4H9O2H+C2H3 8.590E+000 3.754 27132.0 !\AUTHOR: !\REF:PITZ ESTIMATE: ANALOGY WITH C2H4+CH3O2 IC4H9O2+C2H5OH<=>IC4H9O2H+PC2H4OH 6.300E+012 0.000 19360.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE IC4H9O2+C2H5OH<=>IC4H9O2H+SC2H4OH 4.200E+012 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE IC4H9O2+CH3CHO<=>IC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 IC4H9O2+C3H8<=>IC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE IC4H9O2+C3H8<=>IC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE IC4H9O2+C2H3CHO<=>IC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 IC4H9O2+C2H5CHO<=>IC4H9O2H+C2H5CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 IC4H9O2+C3H6<=>IC4H9O2H+C3H5-A 5.350E-002 4.207 13288.1 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !============================================================================== !\SUBSPECIES: \TC4H9O2H !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ TC4H9O2H<=>TC4H9O+OH 5.950E+015 0.000 42540.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ TC4H9O2+CH4<=>TC4H9O2H+CH3 1.130E+013 0.000 20460.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE TC4H9O2+C2H6<=>TC4H9O2H+C2H5 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE TC4H9O2+C3H8<=>TC4H9O2H+IC3H7 2.000E+012 0.000 17000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE TC4H9O2+C3H8<=>TC4H9O2H+NC3H7 1.700E+013 0.000 20460.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE TC4H9O2+CH3OH<=>TC4H9O2H+CH2OH 6.300E+012 0.000 19360.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE TC4H9O2+C2H5OH<=>TC4H9O2H+PC2H4OH 6.300E+012 0.000 19360.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE TC4H9O2+C2H5OH<=>TC4H9O2H+SC2H4OH 4.200E+012 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE TC4H9O2+CH3CHO<=>TC4H9O2H+CH3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 TC4H9O2+C2H3CHO<=>TC4H9O2H+C2H3CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 TC4H9O2+C2H5CHO<=>TC4H9O2H+C2H5CO 2.800E+012 0.000 13600.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 TC4H9O2+HO2<=>TC4H9O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: TC4H9O2+H2O2<=>TC4H9O2H+HO2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE TC4H9O2+CH2O<=>TC4H9O2H+HCO 1.300E+011 0.000 9000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE TC4H9O2+C2H4<=>TC4H9O2H+C2H3 8.590E+000 3.754 27132.0 !\AUTHOR: !\REF:PITZ ESTIMATE TC4H9O2+H2<=>TC4H9O2H+H 3.010E+013 0.000 26030.0 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A 5.350E-002 4.207 13288.1 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !------------------------------------------------------------------------------ !\ENDSUBMECH: \IC4H10 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \IC4H8 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ IC4H8<=>IC4H7-I1+H 7.710E+069 -16.090 140000.0 ! AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION IC4H8<=>C3H5-T+CH3 1.42E+93 -22.79 133825. ! AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION PLOG/ 0.100 1.26E+94 -22.99 134024./ PLOG/ 1.0000 6.76E+93 -22.51 137933./ PLOG/ 3.5000 3.14E+90 -21.37 137866./ PLOG/ 10.0000 9.20E+85 -19.94 136498./ PLOG/ 35.0000 6.05E+78 -17.76 133437./ PLOG/ 100.0000 4.87E+71 -15.65 129919./ IC4H8<=>IC4H7+H 4.66E+92 -22.45 129059. ! AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION PLOG/ 0.100 7.51E+95 -23.38 129214./ PLOG/ 1.0000 3.59E+88 -20.99 127813./ PLOG/ 3.5000 2.96E+82 -19.12 125456./ PLOG/ 10.0000 2.13E+76 -17.27 122629./ PLOG/ 35.0000 1.13E+68 -14.82 118416./ PLOG/ 100.0000 4.73E+60 -12.66 114404./ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ IC4H8+OH<=>IC4H7+H2O 43950.16898 2.67841 -827.103 IC4H8+OH<=>IC4H7-I1+H2O 10930.0948 2.81477 1114.19989 !AUTHOR: !REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY ! MULTIPLY BY 2 FROM THE CALCULATION IC4H8+O2<=>IC4H7+HO2 3.12E+13 0.00E+00 37450 !AUTHOR: !REF: YASUNAGA, PROC. COMBUST INST., 2009, 32, 453-460. INCREASED BY 40% AT 800-1000 K. IC4H8+O2<=>IC4H7-I1+HO2 2.000E+013 0.000 62270.0 !AUTHOR: !REF: C-J CHEN AND J. W. BOZZELLI J. PHYS. CHEM. A, 2000, 104, 9715-9732. IC4H8+H<=>IC4H7+H2 7.29E+05 2.455 4361.2 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 IC4H8+H<=>IC4H7-I1+H2 8.621E+02 3.25 12166.98 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 IC4H8+O<=>IC4H7+OH 1.05E+12 0.700 5884.0 !AUTHOR: !REF: ANALOGY WITH C2H4 IC4H8+O<=>IC4H7-I1+OH 1.200E+011 0.700 8959.1 !AUTHOR: !REF: ANALOGY WITH C2H4 IC4H8+HO2<=>IC4H7+H2O2 2.92E-01 4.12 12802.0 !AUTHOR: !REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) IC4H8+HO2<=>IC4H7-I1+H2O2 97038.94079 2.54892 24733.17153 !AUTHOR: !REF: C3 NUIG CALCULATION J.MENDES IC4H8+CH3<=>IC4H7+CH4 3.2E+12 0.000 10000.0 !AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. IC4H8+CH3<=>IC4H7-I1+CH4 2.0E+12 0.000 15000.0 !AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. IC4H8+CH3O<=>IC4H7+CH3OH 1.68E+11 0.000 2600.0 !AUTHOR: !REF: ANALOGY TO C3H6+CH3O IC4H8+C3H5-A<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 IC4H8+C3H5-S<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 IC4H8+C3H5-T<=>IC4H7+C3H6 7.940E+011 0.000 20500.0 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 IC4H8+CH3O2<=>IC4H7+CH3O2H 1.54E-01 4.403 13547.2 !AUTHOR: !REF:ANALOGY TO C3H6+CH3O2 IC4H8+CH3CO3<=>IC4H7+CH3CO3H 1.54E-01 4.403 13547.2 !AUTHOR: !REF:ANALOGY TO C3H6+CH3O2 IC4H8+O2CHO<=>IC4H7+HO2CHO 1.928E+004 2.600 13910.0 !AUTHOR: !REF:ANALOGY WITH RH+RO2 --> R+RO2H IC4H9O2+IC4H8<=>IC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 !AUTHOR: !REF:WESTBROOK ESTIMATE TC4H9O2+IC4H8<=>TC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 !AUTHOR: !REF:WESTBROOK ESTIMATE PC4H9O2+IC4H8<=>PC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 !AUTHOR: !REF:WESTBROOK ESTIMATE SC4H9O2+IC4H8<=>SC4H9O2H+IC4H7 1.400E+012 0.000 14900.0 !AUTHOR: !REF:WESTBROOK ESTIMATE IC3H7O2+IC4H8<=>IC3H7O2H+IC4H7 1.400E+012 0.000 14900.0 !AUTHOR: !REF:WESTBROOK ESTIMATE NC3H7O2+IC4H8<=>NC3H7O2H+IC4H7 1.400E+012 0.000 14900.0 !AUTHOR: !REF:WESTBROOK ESTIMATE IC4H7O+IC4H8<=>IC4H7OH+IC4H7 2.700E+011 0.000 4000.0 !AUTHOR: !REF:PITZ ESTIMATE IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH 7.940E+011 0.000 20500.0 !AUTHOR: !REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RA_DECOMPOSITION \A \N \EA !______________________________________________________________________________ IC4H7<=>IC4H7-I1 1.300E+055 -14.530 73800.0 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 PLOG/ 0.1000 1.300E+055 -14.530 73800.0/ PLOG/ 1.0000 5.000E+051 -13.020 73300.0/ PLOG/ 10.0000 9.700E+048 -11.730 73700.0/ PLOG/ 100.0000 4.860E+044 -9.840 73400.0/ C3H4-A+CH3<=>IC4H7 40209.7 2.5 8847.5 !\AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !______________________________________________________________________________ !\REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA !______________________________________________________________________________ IC4H7+HO2<=>IC4H7O+OH 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0100 1.020E+013 -0.158 -1417.0/ PLOG/ 0.1000 4.980E+014 -0.642 -349.1/ PLOG/ 1.0000 7.770E+017 -1.520 2379.2/ PLOG/ 10.0000 2.930E+015 -0.684 3615.3/ PLOG/ 100.0000 1.640E+004 2.740 1144.4/ IC4H7+HO2<=>IC4H7OOH 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 1.440E+032 -6.010 6053.6/ IC4H7+HO2<=>IC3H5CHO+H2O 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ PLOG/ 1.0000 6.050E+005 1.390 595.1/ PLOG/ 10.0000 3.100E+005 1.590 2677.6/ PLOG/ 100.0000 5.070E-005 4.590 927.5/ IC4H7OOH<=>IC3H5CHO+H2O 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ IC4H7OOH<=>IC4H7O+OH 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 1.280E+027 -3.610 46333.1/ IC4H7O<=>C3H5-T+CH2O 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 7.260E+006 0.182 17815.5/ PLOG/ 0.0100 6.970E+016 -2.500 20878.7/ PLOG/ 0.1000 6.640E+023 -4.230 23565.0/ PLOG/ 1.0000 1.070E+026 -4.560 24622.9/ PLOG/ 10.0000 6.500E+029 -5.370 26645.0/ PLOG/ 100.0000 4.630E+031 -5.590 28915.3/ PLOG/ 1000.0000 8.520E+025 -3.610 27863.4/ IC4H7O<=>IC3H5OCH2 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 3.170E+020 -4.150 12121.3/ PLOG/ 0.0100 4.790E+024 -5.030 14606.1/ PLOG/ 0.1000 1.900E+026 -5.160 16124.4/ PLOG/ 1.0000 1.510E+028 -5.400 18165.4/ PLOG/ 10.0000 2.420E+028 -5.170 19691.2/ PLOG/ 100.0000 5.570E+024 -3.860 19395.2/ PLOG/ 1000.0000 1.350E+018 -1.730 17386.5/ IC4H7O<=>IC3H6CHO 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 5.250E-049 15.500 -15639.9/ PLOG/ 0.0100 1.460E-088 27.600 -35995.0/ PLOG/ 0.1000 4.440E-022 8.380 -3819.0/ PLOG/ 1.0000 6.230E+012 -1.440 10829.2/ PLOG/ 10.0000 3.480E+042 -9.910 25297.9/ PLOG/ 100.0000 1.880E+038 -8.160 25974.5/ PLOG/ 1000.0000 1.670E+021 -2.740 20337.7/ IC4H7O<=>IC3H5CHO+H 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 3.000E+015 -2.310 14667.9/ PLOG/ 0.0100 1.500E+022 -3.960 18283.0/ PLOG/ 0.1000 1.950E+023 -3.990 19143.3/ PLOG/ 1.0000 1.150E+025 -4.240 20311.2/ PLOG/ 10.0000 1.760E+028 -4.890 22765.2/ PLOG/ 100.0000 1.410E+027 -4.280 23770.6/ PLOG/ 1000.0000 2.570E+020 -2.060 22040.1/ IC4H7O<=>C3H6+HCO 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 6.620E+016 -2.840 13197.0/ PLOG/ 0.0100 1.260E+020 -3.530 15469.2/ PLOG/ 0.1000 2.130E+021 -3.640 16584.5/ PLOG/ 1.0000 1.070E+024 -4.160 18985.0/ PLOG/ 10.0000 8.420E+025 -4.400 22382.6/ PLOG/ 100.0000 1.860E+021 -2.730 23658.8/ PLOG/ 1000.0000 4.750E+008 1.140 20922.5/ IC3H5OCH2<=>C3H5-T+CH2O 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 3.300E+009 -0.638 19747.8/ PLOG/ 0.0100 3.360E+021 -3.900 23945.2/ PLOG/ 0.1000 2.910E+029 -5.900 27249.7/ PLOG/ 1.0000 1.830E+034 -6.940 30690.4/ PLOG/ 10.0000 9.720E+033 -6.500 33002.5/ PLOG/ 100.0000 2.680E+027 -4.260 33305.6/ PLOG/ 1000.0000 8.810E+014 -0.326 31553.1/ IC3H5OCH2<=>IC3H6CHO 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 8.010E-092 27.800 -37321.2/ PLOG/ 0.0100 7.780E-011 3.700 -2766.9/ PLOG/ 0.1000 5.110E+015 -2.760 15937.6/ PLOG/ 1.0000 4.480E+025 -5.200 21532.2/ PLOG/ 10.0000 3.970E+034 -7.410 28116.9/ PLOG/ 100.0000 5.620E+022 -3.560 25806.7/ PLOG/ 1000.0000 2.510E+020 -2.630 29288.4/ IC3H5OCH2<=>IC3H5CHO+H 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 4.930E+024 -5.050 20108.4/ PLOG/ 0.0100 2.140E+028 -5.800 22219.4/ PLOG/ 0.1000 1.930E+032 -6.640 25108.2/ PLOG/ 1.0000 8.600E+034 -7.110 28209.1/ PLOG/ 10.0000 2.170E+034 -6.640 30647.6/ PLOG/ 100.0000 4.170E+028 -4.710 31231.9/ PLOG/ 1000.0000 3.980E+018 -1.620 30129.8/ IC3H5OCH2<=>C3H6+HCO 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 8.230E+026 -5.840 19356.9/ PLOG/ 0.0100 1.320E+029 -6.210 21293.6/ PLOG/ 0.1000 3.470E+032 -6.960 24197.3/ PLOG/ 1.0000 1.440E+036 -7.760 28007.8/ PLOG/ 10.0000 9.720E+037 -8.020 32394.6/ PLOG/ 100.0000 2.430E+031 -5.810 34295.8/ PLOG/ 1000.0000 3.730E+014 -0.726 32008.3/ IC3H6CHO<=>C3H5-T+CH2O 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 6.890E-069 21.500 2638.0/ PLOG/ 0.0100 5.340E-033 11.100 16749.1/ PLOG/ 0.1000 6.110E+026 -6.010 44116.7/ PLOG/ 1.0000 8.040E+035 -8.310 46919.7/ PLOG/ 10.0000 5.520E+040 -9.190 50508.7/ PLOG/ 100.0000 5.850E+035 -7.180 52038.4/ PLOG/ 1000.0000 1.930E+019 -1.940 48440.0/ IC3H6CHO<=>IC3H5CHO+H 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 1.610E+010 -1.240 32371.3/ PLOG/ 0.0100 5.840E+015 -2.610 32878.4/ PLOG/ 0.1000 3.640E+023 -4.600 34275.3/ PLOG/ 1.0000 7.580E+031 -6.630 37895.4/ PLOG/ 10.0000 2.860E+032 -6.300 39990.7/ PLOG/ 100.0000 1.570E+023 -3.140 38011.7/ PLOG/ 1000.0000 4.520E+012 0.214 34570.5/ IC3H6CHO<=>C3H6+HCO 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 2.900E+032 -7.240 25687.5/ PLOG/ 0.0100 5.300E+033 -7.280 27100.6/ PLOG/ 0.1000 2.000E+035 -7.410 29027.3/ PLOG/ 1.0000 1.010E+034 -6.700 30018.1/ PLOG/ 10.0000 9.760E+027 -4.630 28923.9/ PLOG/ 100.0000 2.110E+019 -1.850 26239.8/ PLOG/ 1000.0000 1.590E+013 0.063 24086.3/ C3H5-T+CH2O<=>IC3H5CHO+H 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 2.600E+004 2.260 1510.3/ PLOG/ 0.0100 5.130E+004 2.170 1675.5/ PLOG/ 0.1000 3.990E+005 1.910 2218.3/ PLOG/ 1.0000 1.750E+007 1.450 3428.0/ PLOG/ 10.0000 1.350E+009 0.933 5173.0/ PLOG/ 100.0000 2.240E+011 0.357 8001.3/ PLOG/ 1000.0000 6.010E+005 2.090 7895.6/ C3H5-T+CH2O<=>C3H6+HCO 1.000E+011 0.000 0.0 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG/ 0.0010 1.110E+007 1.090 1807.2/ PLOG/ 0.0100 2.470E+007 0.993 1994.9/ PLOG/ 0.1000 2.470E+008 0.704 2596.2/ PLOG/ 1.0000 1.420E+010 0.209 3934.2/ PLOG/ 10.0000 3.450E+013 -0.726 6944.3/ PLOG/ 100.0000 3.310E+014 -0.866 10965.7/ PLOG/ 1000.0000 1.650E+001 3.170 9399.8/ !______________________________________________________________________________ !\REACTIONCLASS: \R_CH3O2_PRODUCTS \A \N \EA !______________________________________________________________________________ IC4H7+CH3O2<=>IC4H7O+CH3O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 PLOG/ 0.0100 3.330E+012 -0.158 -1417.0/ PLOG/ 0.1000 1.660E+014 -0.642 -349.1/ PLOG/ 1.0000 2.595E+017 -1.520 2379.2/ PLOG/ 10.0000 9.780E+014 -0.684 3615.3/ PLOG/ 100.0000 5.470E+003 2.740 1144.4/ IC4H7+CH3O2<=>IC4H7OOCH3 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ PLOG/ 100.0000 3.400E+029 -5.280 4539.8/ IC4H7OOCH3<=>IC4H7O+CH3O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ PLOG/ 100.0000 2.560E+027 -3.610 46333.1/ !______________________________________________________________________________ !\REACTIONCLASS: \R_IC4H7O2_PRODUCCTS \A \N \EA !______________________________________________________________________________ IC4H7O2+IC4H7<=>IC4H7O+IC4H7O 1.000E+011 0.000 0.0 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 PLOG/ 0.0100 2.55E+12 -0.158 -1417.0/ PLOG/ 0.1000 1.25E+14 -0.642 -349.1/ PLOG/ 1.0000 1.94E+17 -1.520 2379.2/ PLOG/ 10.0000 7.33E+14 -0.684 3615.3/ PLOG/ 100.0000 4.10E+03 2.740 1144.4/ IC4H7O2+IC4H7<=>IC4H7OOIC4H7 1.000E+011 0.000 0.0 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 PLOG/ 0.0100 4.78E+30 -7.230 1336.2/ PLOG/ 0.1000 1.58E+42 -10.300 5568.9/ PLOG/ 1.0000 2.58E+44 -10.600 7851.5/ PLOG/ 10.0000 6.98E+36 -7.920 6497.9/ PLOG/ 100.0000 3.60E+31 -6.010 6053.6/ IC4H7OOIC4H7<=>IC4H7O+IC4H7O 1.000E+011 0.000 0.0 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 PLOG/ 0.0100 3.73E+57 -13.900 54266.9/ PLOG/ 0.1000 4.50E+53 -12.400 54193.8/ PLOG/ 1.0000 8.40E+45 -9.810 52468.5/ PLOG/ 10.0000 5.98E+35 -6.540 49429.0/ PLOG/ 100.0000 3.20E+26 -3.610 46333.1/ !______________________________________________________________________________ !\REACTIONCLASS: \R_RO2 \A \N \EA !______________________________________________________________________________ IC4H7+NC3H7O2<=>IC4H7O+NC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC4H7+PC4H9O2<=>IC4H7O+PC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC4H7+SC4H9O2<=>IC4H7O+SC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC4H7+IC3H7O2<=>IC4H7O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE IC4H7+TC4H9O2<=>IC4H7O+TC4H9O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA !______________________________________________________________________________ IC4H7+IC4H7<=>C3H4-A+AC5H10 9.550E+040 -9.300 12470.0 !\AUTHOR: \REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4750-4761 PLOG/ 1.0000 4.10E+40 -9.300 12470.0/ PLOG/ 4.0000 3.41E+32 -6.800 9180.0/ PLOG/ 10.0000 1.26E+28 -5.500 7410.0/ IC4H7+IC4H7<=>H15DE25DM 1.000E+011 0.000 0.0 !AUTHOR: ! ANALOGY FROM PROPENE, DEVIDED BY 2.3 PLOG/ 0.039 3.27E+64 -15.935 20230/ PLOG/ 0.078 7.50E+59 -14.49 18600/ PLOG/ 0.156 1.14E+55 -12.995 16700/ H15DE25DM+H<=>H15DE25DM-S+H2 1.42E+06 2.315165407 2075.955844 !\AUTHOR: !\REF: H15DE25DM+O2<=>H15DE25DM-S+HO2 4.000E+014 0.000 38890.0 !\AUTHOR: !\REF: H15DE25DM+O<=>H15DE25DM-S+OH 1.59243E+11 0.7 1.30E+01 !\AUTHOR: !\REF: H15DE25DM+OH<=>H15DE25DM-S+H2O 8.95E+04 2.636965672 -6.0 !\AUTHOR: !\REF: H15DE25DM+HO2<=>H15DE25DM-S+H2O2 1.00E+00 3.887366896 9386.357213 !\AUTHOR: !\REF: H15DE25DM+CH3<=>H15DE25DM-S+CH4 1.00E+00 3.649020008 3374.05195 !\AUTHOR: !\REF: H15DE25DM+H<=>H15DE25DM-A+H2 7.29E+05 2.455 4361.2 !\AUTHOR: !\REF: H15DE25DM+O2<=>H15DE25DM-A+HO2 1.86E+9 1.301 40939 !\AUTHOR: !\REF: H15DE25DM+O<=>H15DE25DM-A+OH 1.05E+12 0.700 5884.0 !\AUTHOR: !\REF: H15DE25DM+OH<=>H15DE25DM-A+H2O 2.53E+05 2.46 729.44 !\AUTHOR: !\REF: H15DE25DM+HO2<=>H15DE25DM-A+H2O2 2.92E-01 4.12 12802.0 !\AUTHOR: !\REF: H15DE25DM+CH3<=>H15DE25DM-A+CH4 4.420E+000 3.500 5675.0 !\AUTHOR: !\REF: C3H5-T+B13DE2M<=>H15DE25DM-S 7.07E+03 2.48 6130 !\AUTHOR: !\REF:C ZHOU ESTIMATEDG C3H4-A+AC5H9-D<=>H15DE25DM-A 2.84E+04 2.5 8847.5 !\AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY H15DE25DM-S+HO2<=>H15DE25DM-SO+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: IC3H5CHO+IC4H7<=>H15DE25DM-SO 2.5E+010 0.00 6329.74 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275 C3H5-T+IC4H7CHO<=>H15DE25DM-SO 2.5E+010 0.00 15526.42 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275 IC4H7CHO+OH=>CH2CHO+C3H4-A+H2O 5.064E+07 2.46 729.44 !\AUTHOR: !\REF: H15DE25DM-A+HO2<=>H15DE25DM-AO+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: THE SAME AS ALLYL+HO2 H15DE2M-T+CH2O<=>H15DE25DM-AO 2.5E+010 0.00 4786.58 !\AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250 IC4H7+C3H4-A<=>H15DE2M-T 8.8E+03 2.48 6130.0 !\AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250 !______________________________________________________________________________ !\REACTIONCLASS: \RS_R_PRODUCTS \A \N \EA !______________________________________________________________________________ IC4H7-I1+H<=>C3H4-A+CH4 3.333E+012 0.000 0.0 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). IC4H7-I1+H<=>C3H4-P+CH4 3.340E+012 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 IC4H7-I1+O<=>C3H6+HCO 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 IC4H7-I1+OH=>C3H6+HCO+H 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 IC4H7-I1+HO2=>C3H6+HCO+OH 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 IC4H7-I1+HCO<=>IC4H8+CO 9.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 IC4H7-I1+CH3<=>C3H4-P+C2H6 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !______________________________________________________________________________ !\REACTIONCLASS: \RS_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ IC4H7-I1+O2<=>CH3COCH3+HCO 3.100E+031 -5.944 5748.4 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN IC4H7-I1+O2<=>TC3H6CHO+O 5.380E+018 -2.140 5142.9 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN IC4H7-I1+O2<=>IC3H5CHO+OH 2.700E+019 -2.140 5142.9 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !______________________________________________________________________________ !\REACTIONCLASS: \RA_O2 \A \N \EA !______________________________________________________________________________ IC4H7+O2<=>IC4H7O2 1.09E+010 0.56725 2290 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. IC4H7+O<=>IC3H5CHO+H 6.030E+013 0.000 0.0!\AUTHOR: !\REF: CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RAO2_ISOMERISATION \A \N \EA !______________________________________________________________________________ IC4H7O2<=>IC4H6OOH-I 1.41E+005 1.83586 19820 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. IC4H7O2<=>CCYCCOOC-T1 1.19E+008 0.80412 28020 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. IC4H7O2<=>C2CYCOOC-I1 1.07E+008 0.89161 29720 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !______________________________________________________________________________ !\REACTIONCLASS: \RAO2_DECOMPOSITION \A \N \EA !______________________________________________________________________________ IC4H7O2<=>IC4H7O+O 1.82E+014 0.0 60620 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. IC4H7O2<=>IC3H5CHO+OH 1.52E+009 1.02524 39460 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !______________________________________________________________________________ !\REACTIONCLASS: \RAO2_ISOMERISATION_PRODUCTS_DECOMP \A \N \EA !______________________________________________________________________________ IC4H6OOH-I<=>CVCYCCOC+OH 6.82E+012 -0.34545 42140 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. IC4H6OOH-I<=>C3H4-A+CH2O2H 1.18E+012 0.91203 51390 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. IC4H6OOH-I<=>IC3H5CHO+OH 2.42E+009 0.87390 54090 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. CCYCCOOC-T1<=>CCYC2OCO 4.56E+011 0.92729 17470 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. CCYCCOOC-T1<=>CCYCCOOC-I2 3.56E+013 0.0 38820 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. CCYCCOOC-I2<=>CHOIC3H6O 3.19E+014 0.0 3000 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. C2CYCOOC-I1<=>IC3H5OOCH2 4.41E+013 -0.22618 18500 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. IC3H5OOCH2<=>CH3COCH2+CH2O 1.41E+010 0.0 1000 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. CHOIC3H6O<=>CH3CHCHO+CH2O 4.30E+012 0.0 9780 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. CCYC2OCO<=>CCYCCO-T1+CH2O 1.74E+013 0.0 18150 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. C2CYCOOC-I1<=>CCYC2OCO 1.21E+013 0.10180 20320 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !______________________________________________________________________________ !\REACTIONCLASS: \RAO2_RAO2 \A \N \EA !______________________________________________________________________________ IC4H7O2+IC4H7O2=>IC4H7O+IC4H7O+O2 1.40E+16 -1.61 1860.0 !\AUTHOR: !\REF: ALKANES ESTIMATED ! IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2 IC4H7O2+IC4H8<=>IC4H7+IC4H7OOH 1.46E-01 4.12 12802.0 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ IC4H8+H<=>IC4H9 1.000E+000 1.000 0.0 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG/ 0.0013 7.990E+081 -23.161 22239.0/ PLOG/ 0.0400 4.240E+068 -18.427 19665.0/ PLOG/ 1.0000 1.040E+049 -11.500 15359.0/ PLOG/ 10.0000 6.200E+041 -8.892 14637.0/ !PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ DUP IC4H8+H<=>IC4H9 1.000E+000 1.000 0.0 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG/ 0.0013 1.850E+026 -5.830 3865.8/ PLOG/ 0.0400 2.820E+030 -6.490 5470.8/ PLOG/ 1.0000 3.780E+028 -5.570 5625.1/ PLOG/ 10.0000 1.460E+025 -4.280 5247.8/ PLOG/ 100.0000 4.220E+027 -4.390 9345.8/ !REF: REFIT TO ONE PARAMETER TO AVOID PROBLEMS WITH NEGATIVE K DUP IC4H8+H<=>TC4H9 1.000E+000 1.000 1.0 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG/ 0.0013 1.350E+044 -10.680 8196.4/ PLOG/ 0.0400 2.110E+057 -14.230 15147.0/ PLOG/ 1.0000 3.260E+061 -14.940 20161.0/ PLOG/ 10.0000 5.300E+056 -13.120 20667.0/ PLOG/ 100.0000 1.110E+050 -10.800 20202.0/ DUP IC4H8+H<=>TC4H9 1.000E+000 1.000 1.0 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG/ 0.0013 2.170E+130 -32.580 136140.0/ PLOG/ 0.0400 2.250E+029 -5.840 4241.9/ PLOG/ 1.0000 1.060E+030 -5.630 5613.4/ PLOG/ 10.0000 6.110E+026 -4.440 5182.3/ PLOG/ 100.0000 2.730E+023 -3.260 4597.0/ DUP !DIVIDED BY 3 TO HAVE BETTER PREDICTION OF PROPENE IN FR IC4H8+H<=>C3H6+CH3 1.000E+000 1.000 1.0 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG/ 0.0013 5.13E+08 1.350 2542.0/ PLOG/ 0.0400 2.63E+10 0.870 3599.6/ PLOG/ 1.0000 8.90E+11 0.470 5431.1/ PLOG/ 10.0000 3.08E+22 -2.600 12898.0/ PLOG/ 100.0000 4.40E+22 -2.420 16500.0/ DUP IC4H8+H<=>C3H6+CH3 1.000E+000 1.000 1.0 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG/ 0.0013 7.70E+02 1.350 2542.0/ PLOG/ 0.0400 3.94E+04 0.870 3599.6/ PLOG/ 1.0000 1.34E+06 0.470 5431.1/ PLOG/ 10.0000 4.13E+04 2.520 3679.1/ PLOG/ 100.0000 8.37E+02 2.910 3980.9/ DUP !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA !______________________________________________________________________________ IC4H8+HO2<=>TC4H9O2 1.04E-01 3.45 4338.0 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) IC4H8+HO2<=>IC4H8O2H-T 1.64E4 2.43 8300 !\AUTHOR: !\ REF: VILLANO, S, M.; CARSTENSEN, H-H.; DEAN, A. M. J. PHYS. CHEM. A., 2013, 117, 6458. IC4H8+HO2<=>TC4H8O2H-I 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) PLOG/ 0.013 6.67E+14 -2.14 14188/ PLOG/ 0.9869 6.25E+06 0.64 9073 / PLOG/ 9.869 7.96E+06 0.82 8771 / PLOG/ 98.69 2.05E+13 -0.82 12919/ IC4H8+HO2<=>IC4H8O+OH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) PLOG/ 0.013 1.18E+04 2.29 11321/ PLOG/ 0.9869 5.30E+04 2.10 11797/ PLOG/ 9.869 1.47E+09 0.83 14808/ PLOG/ 98.69 1.96E+17 -1.45 21195/ TC4H8O2H-I<=>IC4H8O+OH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) PLOG/ 0.013 5.23E+17 -2.97 8215/ PLOG/ 0.9869 4.39E+22 -3.90 11424/ PLOG/ 9.869 4.00E+25 -4.50 13952/ PLOG/ 98.69 1.21E+27 -4.66 16324/ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !______________________________________________________________________________ IC4H8+O<=>IC3H7+HCO 7.450E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 IC4H8+O=>CH2CO+CH3+CH3 3.050E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 IC4H8+O=>IC3H6CO+H+H 3.050E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !______________________________________________________________________________ IC4H8+OH<=>IC4H7OH+H 2.290E+013 0.070 10580.0 !AUTHOR: ! ANALOGY TO C3H6+OH PLOG/ 0.0013 2.670E+013 0.050 10611.0/ PLOG/ 0.0100 2.750E+013 0.050 10623.0/ PLOG/ 0.0130 2.870E+013 0.040 10634.0/ PLOG/ 0.0250 1.590E+014 -0.160 11125.0/ PLOG/ 0.1000 3.100E+014 -0.220 11407.0/ PLOG/ 0.1315 3.780E+014 -0.240 11458.0/ PLOG/ 1.0000 9.150E+007 1.420 10087.0/ PLOG/ 10.0000 3.660E+005 2.140 10410.0/ PLOG/ 100.0000 8.190E+002 2.840 10481.0/ IC4H8+OH<=>SC3H5OH+CH3 1.290E+006 1.650 1233.0 !AUTHOR: ! ANALOGY TO C3H6+OH PLOG/ 0.0013 5.16E+05 1.650 1233.0/ PLOG/ 0.0100 7.28E+03 2.100 1162.0/ PLOG/ 0.0130 8.16E+02 2.480 1128.0/ PLOG/ 0.0250 1.15E+02 2.800 1152.0/ PLOG/ 0.1000 5.60E+00 3.210 1208.0/ PLOG/ 0.1315 3.08E+00 3.290 1216.0/ PLOG/ 1.0000 4.52E+03 2.500 3238.0/ PLOG/ 10.0000 9.64E+18 -1.740 13107.0/ PLOG/ 100.0000 1.32E-01 3.700 3665.0/ IC4H8+OH<=>IC3H5OH+CH3 1.290E+006 1.650 1233.0 !AUTHOR: ! ANALOGY TO C3H6+OH PLOG/ 0.0013 2.06E+06 1.650 1233.0/ PLOG/ 0.0100 2.91E+04 2.100 1162.0/ PLOG/ 0.0130 3.26E+03 2.480 1128.0/ PLOG/ 0.0250 4.61E+02 2.800 1152.0/ PLOG/ 0.1000 2.24E+01 3.210 1208.0/ PLOG/ 0.1315 1.23E+01 3.290 1216.0/ PLOG/ 1.0000 1.81E+04 2.500 3238.0/ PLOG/ 10.0000 3.86E+19 -1.740 13107.0/ PLOG/ 100.0000 5.28E-01 3.700 3665.0/ IC4H8+OH<=>SC4H7OH-I+H 2.870E+000 2.920 625.0 !AUTHOR: ! ANALOGY TO C3H6+OH PLOG/ 0.0013 2.870E+000 2.920 625.0/ PLOG/ 0.0100 4.840E-001 2.980 704.0/ PLOG/ 0.0130 3.130E-001 3.040 721.0/ PLOG/ 0.0250 9.330E-003 3.620 677.0/ PLOG/ 0.1000 4.640E-005 4.480 687.0/ PLOG/ 0.1315 2.710E-005 4.560 707.0/ PLOG/ 1.0000 7.650E-007 5.050 874.0/ PLOG/ 10.0000 2.640E+015 -0.800 12728.0/ PLOG/ 100.0000 4.870E-004 4.320 4020.0/ IC4H8+OH<=>CH3COCH3+CH3 6.930E+005 1.490 -536.0 !AUTHOR: ! ANALOGY TO C3H6+OH PLOG/ 0.0013 6.930E+005 1.490 -536.0/ PLOG/ 0.0100 5.940E+003 2.010 -560.0/ PLOG/ 0.0130 1.100E+003 2.220 -680.0/ PLOG/ 0.0250 1.070E+002 2.500 -759.0/ PLOG/ 0.1000 7.830E-001 3.100 -919.0/ PLOG/ 0.1315 3.070E-001 3.220 -946.0/ PLOG/ 1.0000 3.160E-004 4.050 -1144.0/ PLOG/ 10.0000 7.590E-006 4.490 -680.0/ PLOG/ 100.0000 5.450E-005 4.220 1141.0/ IC4H8+OH<=>IC4H8OH-IT 5.100E+054 -20.700 32402.0 !AUTHOR: ! ANALOGY TO C3H6+OH PLOG/ 0.0013 2.300E+078 -20.700 32402.0/ PLOG/ 0.0100 2.740E+077 -20.000 33874.0/ PLOG/ 0.0130 1.070E+076 -19.580 32874.0/ PLOG/ 0.0250 3.680E+073 -18.790 31361.0/ PLOG/ 0.1000 1.040E+068 -17.010 27909.0/ PLOG/ 0.1315 7.230E+066 -16.640 27162.0/ PLOG/ 1.0000 1.950E+059 -14.170 23079.0/ PLOG/ 10.0000 7.580E+053 -12.230 22976.0/ PLOG/ 100.0000 1.430E+048 -10.230 23772.0/ DUP IC4H8+OH<=>IC4H8OH-IT 1.420E+036 -15.840 11594.0 !AUTHOR: ! ANALOGY TO C3H6+OH PLOG/ 0.0013 6.410E+059 -15.840 11594.0/ PLOG/ 0.0100 7.280E+059 -15.510 12898.0/ PLOG/ 0.0130 2.790E+059 -15.340 12913.0/ PLOG/ 0.0250 2.650E+058 -14.930 12936.0/ PLOG/ 0.1000 1.350E+056 -14.040 12945.0/ PLOG/ 0.1315 3.980E+055 -13.850 12887.0/ PLOG/ 1.0000 1.550E+050 -12.040 11493.0/ PLOG/ 10.0000 6.410E+041 -9.350 8921.0/ PLOG/ 100.0000 2.300E+032 -6.310 6088.0/ DUP IC4H8+OH<=>IC4H8OH-TI 5.100E+054 -20.700 32402.0 !AUTHOR: ! ANALOGY TO C3H6+OH PLOG/ 0.0013 2.140E+059 -15.840 11594.0/ PLOG/ 0.0100 2.430E+059 -15.510 12898.0/ PLOG/ 0.0130 9.300E+058 -15.340 12913.0/ PLOG/ 0.0250 8.830E+057 -14.930 12936.0/ PLOG/ 0.1000 4.500E+055 -14.040 12945.0/ PLOG/ 0.1315 1.330E+055 -13.850 12887.0/ PLOG/ 1.0000 5.180E+049 -12.040 11493.0/ PLOG/ 10.0000 2.140E+041 -9.350 8921.0/ PLOG/ 100.0000 7.650E+031 -6.310 6088.0/ DUP IC4H8+OH<=>IC4H8OH-TI 1.420E+036 -15.840 11594.0 !AUTHOR: ! ANALOGY TO C3H6+OH PLOG/ 0.0013 7.680E+077 -20.700 32402.0/ PLOG/ 0.0100 9.130E+076 -20.000 33874.0/ PLOG/ 0.0130 3.550E+075 -19.580 32874.0/ PLOG/ 0.0250 1.230E+073 -18.790 31361.0/ PLOG/ 0.1000 3.450E+067 -17.010 27909.0/ PLOG/ 0.1315 2.410E+066 -16.640 27162.0/ PLOG/ 1.0000 6.500E+058 -14.170 23079.0/ PLOG/ 10.0000 2.530E+053 -12.230 22976.0/ PLOG/ 100.0000 4.780E+047 -10.230 23772.0/ DUP !______________________________________________________________________________ !\REACTIONCLASS: \ROH_O2 \A \N \EA !______________________________________________________________________________ IC4H8OH-IT+O2<=>TQJC4H8OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.05E+114 -33.81 24741/ PLOG/ 0.01 2.13E+114 -33.44 26448/ PLOG/ 0.1 1.62E+110 -31.75 26612/ PLOG/ 1 6.00E+101 -28.79 25197/ PLOG/ 10 5.36E+89 -24.76 22402/ PLOG/ 40 1.55E+81 -21.95 20197/ PLOG/ 100 1.51E+75 -20 18578/ PLOG/ 200 3.16E+70 -18.48 17287/ IC4H8OH-IT+O2<=>IC4H7OH+HO2 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.21E+26 -5.09 5755/ PLOG/ 0.01 1.41E+31 -6.55 8781/ PLOG/ 0.1 5.08E+34 -7.53 11702/ PLOG/ 1 1.67E+34 -7.27 13418/ PLOG/ 10 2.82E+28 -5.41 13318/ PLOG/ 40 2.50E+22 -3.52 12314/ PLOG/ 100 2.82E+17 -1.99 11286/ PLOG/ 200 1.93E+13 -0.71 10340/ DUP IC4H8OH-IT+O2<=>IC4H7OH+HO2 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 2.45E+21 -4.19 6837/ PLOG/ 0.01 1.40E+30 -6.75 11554/ PLOG/ 0.1 9.11E+39 -9.56 17834/ PLOG/ 1 5.16E+42 -10.17 22412/ PLOG/ 10 6.07E+32 -6.94 22738/ PLOG/ 40 3.88E+20 -3.14 20677/ PLOG/ 100 3.32E+10 -0.03 18552/ PLOG/ 200 1.22E+02 2.57 16623/ DUP IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.26E+25 -4.69 5755/ PLOG/ 0.01 1.44E+30 -6.15 8785/ PLOG/ 0.1 4.78E+33 -7.11 11695/ PLOG/ 1 1.40E+33 -6.84 13395/ PLOG/ 10 2.12E+27 -4.96 13277/ PLOG/ 40 1.78E+21 -3.07 12265/ PLOG/ 100 1.97E+16 -1.53 11234/ PLOG/ 200 1.32E+12 -0.25 10285/ DUP IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 3.22E+23 -4.69 5341/ PLOG/ 0.01 4.80E+28 -6.18 8461/ PLOG/ 0.1 1.71E+32 -7.16 11410/ PLOG/ 1 1.53E+32 -7.02 13378/ PLOG/ 10 5.55E+29 -6.14 15100/ PLOG/ 40 1.72E+26 -4.97 15849/ PLOG/ 100 4.46E+21 -3.51 15644/ PLOG/ 200 5.06E+16 -1.96 14979/ DUP IC4H8OH-IT+O2<=>TQC4H8OI 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 6.36E+104 -33.74 22390/ PLOG/ 0.01 7.96E+103 -33.01 22966/ PLOG/ 0.1 6.99E+96 -30.48 20584/ PLOG/ 1 1.04E+88 -27.47 16629/ PLOG/ 10 3.13E+96 -29.62 20346/ PLOG/ 40 2.79E+105 -32.04 24971/ PLOG/ 100 4.64E+109 -33.12 27657/ PLOG/ 200 2.06E+111 -33.48 29197/ IC4H8OH-IT+O2=>CH3COCH3+CH2O+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 3.03E+37 -8.35 6940/ PLOG/ 0.01 1.07E+42 -9.64 9965/ PLOG/ 0.1 9.22E+43 -10.12 12427/ PLOG/ 1 1.14E+42 -9.42 13806/ PLOG/ 10 1.80E+38 -8.13 15131/ PLOG/ 40 1.61E+34 -6.8 15691/ PLOG/ 100 7.00E+29 -5.41 15552/ PLOG/ 200 3.74E+25 -4.06 15118/ IC4H8OH-IT+O2<=>QC4H7OHP 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.18E+118 -37.6 26229 / PLOG/ 0.01 1.91E+131 -40.73 34079/ PLOG/ 0.1 5.81E+138 -42.17 40750/ PLOG/ 1 5.05E+134 -40.19 43580/ PLOG/ 10 2.07E+117 -34.26 41516/ PLOG/ 40 1.71E+101 -29.04 38094/ PLOG/ 100 1.25E+89 -25.15 35203/ PLOG/ 200 2.98E+79 -22.09 32802/ IC4H8OH-IT+O2<=>CCY(CCO)COH+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 2.11E+18 -2.87 6870/ PLOG/ 0.01 3.02E+27 -5.54 11842/ PLOG/ 0.1 1.36E+37 -8.29 18165/ PLOG/ 1 1.21E+39 -8.66 22517/ PLOG/ 10 1.53E+28 -5.13 22530/ PLOG/ 40 2.72E+15 -1.16 20283/ PLOG/ 100 1.06E+05 2.06 18044/ PLOG/ 200 2.30E-04 4.73 16037/ IC4H8OH-IT+O2<=>TQC4H7OHI 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.76E+53 -19.87 9019/ PLOG/ 0.01 4.68E+67 -23.92 11892/ PLOG/ 0.1 2.07E+91 -30.58 17347/ PLOG/ 1 2.84E+100 -32.4 20041/ PLOG/ 10 1.16E+115 -35.81 27656/ PLOG/ 40 4.87E+123 -37.83 33314/ PLOG/ 100 7.95E+124 -37.82 35683/ PLOG/ 200 4.58E+122 -36.86 36374/ IC4H8OH-IT+O2<=>C2CY(COC)OH+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.42E+32 -6.95 6210/ PLOG/ 0.01 5.19E+36 -8.24 9233/ PLOG/ 0.1 5.77E+38 -8.76 11715/ PLOG/ 1 2.86E+36 -7.95 12823/ PLOG/ 10 1.37E+32 -6.51 13646/ PLOG/ 40 2.15E+29 -5.56 14541/ PLOG/ 100 1.20E+26 -4.51 14778/ PLOG/ 200 3.31E+22 -3.37 14606/ TQJC4H8OH<=>IC4H7OH+HO2 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 9.73E+65 -18.5 42975/ PLOG/ 0.01 1.04E+64 -17.25 44419/ PLOG/ 0.1 7.90E+59 -15.59 44504/ PLOG/ 1 9.35E+53 -13.49 43566/ PLOG/ 10 4.13E+44 -10.39 41279/ PLOG/ 40 6.57E+38 -8.49 39745/ PLOG/ 100 8.32E+34 -7.23 38675/ PLOG/ 200 9.46E+31 -6.28 37849/ DUP TQJC4H8OH<=>IC4H7OH+HO2 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 5.27E+64 -18 42872/ PLOG/ 0.01 4.82E+62 -16.74 44284/ PLOG/ 0.1 3.42E+58 -15.07 44348/ PLOG/ 1 4.05E+52 -12.97 43402/ PLOG/ 10 1.93E+43 -9.88 41120/ PLOG/ 40 3.28E+37 -7.99 39593/ PLOG/ 100 4.35E+33 -6.74 38527/ PLOG/ 200 5.13E+30 -5.79 37706/ DUP TQJC4H8OH<=>TQC4H8OI 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 3.78E+50 -12.91 31539/ PLOG/ 0.01 1.42E+45 -10.94 30864/ PLOG/ 0.1 1.50E+40 -9.21 29932/ PLOG/ 1 3.12E+35 -7.64 28864/ PLOG/ 10 2.73E+29 -5.67 27243/ PLOG/ 40 8.88E+25 -4.54 26272/ PLOG/ 100 4.60E+23 -3.8 25622/ PLOG/ 200 9.08E+21 -3.25 25131/ TQJC4H8OH<=>QC4H7OHP 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 9.16E+62 -18.02 45297/ PLOG/ 0.01 2.56E+62 -17.1 47393/ PLOG/ 0.1 1.25E+59 -15.61 47984/ PLOG/ 1 1.97E+53 -13.49 47281/ PLOG/ 10 1.91E+43 -10.15 44926/ PLOG/ 40 7.68E+36 -8.05 43267/ PLOG/ 100 3.49E+32 -6.64 42089/ PLOG/ 200 1.77E+29 -5.57 41173/ TQJC4H8OH<=>TQC4H7OHI 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 9.57E+58 -15.99 38293/ PLOG/ 0.01 7.27E+54 -14.25 38593/ PLOG/ 0.1 8.30E+49 -12.44 38031/ PLOG/ 1 1.90E+44 -10.51 36905/ PLOG/ 10 2.18E+36 -7.9 34865/ PLOG/ 40 4.10E+31 -6.36 33581/ PLOG/ 100 3.00E+28 -5.35 32704/ PLOG/ 200 1.34E+26 -4.59 32035/ TQC4H8OI=>CH3COCH3+CH2O+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 8.09E+38 -9.91 19096/ PLOG/ 0.01 9.09E+39 -9.93 19135/ PLOG/ 0.1 1.89E+41 -10.02 19407/ PLOG/ 1 7.47E+23 -4.1 14658/ PLOG/ 10 2.95E+33 -6.75 18685/ PLOG/ 40 4.24E+36 -7.56 20307/ PLOG/ 100 7.83E+36 -7.54 20747/ PLOG/ 200 7.63E+35 -7.17 20641/ QC4H7OHP<=>IC4H7OH+HO2 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 3.29E+57 -15.64 28576/ PLOG/ 0.01 9.65E+58 -15.75 29927/ PLOG/ 0.1 2.19E+50 -12.66 28547/ PLOG/ 1 1.67E+49 -12.05 29204/ PLOG/ 10 7.08E+40 -9.26 27188/ PLOG/ 40 1.32E+30 -5.82 24071/ PLOG/ 100 1.15E+30 -5.8 24053/ PLOG/ 200 1.12E+30 -5.8 24050/ QC4H7OHP<=>CCY(CCO)COH+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.11E+51 -12.97 28497/ PLOG/ 0.01 5.58E+51 -12.87 29529/ PLOG/ 0.1 3.03E+44 -10.28 28326/ PLOG/ 1 1.42E+44 -9.98 28986/ PLOG/ 10 9.69E+37 -7.93 27491/ PLOG/ 40 5.90E+29 -5.3 25095/ PLOG/ 100 5.27E+29 -5.29 25081/ PLOG/ 200 5.15E+29 -5.28 25078/ TQC4H7OHI<=>C2CY(COC)OH+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.10E+31 -7.21 14640/ PLOG/ 0.01 1.37E+32 -7.24 14716/ PLOG/ 0.1 3.34E+33 -7.35 15127/ PLOG/ 1 1.86E+23 -3.68 12864/ PLOG/ 10 9.88E+31 -6.23 16040/ PLOG/ 40 1.25E+34 -6.78 17056/ PLOG/ 100 7.73E+33 -6.67 17176/ PLOG/ 200 2.13E+33 -6.45 17170/ TQC4H7OHI<=>SC4H7OH-I+HO2 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 6.01E+27 -7.27 14658/ PLOG/ 0.01 7.78E+28 -7.3 14733/ PLOG/ 0.1 3.27E+30 -7.48 15191/ PLOG/ 1 2.81E+17 -2.82 12336/ PLOG/ 10 1.92E+26 -5.22 16146/ PLOG/ 40 7.61E+27 -5.49 17483/ PLOG/ 100 1.91E+26 -4.86 17429/ PLOG/ 200 2.94E+24 -4.18 17285/ IC4H8OH-TI+O2<=>IQJC4H8OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 3.34E+111 -32.67 25143/ PLOG/ 0.01 4.84E+107 -31.05 25460/ PLOG/ 0.1 2.41E+100 -28.42 24474/ PLOG/ 1 4.55E+89 -24.78 22176/ PLOG/ 10 1.14E+76 -20.31 18721/ PLOG/ 40 9.25E+66 -17.35 16238/ PLOG/ 100 6.20E+60 -15.36 14499/ PLOG/ 200 1.30E+56 -13.86 13159/ IC4H8OH-TI+O2<=>IC3H6OHCHO+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.59E+15 -1.63 8947/ PLOG/ 0.01 5.07E+20 -3.24 11938/ PLOG/ 0.1 5.00E+25 -4.66 15251/ PLOG/ 1 3.18E+26 -4.79 17388/ PLOG/ 10 6.00E+20 -2.95 17297/ PLOG/ 40 1.70E+14 -0.91 16099/ PLOG/ 100 7.91E+08 0.73 14913/ PLOG/ 200 3.03E+04 2.08 13854/ IC4H8OH-TI+O2<=>IQC4H8OT 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.12E+102 -32.4 23496/ PLOG/ 0.01 4.23E+95 -30.04 22067/ PLOG/ 0.1 3.45E+83 -26.08 17114/ PLOG/ 1 8.16E+82 -25.61 16198/ PLOG/ 10 1.04E+97 -29.54 22648/ PLOG/ 40 7.25E+103 -31.42 26487/ PLOG/ 100 2.48E+106 -32.06 28397/ PLOG/ 200 1.39E+107 -32.2 29446/ IC4H8OH-TI+O2=>CH3COCH3+CH2O+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 4.39E+48 -11.88 11603/ PLOG/ 0.01 9.82E+50 -12.49 14143/ PLOG/ 0.1 3.43E+49 -11.94 15561/ PLOG/ 1 2.43E+45 -10.56 16415/ PLOG/ 10 4.98E+39 -8.68 17473/ PLOG/ 40 7.99E+33 -6.83 17502/ PLOG/ 100 1.02E+29 -5.28 17165/ PLOG/ 200 7.18E+24 -3.99 16747/ IC4H8OH-TI+O2<=>CH3+C3KET21 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 2.91E+40 -9.23 10830/ PLOG/ 0.01 9.66E+43 -10.2 13698/ PLOG/ 0.1 1.34E+44 -10.13 15661/ PLOG/ 1 2.57E+41 -9.18 17047/ PLOG/ 10 1.82E+36 -7.46 18330/ PLOG/ 40 8.82E+29 -5.44 18205/ PLOG/ 100 1.74E+24 -3.65 17600/ PLOG/ 200 2.16E+19 -2.12 16925/ IC4H8OH-TI+O2<=>IQC4H7OHT 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.03E+115 -35.13 25407/ PLOG/ 0.01 1.10E+129 -38.89 32891/ PLOG/ 0.1 5.15E+135 -40.38 38573/ PLOG/ 1 7.27E+129 -38.13 39933/ PLOG/ 10 4.50E+112 -32.49 37045/ PLOG/ 40 7.72E+97 -27.79 33612/ PLOG/ 100 5.17E+86 -24.26 30799/ PLOG/ 200 4.70E+77 -21.41 28440/ IC4H8OH-TI+O2=>IC3H5OH+CH2O+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 5.10E+24 -4.31 13009/ PLOG/ 0.01 6.91E+33 -6.97 17935/ PLOG/ 0.1 1.74E+41 -9.03 23613/ PLOG/ 1 2.26E+36 -7.32 25633/ PLOG/ 10 3.15E+17 -1.4 22782/ PLOG/ 40 9.35E+00 3.71 19114/ PLOG/ 100 5.59E-12 7.46 16156/ PLOG/ 200 1.27E-21 10.41 13733/ IC4H8OH-TI+O2<=>CCY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 3.06E+33 -7.24 11476/ PLOG/ 0.01 6.56E+42 -9.92 17197/ PLOG/ 0.1 8.24E+46 -10.95 22090/ PLOG/ 1 4.48E+38 -8.22 23019/ PLOG/ 10 1.01E+18 -1.77 19496/ PLOG/ 40 1.16E+01 3.44 15637/ PLOG/ 100 4.85E-12 7.23 12599/ PLOG/ 200 8.64E-22 10.21 10126/ ! IQJC4H8OH<=>IC3H6OHCHO+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 3.58E+71 -20.62 52656/ PLOG/ 0.01 9.67E+71 -20.08 54935/ PLOG/ 0.1 3.39E+67 -18.18 55330/ PLOG/ 1 7.26E+58 -15.09 54016/ PLOG/ 10 4.57E+46 -11.01 51172/ PLOG/ 40 4.31E+38 -8.38 49054/ PLOG/ 100 2.12E+33 -6.66 47587/ PLOG/ 200 2.72E+29 -5.41 46486/ ! IQJC4H8OH<=>IQC4H8OT 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.04E+45 -11.2 31755/ PLOG/ 0.01 2.90E+40 -9.62 30945/ PLOG/ 0.1 4.85E+35 -8.01 29850/ PLOG/ 1 2.62E+30 -6.28 28498/ PLOG/ 10 3.37E+24 -4.37 26873/ PLOG/ 40 9.75E+20 -3.23 25861/ PLOG/ 100 5.61E+18 -2.52 25208/ PLOG/ 200 1.44E+17 -2.01 24740/ IQJC4H8OH<=>IQC4H7OHT 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.36E+50 -12.93 36743/ PLOG/ 0.01 3.36E+45 -11.27 36143/ PLOG/ 0.1 1.13E+40 -9.41 34990/ PLOG/ 1 5.93E+33 -7.33 33438/ PLOG/ 10 4.24E+26 -5 31502/ PLOG/ 40 1.97E+22 -3.61 30275/ PLOG/ 100 3.43E+19 -2.72 29477/ PLOG/ 200 3.69E+17 -2.09 28900/ IQC4H7OHT=>IC3H5OH+CH2O+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 4.25E+16 -3.66 19364/ PLOG/ 0.01 2.98E+33 -8.01 27106/ PLOG/ 0.1 3.46E+38 -8.83 31412/ PLOG/ 1 7.07E+28 -5.46 29633/ PLOG/ 10 2.01E+13 -0.43 25278/ PLOG/ 40 1.43E+13 -0.38 25238/ PLOG/ 100 1.38E+13 -0.38 25234/ PLOG/ 200 1.37E+13 -0.37 25233/ IQC4H7OHT<=>CCY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 1.12E+25 -5.59 19349/ PLOG/ 0.01 7.20E+32 -7.6 23093/ PLOG/ 0.1 2.22E+34 -7.65 25130/ PLOG/ 1 2.40E+27 -5.28 23663/ PLOG/ 10 2.24E+17 -2.04 20810/ PLOG/ 40 1.82E+17 -2.01 20786/ PLOG/ 100 1.78E+17 -2.01 20783/ PLOG/ 200 1.77E+17 -2.01 20782/ IQC4H7OHT<=>IC4H7OOH+OH 1.420E+036 -15.840 11594.0 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG/ 0.001 6.07E+13 -4.21 22478/ PLOG/ 0.01 9.74E+39 -10.89 33616/ PLOG/ 0.1 2.18E+49 -12.65 40359/ PLOG/ 1 3.32E+37 -8.42 38539/ PLOG/ 10 2.34E+16 -1.56 32712/ PLOG/ 40 1.44E+16 -1.49 32656/ PLOG/ 100 1.38E+16 -1.48 32651/ PLOG/ 200 1.37E+16 -1.48 32649/ IQC4H8OT=>CH3COCH3+CH2O+OH 3.64E+09 1.3 23700.0 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. IQC4H8OT<=>CH3+C3KET21 4.95E+10 0.83 27900 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. IQC4H7OHT<=>CH2COHCH2OOH+CH3 4.95E+10 0.83 27900 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !______________________________________________________________________________ !\REACTIONCLASS: \O2ROH_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ TQC4H7OHIO2<=>TQC4H7OHIQ-I 2.56E+12 -0.13 34360 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. TQC4H7OHIQ-I=>HO2CHO+CH3COCH3+OH 5.819E+05 2.40 22790 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. TQC4H7OHIQ-I<=>IC4KETIT+HO2 1.829E+10 0.790 15100 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. IC4KETIT=>CH3COCH3+HCO+OH 9.500E+015 0.000 42540.0 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. IC4KETIT+OH<=>TC3H6O2HCO+H2O 61329.94775 2.65419 -4586.39996 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. IC4KETIT+HO2<=>TC3H6O2HCO+H2O2 1.1773E-4 4.91966 3684.27444 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. TC3H6O2HCO=>CH3COCH3+CO+OH 1.278E+020 -1.890 34460.0 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. TQC4H7OHIO2<=>TQC4H7OHIQ-P 5.69E+08 7.80E-01 21850 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. TQC4H7OHIQ-P<=>IC3H5COHQ+HO2 1.83E+10 7.90E-01 15100 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. TQC4H7OHIQ-P<=>CH2CQCOHQ+CH3 5.38E+11 0.070 24800 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. TQC4H7OHIQ-P=>IC3H5Q+HOCHO+OH 5.38E+11 0.070 24800 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. TQC4H7OHIQ-P<=>COHQCYC(COC)+OH 2.28E+08 1.29E+00 9890 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. TQC4H7OHIQ-P<=>QCYC(CCOC)OH+OH 4.58E+15 -1.08E+00 18440 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. IC3H5COHQ=>HOCHO+C3H5-T+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. CH2CQCOHQ=>HOCHO+CH2CO+2OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. CH2CQCOHQ=>HCO+CH2CO+3OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. IC3H5Q=>CH2CO+CH3+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. COHQCYC(COC)=>HOCHO+CH2O+C2H3+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. QCYC(CCOC)OH=>HOCHO+CH2CO+CH3+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. TQC4H7OHIO2<=>TQC4H7OHTO2 2.956E+09 0.04 16350 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 TQC4H7OHTO2<=>HOCOCQ(CH3)2+OH 1.75E+8 1.7 26000 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 HOCOCQ(CH3)2=>CO+CH3COCH3+2OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H7OHTO2<=>IQC4H7OHTQ-P 2.063E+07 1.0 21070 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H7OHTQ-P=>OH+CH2O+CH2COHCH2OOH 1.20E+10 0.35 15700 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 CH2COHCH2OOH=>OH+CH2O+CH2CO+H 1.59E+20 -1.5 42879.46 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H7OHTQ-P<=>OH+IC4H6Q2-II 1.0E+11 0.0 0.0 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 PLOG/ 0.01 2.53E+040 -9.91 32631.4/ PLOG/ 0.1 2.54E+037 -8.72 32909.5/ PLOG/ 1 1.12E+031 -6.53 31806.6/ PLOG/ 10 1.98E+021 -3.34 29137.8/ PLOG/ 100 1.95E+010 0.154 25612/ IC4H6Q2-II=>OH+CH2O+HO2+C3H4-A 1.59E+20 -1.5 42879.46 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H7OHTO2<=>IQC4H8OTQ-I 4.13E+07 1.0 21070 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H8OTQ-I=>OH+CH2O+C3KET21 1.20E+10 0.35 15700 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H8OTQ-I<=>CH3+CO(CH2OOH)2 2.740E+13 0.24 29830 CO(CH2OOH)2=>2OH+2CH2O+CO 1.59E+20 -1.5 42879.46 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H7OHTO2<=>CHOC(CH3)OHCH2Q+OH 1.20E+10 0.35 15700 CHOC(CH3)OHCH2Q=>OH+CH2O+H+CH3COCHO 1.59E+20 -1.5 42879.46 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 CH3COCHO+OH=>2CO+CH3+H2O 61329.94775 2.65419 -4586.39996 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 TQC4H7OHI+O2<=>TQC4H7OHIO2 3.49E+14 -0.816 -536.49 !\AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74 IQC4H7OHT+O2<=>IQC4H7OHTO2 6.87E+16 -1.627 198.7 !\AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74 !============================================================================== !\SUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH !============================================================================== C2CY(COC)OH+OH=>IC3H6CO+OH+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 C2CY(COC)OH+HO2=>IC3H6CO+OH+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 CCY(CCO)COH+OH=>IC3H5CHO+OH+H2O 5.66E2 2.93 -4039.4 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 CCY(CCO)COH+HO2=>IC3H5CHO+OH+H2O2 1.81E-1 3.98 9056.7 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 CCY(CCO)COH+OH=>PC3H4OH-2+CH2O+H2O 1.26E3 2.97 -2660.6 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 CCY(CCO)COH+HO2=>PC3H4OH-2+CH2O+H2O2 1.4E-5 5.26 8267.9 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 CCY(CCOC)OH+OH=>CH2O+SC3H4OH+H2O 5.66E2 2.93 -4039.4 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 CCY(CCOC)OH+HO2=>CH2O+SC3H4OH+H2O2 1.81E-1 3.98 9056.7 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !============================================================================== !\ENDSUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH !============================================================================== !============================================================================== !\SUBSPECIES: \IC4H7OH !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ IC4H7+OH<=>IC4H7OH 3.000E+013 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE IC4H7O+H<=>IC4H7OH 4.000E+013 0.000 0.0 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES IC4H6OH+H<=>IC4H7OH 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE CH2CCH2OH+CH3<=>IC4H7OH 3.000E+013 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ !\IC4H6OH IC4H7OH+O2<=>IC4H6OH+HO2 6.000E+013 0.000 39900.0 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) IC4H7OH+OH<=>IC4H6OH+H2O 1.26E+03 2.97 -2660.593 !\AUTHOR: !\ REF: C ZHOU, ET AL. COMBUST & FLAME, 2011, 158, 726. IC4H7OH+HO2<=>IC4H6OH+H2O2 1.45E-05 5.26 8267.907 !\AUTHOR: !\ REF: C ZHOU, ET AL. IJCK, 2012, 44, 155. IC4H6OH+H2<=>IC4H7OH+H 2.160E+004 2.380 18990.0 !\AUTHOR: !\REF:ANALOGY C3H5-A+X -->PRODUCTS IC4H6OH+CH2O<=>IC4H7OH+HCO 6.300E+008 1.900 18190.0 !\AUTHOR: !\REF:RATE CONSTANT ANALOGY TO C3H5-A+CH2O (X 5) IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 4.700E+002 3.300 19840.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !\IC4H7O IC4H7O+H2<=>IC4H7OH+H 9.050E+006 2.000 17830.0 !\AUTHOR: !\REF:(TSANG/ HAMPSON 86) X 5 IC4H7OH+HCO<=>IC4H7O+CH2O 3.020E+011 0.000 18160.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C3H4-A+CH2OH<=>IC4H6OH 1.000E+011 0.000 9200.0 !\AUTHOR: !\REF:CURRAN ESTIMATE IC4H7O<=>IC4H6OH 1.391E+011 0.000 15600.0 !\AUTHOR: !\REF:EA<=>8.6+7 (RING STRAIN+EABS OF PRIMARY H BY RO) !______________________________________________________________________________ !\REACTIONCLASS: \R_HO2 \A \N \EA !______________________________________________________________________________ IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH 1.446E+013 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ IC4H7OH+H<=>IC4H8OH 1.000E+013 0.000 1200.0 !\AUTHOR: !\REF:ANALOGY WITH IC4H9 -->IC4H8+H !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSCRACTION \A \N \EA !______________________________________________________________________________ IC4H7O+O2<=>IC3H5CHO+HO2 3.000E+010 0.000 1649.0 !\AUTHOR: !\REF:FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 IC4H7O+HO2<=>IC3H5CHO+H2O2 3.000E+011 0.000 0.0 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX IC4H7O+CH3<=>IC3H5CHO+CH4 2.400E+013 0.000 0.0 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX IC4H7O+O<=>IC3H5CHO+OH 6.000E+012 0.000 0.0 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX IC4H7O+OH<=>IC3H5CHO+H2O 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX IC4H7O+H<=>IC3H5CHO+H2 1.990E+013 0.000 0.0 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !============================================================================== !\ENDSUBSPECIES: \IC4H7OH !============================================================================== !============================================================================== !\SUBSPECIES: \IC3H6OHCHO !============================================================================== IC3H6OHCHO+OH=>TC3H6OH+CO+H2O 61329.9 2.65 -4586.4 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. IC3H6OHCHO+H=>TC3H6OH+CO+H2 8.66E5 2.3 1426 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. IC3H6OHCHO+HO2=>TC3H6OH+CO+H2O2 1.01E-4 5.0 3429 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. IC3H6OHCHO+CH3=>TC3H6OH+CO+CH4 3.94 3.6 4223 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !============================================================================== !\ENDSUBSPECIES: \IC3H6OHCHO !============================================================================== !============================================================================== !\SUBSPECIES: \TC3H6OH !============================================================================== TC3H6OH<=>CH3COCH3+H 8.981E11 0.271 3.299E+04 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. TC3H6OH<=>IC3H5OH+H 4.211E10 1.005 4.090E+04 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. TC3H6OH+O2<=>CH3COCH3+HO2 2.230E13 0.000 0.000E+00 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !============================================================================== !\ENDSUBSPECIES: \TC3H6OH !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \IC4H8 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C4H8-1\C4H8-2 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C3H5-A+CH3(+M)<=>C4H8-1(+M) 1.00E+14 -0.32 -262.3 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905?¡ìC917 LOW / 3.91E+60 -12.81 6250.0 / TROE / 0.104 1606.0 60000.0 6118.4 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H5+C2H3(+M)<=>C4H8-1(+M) 1.50E+13 0.00 0.0 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905?¡ìC917 LOW / 1.55E+56 -11.79 8984.5 / TROE / 0.198 2277.9 60000.0 5723.2 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C4H71-4+H(+M)<=>C4H8-1(+M) 3.60E+13 0.00 0.0 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905?¡ìC917 LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C4H71-3+H<=>C4H8-1 5.00E+13 0.0 5000.0 !\AUTHOR: !\REF: EST C3H5-S+CH3(+M)<=>C4H8-2(+M) 5.00E+13 0.0 0.00 !\AUTHOR: !\REF C2H3+CH3(+M)=C3H6(+M) LOW /8.54E+58 -11.940 9769.80 / TROE /0.175 1340.6 60000.0 10139.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ C4H8-2<=>C3H5-A+CH3 0.75E+66 -15.6 97300 !\AUTHOR: !\REF: ASSUME BY THIS WORK C4H8-2<=>H+C4H71-3 4.60E+84 -20.03 132787 !\AUTHOR: !\REF C3H6=AC3H5+H IN 2009 KIEFER ET AL. X2 25TORR/5 TO 5TORR !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ !*******************************************ABSTRACTION BY OH****************************************! C4H8-1+OH<=>C4H71-3+H2O 7.769E+005 2.200 -437.18 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549?¡ìC2556 C4H8-1+OH<=>C4H71-4+H2O 8.60E+006 2.030 2623.10 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549?¡ìC2556 C4H8-1+OH<=>C4H71-2+H2O 3.000E+006 1.970 2847.66 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549?¡ìC2556 C4H8-1+OH<=>C4H71-1+H2O 6.930E+006 1.920 4962.04 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549?¡ìC2556 C4H8-2+OH<=>C4H71-3+H2O 4.460E+006 2.072 1050.8 !\AUTHOR: !\REF:ANALOGY WITH C3H6+OH<=>C3H5-A+H2O *2/2 C4H8-2+OH<=>C4H72-2+H2O 6.000E+006 1.970 2845.9 !\AUTHOR: !\REF: ANALOGY WITH C4H8-1 *2 !**************************************** ABSTRACTION BY HO2******************************************! C4H8-1+HO2<=>C4H71-3+H2O2 7.82E-01 3.97 11702 !\AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218?¡ìC10225 C4H8-2+HO2<=>C4H71-3+H2O2 6.90E-01 4.00 12103 !\AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218?¡ìC10225 C4H8-1+HO2<=>C4H71-4+H2O2 4.080E+001 3.590 17160.0 !\AUTHOR: !\REF:ANALOGY WITH C4H10+HO2<=>PC4H9+H2O2 C4H8-1+HO2<=>C4H71-1+H2O2 9.570E+002 3.059 20798.6 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 C4H8-1+HO2<=>C4H71-2+H2O2 1.560E+004 2.820 24427.9 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 C4H8-2+HO2<=>C4H72-2+H2O2 3.120E+004 2.820 24427.9 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 *2 C4H8-1+H<=>C4H71-4+H2 3.84E+004 2.87 6.611E+03 !\AUTHOR: !\REF: TST/RRHO+HRS C4H8-1+H<=>C4H71-3+H2 2.42E+003 3.05 1.995E+03 !\AUTHOR: !\REF:TST/RRHO+HRS C4H8-1+H<=>C4H71-2+H2 2.37E+004 2.85 8.917E+03 !\AUTHOR: !\REF:TST/RRHO+HRS C4H8-1+H<=>C4H71-1+H2 2.63E+004 2.83 1.205E+04 !\AUTHOR: !\REF:TST/RRHO+HRS DUP C4H8-1+H<=>C4H71-1+H2 2.23E+004 2.85 1.171E+04 !\AUTHOR: !\REF:TST/RRHO+HRS DUP C4H8-2+H<=>C4H71-3+H2 5.62E+002 3.50 1.627E+03 !\AUTHOR: !\REF:TST/RRHO+HRS !*2 Ea-1 C4H8-2+H<=>C4H72-2+H2 8.47E+004 2.76 9.304E+03 !\AUTHOR: !\REF:TST/RRHO+HRS C4H8-1+O<=>C4H71-3+OH 1.750E+011 0.700 5884.0 !\AUTHOR: !\REF:IN ARAMCO C4H8-2+O<=>C4H71-3+OH 2.190E+011 0.810 7550.0 !\AUTHOR: !\REF:IN ARAMCO C4H8-1+O<=>C4H71-1+OH 1.200E+011 0.700 8959.1 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O C4H8-1+O<=>C4H71-2+OH 6.030E+010 0.700 7632.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O C4H8-2+O<=>C4H72-2+OH 1.206E+011 0.700 7632.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O !*2 C4H8-1+O<=>C4H71-4+OH 1.130E+014 0.000 7850.0 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O<=>PC4H9+OH C4H8-1+O2<=>C4H71-3+HO2 1.000E+014 0.000 37190.0 !\AUTHOR: !\REF:IN ARAMCO !*5 C4H8-2+O2<=>C4H71-3+HO2 2.000E+014 0.000 39390.0 !\AUTHOR: !\REF:IN ARAMCO !*5 C4H8-1+O2<=>C4H71-1+HO2 2.000E+013 0.000 62270.0 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2 C4H8-1+O2<=>C4H71-2+HO2 1.000E+013 0.000 58770.0 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2 C4H8-2+O2<=>C4H72-2+HO2 2.000E+013 0.000 58770.0 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2 !*2 C4H8-1+O2<=>C4H71-4+HO2 6.000E+013 0.000 52340.0 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 C4H8-1+CH3<=>C4H71-3+CH4 2.210E+000 3.500 5675.0 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-1+CH3<=>C4H71-4+CH4 4.520E-001 3.650 7154.0 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-2+CH3<=>C4H71-3+CH4 7.140E+000 3.570 7642.0 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-1+CH3<=>C4H71-1+CH4 1.348E+000 3.500 12850.0 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 C4H8-1+CH3<=>C4H71-2+CH4 8.400E-001 3.500 11660.0 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 C4H8-2+CH3<=>C4H72-2+CH4 1.680E+000 3.500 11660.0 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 !*2 C4H8-1+CH3O2<=>C4H71-3+CH3O2H 2.700E+004 0.700 5884.0 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-1+CH3O2<=>C4H71-4+CH3O2H 2.380E+003 2.550 16490.0 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-1+CH3O<=>C4H71-3+CH3OH 4.000E+001 2.900 8609.0 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-1+CH3O<=>C4H71-4+CH3OH 2.170E+011 0.000 6458.0 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-2+CH3O<=>C4H71-3+CH3OH 1.800E+001 2.950 11990.0 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H 1.000E+011 0.000 8000.0 !\AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981)) C4H8-1+C3H5-A<=>C4H71-3+C3H6 7.900E+010 0.000 12400.0 !\AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981)) C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H 1.400E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) C4H8-1+NC3H7O2<=>C4H71-3+NC3H7O2H 1.400E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) C4H8-1+IC3H7O2<=>C4H71-3+IC3H7O2H 1.400E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) C4H8-1+PC4H9O2<=>C4H71-3+PC4H9O2H 1.400E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) C4H8-1+SC4H9O2<=>C4H71-3+SC4H9O2H 1.400E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) C4H8-2+NC3H7O2<=>C4H71-3+NC3H7O2H 3.200E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) C4H8-2+IC3H7O2<=>C4H71-3+IC3H7O2H 3.200E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) C4H8-2+PC4H9O2<=>C4H71-3+PC4H9O2H 3.200E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) C4H8-2+SC4H9O2<=>C4H71-3+SC4H9O2H 3.200E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) C4H71-3+C2H5<=>C4H8-1+C2H4 2.590E+012 0.000 -131.0 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) C4H71-3+CH3O<=>C4H8-1+CH2O 2.410E+013 0.000 0.0 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) IC4H9O2+C4H8-1<=>IC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) TC4H9O2+C4H8-1<=>TC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) IC4H9O2+C4H8-2<=>IC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) TC4H9O2+C4H8-2<=>TC4H9O2H+C4H71-3 1.400E+012 0.000 14900.0 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) !______________________________________________________________________________ !\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C4H71-1<=>C4H6-1+H 8.95E+08 1.14 35636.4576 !\AUTHOR: !\REF: C4H71-1<=>C2H5+C2H2 2.85E+12 0.68 33178.2912 !\AUTHOR: !\REF: C4H71-2<=>C4H6-1+H 9.79E+08 1.2 38080.7136 !\AUTHOR: !\REF: C4H71-2<=>C4H612+H 1.99E+08 1.56 37683.2736 !\AUTHOR: !\REF: C4H71-2<=>C3H4-A+CH3 1.23E+10 1.19 32915.9808 !\AUTHOR: !\REF: C4H71-3<=>C4H612+H 3.95E+11 0.93 61611.1488 !\AUTHOR: !\REF: C4H71-3<=>C4H6+H 8.53E+07 1.95 47490.1056 !\AUTHOR: !\REF: C4H71-4<=>C2H4+C2H3 2.84E+10 0.99 38998.8 !\AUTHOR: !\REF: C4H71-4<=>C4H6+H 1.32E+05 2.28 33245.856 !\AUTHOR: !\REF: C4H72-2<=>C4H6-2+H 7.87E+09 1.16 36173.0016 !\AUTHOR: !\REF: C4H72-2<=>C4H612+H 9.54E+07 1.81 38992.8384 !\AUTHOR: !\REF: C4H72-2<=>C3H4-P+CH3 6.30E+11 0.93 34754.1408 !\AUTHOR: !\REF: C4H71-3<=>C4H71-4 5.62E-12 7.19 36200.8224 !\AUTHOR: !\REF: C4H71-3<=>C4H72-2 6.76E-23 10.21 41574.2112 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA !______________________________________________________________________________ C4H71-3+HO2<=>C4H71-3OOH 1.0 1.0 1.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / 1.000E-002 2.050E+001 1.24 -22589. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 1.000E-001 3.690E+006 0.08 -18331. / !FIT FROM: 800-2000 K ERROR IN FIT: 12% PLOG / 1.000E+000 2.020E+013 -1.45 -11709. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 2.000E+000 1.490E+015 -1.87 -9604. / !FIT FROM: 800-2000 K ERROR IN FIT: 10% PLOG / 5.000E+000 1.850E+017 -2.31 -6991. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 1.000E+001 2.880E+018 -2.55 -5260. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 3.000E+001 3.450E+019 -2.71 -3140. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 5.000E+001 5.330E+019 -2.70 -2438. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% C4H71-3+HO2<=>C4H71-O+OH 1.0 1.0 1.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / 1.000E-002 6.90E+20 -2.68 229. / !FIT FROM: 800-2000 K ERROR IN FIT: 0% PLOG / 1.000E-001 4.50E+22 -3.18 1760. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 1.000E+000 8.61E+27 -4.63 6415. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 1.92E+30 -5.28 8578. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 5.46E+33 -6.22 11879. / !FIT FROM: 800-2000 K ERROR IN FIT: 3% PLOG / 1.000E+001 2.98E+36 -6.97 14600. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 3.000E+001 5.58E+40 -8.14 19040. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 4.44E+42 -8.67 21071. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% C4H71-3+HO2<=>C2H3COCH3+H2O 1.0 1.0 1.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / 1.000E-002 5.160E+014 -1.74 1910. / !FIT FROM: 800-2000 K ERROR IN FIT: 0% PLOG / 1.000E-001 1.620E+016 -2.16 3167. / !FIT FROM: 800-2000 K ERROR IN FIT: 0% PLOG / 1.000E+000 9.730E+020 -3.47 7339. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 2.000E+000 1.700E+023 -4.09 9378. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 4.330E+026 -5.02 12574. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 2.590E+029 -5.78 15275. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 3.000E+001 7.850E+033 -7.01 19801. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 5.000E+001 8.840E+035 -7.58 21918. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% C4H71-3OOH<=>C4H71-O+OH 1.0 1.0 1.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / 1.000E-002 4.410E+035 -7.37 39745. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 1.000E-001 6.640E+037 -7.60 44224. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 1.000E+000 7.090E+037 -7.24 47692. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 2.000E+000 1.920E+037 -6.97 48350. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 5.000E+000 1.200E+036 -6.51 48849. / !FIT FROM: 800-2000 K ERROR IN FIT: 3% PLOG / 1.000E+001 7.170E+034 -6.08 48933. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 3.000E+001 3.690E+032 -5.32 48614. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 5.000E+001 3.040E+031 -4.97 48341. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% C4H71-3OOH<=>C2H3COCH3+H2O 1.0 1.0 1.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / 1.000E-002 3.580E+023 -4.64 38121. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 1.000E-001 2.850E+027 -5.36 43407. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 1.000E+000 2.630E+029 -5.53 48042. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 2.000E+000 2.830E+029 -5.43 49101. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 5.000E+000 1.040E+029 -5.18 50137. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 1.000E+001 2.120E+028 -4.89 50610. / !FIT FROM: 800-2000 K ERROR IN FIT: 3% PLOG / 3.000E+001 5.390E+026 -4.33 50818. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 5.000E+001 7.760E+025 -4.04 50737. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% C4H71-O<=>C2H3+CH3CHO 8.520E+025 -3.610 27863.4 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C4H71-O<=>AC3H5OCH2 1.350E+018 -1.730 17386.5 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C4H71-O<=>CH2CH2COCH3 1.670E+021 -2.740 20337.7 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C4H71-O<=>C2H3COCH3+H 2.570E+020 -2.060 22040.1 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C4H71-O<=>C2H4+CH3CO 4.750E+008 1.140 20922.5 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 AC3H5OCH2<=>C3H5-A+CH2O 8.810E+014 -0.326 31553.1 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 AC3H5OCH2<=>CH2CH2COCH3 2.510E+020 -2.630 29288.4 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 AC3H5OCH2<=>C2H3COCH3+H 3.980E+018 -1.620 30129.8 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 AC3H5OCH2<=>C3H6+HCO 3.730E+014 -0.726 32008.3 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 CH2CH2COCH3<=>C2H3+CH3CHO 1.930E+019 -1.940 48440.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 CH2CH2COCH3<=>C2H3COCH3+H 4.520E+012 0.214 34570.5 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 CH2CH2COCH3<=>C2H4+CH3CO 1.590E+013 0.063 24086.3 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C2H3+CH3CHO<=>C2H4+CH3CO 1.650E+001 3.170 9399.8 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C4H71-3+HO2<=>C4H72-1OOH 1.0 1.0 1.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / 1.000E-002 1.000E+007 -0.33 -17896. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 1.000E-001 1.150E+011 -1.16 -14831. / !FIT FROM: 800-2000 K ERROR IN FIT: 12% PLOG / 1.000E+000 2.950E+016 -2.33 -9451. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 2.000E+000 7.680E+017 -2.62 -7705. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 5.000E+000 2.210E+019 -2.89 -5556. / !FIT FROM: 800-2000 K ERROR IN FIT: 10% PLOG / 1.000E+001 1.140E+020 -2.99 -4159. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 3.000E+001 2.800E+020 -2.96 -2503. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 5.000E+001 2.400E+020 -2.88 -1971. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% C4H71-3+HO2<=>C4H7O2-1+OH 1.0 1.0 1.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / 1.000E-002 6.81E+20 -2.68 217. / !FIT FROM: 800-2000 K ERROR IN FIT: 0% PLOG / 1.000E-001 2.25E+22 -3.10 1516. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 1.000E+000 2.75E+27 -4.49 6067. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 6.27E+29 -5.14 8273. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 1.96E+33 -6.09 11661. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 1.16E+36 -6.85 14456. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 3.000E+001 2.51E+40 -8.04 19009. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 5.000E+001 2.18E+42 -8.58 21090. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% C4H71-3+HO2<=>SC3H5CHO+H2O 1.0 1.0 1.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / 1.000E-002 1.620E+014 -1.60 1519. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 1.000E-001 3.190E+015 -1.96 2620. / !FIT FROM: 800-2000 K ERROR IN FIT: 0% PLOG / 1.000E+000 1.690E+020 -3.26 6800. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 2.000E+000 3.390E+022 -3.89 8918. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 5.000E+000 1.090E+026 -4.85 12249. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 1.000E+001 7.810E+028 -5.63 15058. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 3.000E+001 3.140E+033 -6.89 19743. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 5.000E+001 4.070E+035 -7.48 21927. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% C4H72-1OOH<=>C4H7O2-1+OH 1.0 1.0 1.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / 1.000E-002 5.070E+035 -7.39 39733. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 1.000E-001 7.690E+037 -7.63 43994. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 1.000E+000 2.760E+037 -7.14 47024. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 2.000E+000 4.320E+036 -6.81 47507. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 5.000E+000 1.210E+035 -6.24 47760. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 1.000E+001 3.920E+033 -5.74 47658. / !FIT FROM: 800-2000 K ERROR IN FIT: 3% PLOG / 3.000E+001 8.620E+030 -4.88 47084. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 5.000E+001 5.290E+029 -4.50 46721. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% C4H72-1OOH<=>SC3H5CHO+H2O 1.0 1.0 1.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / 1.000E-002 1.150E+024 -4.78 38584. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 1.000E-001 9.650E+027 -5.51 43561. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 1.000E+000 2.330E+029 -5.53 47626. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 2.000E+000 1.290E+029 -5.35 48469. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 5.000E+000 1.810E+028 -4.98 49208. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 1.000E+001 1.760E+027 -4.61 49458. / !FIT FROM: 800-2000 K ERROR IN FIT: 3% PLOG / 3.000E+001 1.590E+025 -3.91 49357. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 1.580E+024 -3.58 49164. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% C4H7O2-1<=>C3H5-S+CH2O 8.520E+025 -3.610 27863.4 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C4H7O2-1<=>SC3H5OCH2-1 1.350E+018 -1.730 17386.5 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C4H7O2-1<=>C3H6CHO-2 1.670E+021 -2.740 20337.7 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C4H7O2-1<=>SC3H5CHO+H 2.570E+020 -2.060 22040.1 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C4H7O2-1<=>C3H6+HCO 4.750E+008 1.140 20922.5 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 SC3H5OCH2-1<=>C3H5-S+CH2O 8.810E+014 -0.326 31553.1 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 SC3H5OCH2-1<=>C3H6CHO-2 2.510E+020 -2.630 29288.4 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 SC3H5OCH2-1<=>SC3H5CHO+H 3.980E+018 -1.620 30129.8 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 SC3H5OCH2-1<=>C3H6+HCO 3.730E+014 -0.726 32008.3 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C3H6CHO-2<=>C3H5-S+CH2O 1.930E+019 -1.940 48440.0 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C3H6CHO-2<=>SC3H5CHO+H 4.520E+012 0.214 34570.5 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C3H6CHO-2<=>C3H6+HCO 1.590E+013 0.063 24086.3 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 C3H5-S+CH2O<=>C3H6+HCO 1.650E+001 3.170 9399.8 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 !______________________________________________________________________________ !\REACTIONCLASS: \RA_RO2_PRODUCTS \A \N \EA !______________________________________________________________________________ C4H71-3+CH3O2<=>C4H71-3OOCH3 1.0 1.0 1.0 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / 1.000E-002 1.03E+01 1.24 -22589. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 1.000E-001 1.85E+06 0.08 -18331. / !FIT FROM: 800-2000 K ERROR IN FIT: 12% PLOG / 1.000E+000 1.01E+13 -1.45 -11709. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 2.000E+000 7.45E+14 -1.87 -9604. / !FIT FROM: 800-2000 K ERROR IN FIT: 10% PLOG / 5.000E+000 9.25E+16 -2.31 -6991. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 1.000E+001 1.44E+18 -2.55 -5260. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 3.000E+001 1.73E+19 -2.71 -3140. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 5.000E+001 2.67E+19 -2.70 -2438. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% C4H71-3+CH3O2<=>C4H71-O+CH3O 1.0 1.0 1.0 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / 1.000E-002 3.45E+20 -2.68 229. / !FIT FROM: 800-2000 K ERROR IN FIT: 0% PLOG / 1.000E-001 2.25E+22 -3.18 1760. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 1.000E+000 4.31E+27 -4.63 6415. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 9.60E+29 -5.28 8578. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 2.73E+33 -6.22 11879. / !FIT FROM: 800-2000 K ERROR IN FIT: 3% PLOG / 1.000E+001 1.49E+36 -6.97 14600. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 3.000E+001 2.79E+40 -8.14 19040. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 2.22E+42 -8.67 21071. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% C4H71-3OOCH3<=>C4H71-O+CH3O 1.0 1.0 1.0 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / 1.000E-002 2.21E+35 -7.37 39745. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 1.000E-001 3.32E+37 -7.60 44224. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 1.000E+000 3.55E+37 -7.24 47692. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 2.000E+000 9.60E+36 -6.97 48350. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 5.000E+000 6.00E+35 -6.51 48849. / !FIT FROM: 800-2000 K ERROR IN FIT: 3% PLOG / 1.000E+001 3.59E+34 -6.08 48933. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 3.000E+001 1.85E+32 -5.32 48614. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 5.000E+001 1.52E+31 -4.97 48341. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% C4H71-3+CH3O2<=>C4H72-1OOCH3 1.0 1.0 1.0 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / 1.000E-002 5.00E+06 -0.33 -17896. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 1.000E-001 5.75E+10 -1.16 -14831. / !FIT FROM: 800-2000 K ERROR IN FIT: 12% PLOG / 1.000E+000 1.48E+16 -2.33 -9451. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 2.000E+000 3.84E+17 -2.62 -7705. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 5.000E+000 1.11E+19 -2.89 -5556. / !FIT FROM: 800-2000 K ERROR IN FIT: 10% PLOG / 1.000E+001 5.70E+19 -2.99 -4159. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 3.000E+001 1.40E+20 -2.96 -2503. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 5.000E+001 1.20E+20 -2.88 -1971. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% C4H71-3+CH3O2<=>C4H7O2-1+CH3O 1.0 1.0 1.0 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / 1.000E-002 3.41E+20 -2.68 217. / !FIT FROM: 800-2000 K ERROR IN FIT: 0% PLOG / 1.000E-001 1.13E+22 -3.10 1516. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 1.000E+000 1.38E+27 -4.49 6067. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 3.14E+29 -5.14 8273. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 9.80E+32 -6.09 11661. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 5.80E+35 -6.85 14456. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% PLOG / 3.000E+001 1.26E+40 -8.04 19009. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 5.000E+001 1.09E+42 -8.58 21090. / !FIT FROM: 800-2000 K ERROR IN FIT: 2% C4H72-1OOCH3<=>C4H7O2-1+CH3O 1.0 1.0 1.0 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / 1.000E-002 2.54E+35 -7.39 39733. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 1.000E-001 3.85E+37 -7.63 43994. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 1.000E+000 1.38E+37 -7.14 47024. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 2.000E+000 2.16E+36 -6.81 47507. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 5.000E+000 6.05E+34 -6.24 47760. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 1.000E+001 1.96E+33 -5.74 47658. / !FIT FROM: 800-2000 K ERROR IN FIT: 3% PLOG / 3.000E+001 4.31E+30 -4.88 47084. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% PLOG / 5.000E+001 2.65E+29 -4.50 46721. / !FIT FROM: 800-2000 K ERROR IN FIT: 1% C4H71-3+C2H5O2<=>C4H71-O+C2H5O 3.800E+012 0.000 -1200.0 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 IC3H7O2+C4H71-3<=>IC3H7O+C4H71-O 3.800E+012 0.000 -1200.0 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 NC3H7O2+C4H71-3<=>NC3H7O+C4H71-O 3.800E+012 0.000 -1200.0 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 C4H71-O<=>C2H3CHO+CH3 7.940E+014 0.000 19000.0 !\AUTHOR: !\REF:ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION C4H71-3+O<=>C2H3CHO+CH3 6.030E+013 0.000 0.0 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) !______________________________________________________________________________ !\REACTIONCLASS: \RA_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C4H71-3+O2<=>C4H6+HO2 1.07 3.710 9322.0 !\AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 H+C4H71-3<=>C4H6+H2 3.160E+013 0.000 0.0 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C2H5+C4H71-3<=>C4H6+C2H6 3.980E+012 0.000 0.0 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980 C2H3+C4H71-3<=>C2H4+C4H6 3.980E+012 0.000 0.0 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980 C3H5-A+C4H71-3<=>C3H6+C4H6 6.310E+012 0.000 0.0 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980 !______________________________________________________________________________ !\REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA !______________________________________________________________________________ C4H71-3+C4H71-3<=>C8H141-5,3-4 4.11E+16 -1.260 1560.62 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 C4H71-3+C4H71-3<=>C8H141-5,3 4.11E+16 -1.260 1560.62 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 C4H71-3+C4H71-3<=>C8H142-6 4.11E+16 -1.260 1560.62 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 C8H141-5,3-4+OH<=>C8H131-5,3-4,TA+H2O 2.5E+6 2.0 -2629.06 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+OH<=>C8H131-5,3,TA+H2O 1.3E+6 2.0 -2629.06 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+OH<=>C8H131-5,3,SA+H2O 3.2E+6 2.0 -1434.03 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+OH<=>C8H131-5,3,PA+H2O 3.0E+6 2.0 -239.01 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+OH<=>C8H132-6,SA+H2O 6.3E+6 2.0 -1434.03 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+OH<=>C8H132-6,PA+H2O 6.0E+6 2.0 -239.01 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3-4+HO2<=>C8H131-5,3-4,TA+H2O2 3.2E+4 2.6 10755.26 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+HO2<=>C8H131-5,3,TA+H2O2 1.6E+4 2.6 10755.26 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+HO2<=>C8H131-5,3,SA+H2O2 6.3E+3 2.6 12428.30 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+HO2<=>C8H131-5,3,PA+H2O2 9.5E+3 2.6 13862.33 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+HO2<=>C8H132-6,SA+H2O2 1.3E+4 2.6 12428.30 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+HO2<=>C8H132-6,PA+H2O2 1.9E+4 2.6 13862.33 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3-4+H<=>C8H131-5,3-4,TA+H2 5.0E+4 2.5 -2868.07 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+H<=>C8H131-5,3,TA+H2 2.5E+4 2.5 -2868.07 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+H<=>C8H131-5,3,SA+H2 5.0E+4 2.5 -1673.04 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+H<=>C8H131-5,3,PA+H2 1.9E+5 2.5 2390.06 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+H<=>C8H132-6,SA+H2 1.0E+5 2.5 -1673.04 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+H<=>C8H132-6,PA+H2 3.8E+5 2.5 2390.06 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3-4+O<=>C8H131-5,3-4,TA+OH 6.3E+10 0.7 1195.03 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+O<=>C8H131-5,3,TA+OH 3.2E+10 0.7 1195.03 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+O<=>C8H131-5,3,SA+OH 8.0E+10 0.7 3107.07 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+O<=>C8H131-5,3,PA+OH 6.3E+10 0.7 5975.14 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+O<=>C8H132-6,SA+OH 1.6E+11 0.7 3107.07 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+O<=>C8H132-6,PA+OH 1.3E+11 0.7 5975.14 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3-4+CH3<=>C8H131-5,3-4,TA+CH4 1.6E+12 0.0 5258.13 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+CH3<=>C8H131-5,3,TA+CH4 7.9E+11 0.0 5258.13 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+CH3<=>C8H131-5,3,SA+CH4 1.6E+12 0.0 6931.17 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+CH3<=>C8H131-5,3,PA+CH4 1.5E-1 3.5 5736.14 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+CH3<=>C8H132-6,SA+CH4 3.2E+12 0.0 6931.17 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+CH3<=>C8H132-6,PA+CH4 3.0E-1 3.5 5736.14 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3-4+O2<=>C8H131-5,3-4,TA+HO2 1.60E+13 0.0 35420 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY C8H141-5,3+O2<=>C8H131-5,3,TA+HO2 8.00E+12 0.0 35420 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY C8H141-5,3+O2<=>C8H131-5,3,SA+HO2 2.000E+013 0.0 37190.0 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY C8H141-5,3+O2<=>C8H131-5,3,PA+HO2 2.000E+013 0.0 39390.0 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY C8H142-6+O2<=>C8H132-6,SA+HO2 4.000E+013 0.0 37190.0 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY C8H142-6+O2<=>C8H132-6,PA+HO2 4.000E+013 0.0 39390.0 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY C6H101-3,3+C2H3<=>C8H131-5,3-4,TA 4.40E+04 2.48 6130 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?¡ìC275, 2006 B13DE2M+C3H5-S<=>C8H131-5,3,TA 4.40E+04 2.48 6130 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?¡ìC275, 2006 C6H10D24+C2H3<=>C8H131-5,3,SA 8.80E+03 2.48 6130 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?¡ìC275, 2006 C4H6+C4H71-3<=>C8H131-5,3,PA 1.30E+03 2.48 8520 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?¡ìC275, 2006 C5H81-3+C3H5-S<=>C8H132-6,SA 8.80E+03 2.48 6130 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?¡ìC275, 2006 C4H6+C4H71-3<=>C8H132-6,PA 1.30E+03 2.48 8520 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?¡ìC275, 2006 C6H101-3,3<=>C2H3+C4H72-2 2.500E+15 0.0000 99500.0 !\AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH C6H10D24<=>C3H5-S+C3H5-S 2.500E+15 0.0000 99500.0 !\AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH C8H131-5,3-4,TA+HO2<=>C8H131-5,3-4,TAO+OH 1.64e+004 2.74 1144.38 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# C8H131-5,3,TA+HO2<=>C8H131-5,3,TAO+OH 1.64e+004 2.74 1144.38 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# C8H131-5,3,SA+HO2<=>C8H131-5,3,SAO+OH 1.64e+004 2.74 1144.38 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# C8H131-5,3,PA+HO2<=>C8H131-5,3,PAO+OH 1.64e+004 2.74 1144.38 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# C8H132-6,SA+HO2<=>C8H132-6,SAO+OH 1.64e+004 2.74 1144.38 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# C8H132-6,PA+HO2<=>C8H132-6,PAO+OH 1.64e+004 2.74 1144.38 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# C4H71-3+C2H3COCH3<=>C8H131-5,3-4,TAO 2.5E+10 0.0 10090 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C4H71-3+C2H3COCH3<=>C8H131-5,3,TAO 2.5E+10 0.0 10090 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C4H71-3+SC3H5CHO<=>C8H131-5,3,SAO 3.33E+10 0.0 6397 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C7H111-5,3,6P+CH2O<=>C8H131-5,3,PAO 1.00E+11 0.0 3496 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C4H71-3+SC3H5CHO<=>C8H132-6,SAO 3.33E+10 0.0 6397 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C7H111-5,1P+CH2O<=>C8H132-6,PAO 1.00E+11 0.0 3496 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. CC5H9-A+C2H2<=>C7H111-5,3,6P 1.32E+04 2.48 6130 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C5H92-5+C2H2<=>C7H111-5,1P 1.32E+04 2.48 6130 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. !______________________________________________________________________________ !\REACTIONCLASS: \RP_O2 \A \N \EA !______________________________________________________________________________ C4H71-4+O2<=>C4H6+HO2 1.0E+011 0.0 0.0 !\AUTHOR: !\REF: !JET SURF 2.0 C4H71-4+O2<=>C4H71-4O2 6.865E+016 -1.627 198.7 C4H71-4+HO2<=>C4H7O1-4+OH 7.000E+012 0.000 -1000.0 CH3O2+C4H71-4<=>CH3O+C4H7O1-4 7.000E+012 0.000 -1000.0 C4H71-4O2+H2<=>C4H71-4OOH+H 3.010E+013 0.000 26030.0 C4H71-4O2+HO2<=>C4H71-4OOH+O2 1.750E+010 0.000 -3275.0 C4H71-4O2+H2O2<=>C4H71-4OOH+HO2 2.400E+012 0.000 10000.0 C4H71-4O2+CH4<=>C4H71-4OOH+CH3 1.120E+013 0.000 24640.0 C4H71-4O2+CH3OH<=>C4H71-4OOH+CH2OH 6.300E+012 0.000 19360.0 C4H71-4O2+CH2O<=>C4H71-4OOH+HCO 5.600E+012 0.000 13600.0 C4H71-4O2+C2H6<=>C4H71-4OOH+C2H5 1.700E+013 0.000 20460.0 C4H71-4O2+CH3CHO<=>C4H71-4OOH+CH3CO 2.800E+012 0.000 13600.0 C4H71-4O2+C2H4<=>C4H71-4OOH+C2H3 1.130E+013 0.000 30430.0 C4H71-4O2+C3H6<=>C4H71-4OOH+C3H5-A 5.350E-002 4.207 13288.1 C4H71-4O2+C2H5CHO<=>C4H71-4OOH+C2H5CO 2.000E+011 0.000 9500.0 C4H71-4O2+C2H3CHO<=>C4H71-4OOH+C2H3CO 2.800E+012 0.000 13600.0 C4H71-4O2+C3H8<=>C4H71-4OOH+NC3H7 1.700E+013 0.000 20460.0 C4H71-4O2+C3H8<=>C4H71-4OOH+IC3H7 2.000E+012 0.000 17000.0 C4H71-4O2+CH3<=>C4H7O1-4+CH3O 7.000E+012 0.000 -1000.0 C4H71-4O2+C2H5<=>C4H7O1-4+C2H5O 7.000E+012 0.000 -1000.0 C4H71-4O2+IC3H7<=>C4H7O1-4+IC3H7O 7.000E+012 0.000 -1000.0 C4H71-4O2+NC3H7<=>C4H7O1-4+NC3H7O 7.000E+012 0.000 -1000.0 C4H71-4O2+C3H5-A<=>C4H7O1-4+C3H5O 7.000E+012 0.000 -1000.0 C4H71-4O2+PC4H9<=>C4H7O1-4+PC4H9O 7.000E+012 0.000 -1000.0 C4H71-4O2+SC4H9<=>C4H7O1-4+SC4H9O 7.000E+012 0.000 -1000.0 C4H71-4O2+C4H71-3<=>C4H7O1-4+C4H71-O 7.000E+012 0.000 -1000.0 C4H71-4OOH<=>C4H7O1-4+OH 1.500E+016 0.000 42500.0 C4H71-4O2+CH3O2=>C4H7O1-4+CH3O+O2 1.400E+016 -1.610 1860.0 C4H71-4O2+CH3CO3=>C4H7O1-4+CH3CO2+O2 1.400E+016 -1.610 1860.0 C4H71-4O2+C2H5O2=>C4H7O1-4+C2H5O+O2 1.400E+016 -1.610 1860.0 C4H71-4O2+NC3H7O2=>C4H7O1-4+NC3H7O+O2 1.400E+016 -1.610 1860.0 C4H71-4O2+IC3H7O2=>C4H7O1-4+IC3H7O+O2 1.400E+016 -1.610 1860.0 C4H71-4O2+C4H71-4O2=>C4H7O1-4+C4H7O1-4+O2 1.400E+016 -1.610 1860.0 C4H71-4O2+SC4H9O2=>C4H7O1-4+SC4H9O+O2 1.400E+016 -1.610 1860.0 C4H71-4O2<=>C4H61-3OOH4 4.009E+008 1.100 30100.0 C4H61-3OOH4<=>C2H3CHOCH2+OH 1.710E+009 1.060 10900.0 C4H61-3OOH4<=>C4H6O25+OH 1.720E+008 0.760 11100.0 C2H3CHOCH2+H=>C2H3+CH2CO+H2 5.000E+012 0.000 0.0 C2H3CHOCH2+O=>C2H3+CH2CO+OH 5.000E+012 0.000 0.0 C2H3CHOCH2+OH=>C2H3+CH2CO+H2O 5.000E+012 0.000 0.0 C2H3CHOCH2+HO2=>C2H3+CH2CO+H2O2 1.000E+013 0.000 15000.0 C2H3CHOCH2+CH3=>C2H3+CH2CO+CH4 2.000E+011 0.000 10000.0 C2H3CHOCH2+CH3O2=>C2H3+CH2CO+CH3O2H 1.000E+013 0.000 19000.0 C4H6O25+H<=>CH2CHCHCHO+H2 5.000E+012 0.000 0.0 C4H6O25+O<=>CH2CHCHCHO+OH 5.000E+012 0.000 0.0 C4H6O25+OH<=>CH2CHCHCHO+H2O 5.000E+012 0.000 0.0 C4H6O25+HO2<=>CH2CHCHCHO+H2O2 1.000E+013 0.000 15000.0 C4H6O25+CH3<=>CH2CHCHCHO+CH4 2.000E+011 0.000 10000.0 C4H6O25+CH3O2<=>CH2CHCHCHO+CH3O2H 1.000E+013 0.000 19000.0 C4H61-3OOH4+HO2<=>C4H6O1-3OOH4+OH 4.10E+03 2.740 1144.4 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM C4H61-3OOH4+HO2<=>C4H6O2-1OOH4+OH 4.10E+03 2.740 1144.4 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM C4H6O1-3OOH4<=>C2H3CHO+CH2O+OH 6.70E+39 -8.38 22782 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM C4H6O1-3OOH4<=>C2H3+HO2CH2CHO 2.67E+34 -6.63 22672 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM !______________________________________________________________________________ !\REACTIONCLASS: \RSP_O2 \A \N \EA !______________________________________________________________________________ C4H71-1+O2<=>C4H71-1O2 4.07E+27 -4.67 5222.0 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A C4H71-1O2<=>C3H6CHO-3+O 1.22E+29 -4.71 42340.0 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A C4H71-1O2<=>C2H5CHCO+OH 1.55E+24 -3.87 49850.0 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !______________________________________________________________________________ !\REACTIONCLASS: \RSV_O2 \A \N \EA !______________________________________________________________________________ C4H71-2+O2<=>C4H71-2O2 4.07E+27 -4.67 5222.0 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A C4H71-2O2<=>C2H5COCH2+O 1.22E+29 -4.71 42340.0 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A C4H72-2+O2<=>C4H72-2O2 4.07E+27 -4.67 5222.0 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A C4H72-2O2<=>CH3CHCOCH3+O 1.22E+29 -4.71 42340.0 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ !*******************************************H ADDITION*********************************************! C4H8-1+H<=>C2H4+C2H5 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 2.5500000E+006 1.9300000E+000 5.5640000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 2% PLOG / 1.0000000E-002 5.5600000E+006 1.8300000E+000 5.8020000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 2% PLOG / 1.0000000E-001 1.2100000E+009 1.1800000E+000 7.4720000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 1% PLOG / 1.0000000E+000 9.4700000E+016 -1.0300000E+000 1.3413000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 6% PLOG / 1.0000000E+001 4.5000000E+028 -4.2400000E+000 2.3618000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 7% PLOG / 1.0000000E+002 7.0200000E+032 -5.2200000E+000 3.1754000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 18% DUP C4H8-1+H<=>C2H4+C2H5 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 3.4500000E+007 1.8100000E+000 2.2630000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 0% PLOG / 1.0000000E-002 8.0600000E+007 1.7100000E+000 2.5220000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 0% PLOG / 1.0000000E-001 1.1800000E+010 1.1000000E+000 4.0770000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 2% PLOG / 1.0000000E+000 6.0200000E+015 -4.9000000E-001 8.4520000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 5% PLOG / 1.0000000E+001 7.5800000E+021 -2.1400000E+000 1.4245000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 6% PLOG / 1.0000000E+002 2.2900000E+021 -1.8700000E+000 1.7243000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 15% DUP C4H8-1+H<=>C3H6+CH3 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 7.8300000E+009 1.1700000E+000 1.4420000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 0% PLOG / 1.0000000E-002 3.3900000E+010 1.0000000E+000 1.8950000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 1% PLOG / 1.0000000E-001 3.7000000E+013 1.4000000E-001 4.1270000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 3% PLOG / 1.0000000E+000 4.5700000E+019 -1.5400000E+000 9.0610000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 5% PLOG / 1.0000000E+001 8.5700000E+023 -2.6600000E+000 1.4140000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 7% PLOG / 1.0000000E+002 1.3200000E+020 -1.4600000E+000 1.5383000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 20% DUP C4H8-1+H<=>C3H6+CH3 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 1.8000000E+006 1.7600000E+000 5.9000000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 2% PLOG / 1.0000000E-002 3.4600000E+006 1.6800000E+000 6.1000000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 2% PLOG / 1.0000000E-001 4.0200000E+008 1.1000000E+000 7.5740000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 1% PLOG / 1.0000000E+000 1.2100000E+016 -9.9000000E-001 1.3175000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 5% PLOG / 1.0000000E+001 7.1400000E+027 -4.2300000E+000 2.3319000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 7% PLOG / 1.0000000E+002 1.0000000E+033 -5.4900000E+000 3.1922000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 18% DUP C4H8-1+H<=>PC4H9 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 1.3500000E+015 -2.8100000E+000 1.5700000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 20% PLOG / 1.0000000E-002 5.2000000E+016 -2.9700000E+000 1.9920000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 21% PLOG / 1.0000000E-001 1.9100000E+021 -3.9700000E+000 4.6360000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 24% PLOG / 1.0000000E+000 1.9000000E+031 -6.4600000E+000 1.1968000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 28% PLOG / 1.0000000E+001 2.1000000E+040 -8.6000000E+000 2.1058000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 21% PLOG / 1.0000000E+002 1.4400000E+037 -7.2100000E+000 2.4896000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 15% DUP C4H8-1+H<=>PC4H9 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 4.3300000E+020 -4.1600000E+000 -2.6300000E+002 / ! FIT FROM 500-2000 K ERROR IN FIT 25% PLOG / 1.0000000E-002 1.7800000E+022 -4.3300000E+000 1.8600000E+002 / ! FIT FROM 500-2000 K ERROR IN FIT 26% PLOG / 1.0000000E-001 1.9800000E+026 -5.1800000E+000 2.5180000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 28% PLOG / 1.0000000E+000 3.7800000E+032 -6.6300000E+000 7.2650000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 28% PLOG / 1.0000000E+001 8.7900000E+034 -6.9100000E+000 1.0952000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 18% PLOG / 1.0000000E+002 7.8000000E+028 -4.7900000E+000 1.0355000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 9% DUP C4H8-1+H<=>SC4H9 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 4.0700000E+022 -4.5100000E+000 -7.7100000E+002 / ! FIT FROM 500-2000 K ERROR IN FIT 24% PLOG / 1.0000000E-002 3.9000000E+024 -4.7800000E+000 -3.4000000E+001 / ! FIT FROM 500-2000 K ERROR IN FIT 25% PLOG / 1.0000000E-001 2.0300000E+029 -5.8100000E+000 2.9700000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 26% PLOG / 1.0000000E+000 3.5300000E+034 -6.9500000E+000 7.5250000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 22% PLOG / 1.0000000E+001 1.1900000E+034 -6.4200000E+000 9.8100000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 12% PLOG / 1.0000000E+002 1.3700000E+026 -3.7900000E+000 8.0120000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 6% DUP C4H8-1+H<=>SC4H9 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 3.5200000E+012 -2.1500000E+000 1.4660000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 23% PLOG / 1.0000000E-002 1.0200000E+014 -2.2800000E+000 1.7990000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 23% PLOG / 1.0000000E-001 1.1600000E+018 -3.1300000E+000 4.0490000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 26% PLOG / 1.0000000E+000 5.2200000E+027 -5.5300000E+000 1.0963000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 31% PLOG / 1.0000000E+001 4.3300000E+037 -7.9200000E+000 2.0354000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 24% PLOG / 1.0000000E+002 2.2200000E+036 -7.0600000E+000 2.5203000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 15% DUP C4H8-2+H<=>C2H4+C2H5 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 8.9600000E+006 1.8600000E+000 6.2090000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 3% PLOG / 1.0000000E-002 1.9200000E+007 1.7700000E+000 6.4430000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 3% PLOG / 1.0000000E-001 3.9700000E+009 1.1100000E+000 8.0970000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 1% PLOG / 1.0000000E+000 3.0100000E+017 -1.0900000E+000 1.4023000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 5% PLOG / 1.0000000E+001 1.8800000E+029 -4.3300000E+000 2.4297000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 6% PLOG / 1.0000000E+002 5.1500000E+033 -5.3900000E+000 3.2601000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 19% C4H8-2+H<=>C3H6+CH3 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 6.3900000E+009 1.2900000E+000 1.8340000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 0% PLOG / 1.0000000E-002 2.6000000E+010 1.1200000E+000 2.2670000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 1% PLOG / 1.0000000E-001 2.4800000E+013 2.9000000E-001 4.4560000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 3% PLOG / 1.0000000E+000 2.9100000E+019 -1.3900000E+000 9.3650000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 5% PLOG / 1.0000000E+001 6.1300000E+023 -2.5300000E+000 1.4463000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 7% PLOG / 1.0000000E+002 1.2300000E+020 -1.3500000E+000 1.5762000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 19% C4H8-2+H<=>PC4H9 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 3.9000000E+014 -2.5500000E+000 1.7290000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 22% PLOG / 1.0000000E-002 1.4100000E+016 -2.7100000E+000 2.1330000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 22% PLOG / 1.0000000E-001 4.3100000E+020 -3.6900000E+000 4.7190000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 25% PLOG / 1.0000000E+000 4.0300000E+030 -6.1700000E+000 1.2020000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 29% PLOG / 1.0000000E+001 5.1900000E+039 -8.3300000E+000 2.1137000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 22% PLOG / 1.0000000E+002 5.1700000E+036 -6.9800000E+000 2.5063000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 15% C4H8-2+H<=>SC4H9 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 8.3400000E+021 -4.2100000E+000 -6.0200000E+002 / ! FIT FROM 500-2000 K ERROR IN FIT 25% PLOG / 1.0000000E-002 6.7900000E+023 -4.4600000E+000 8.2000000E+001 / ! FIT FROM 500-2000 K ERROR IN FIT 26% PLOG / 1.0000000E-001 2.8500000E+028 -5.4700000E+000 3.0030000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 28% PLOG / 1.0000000E+000 5.4500000E+033 -6.6100000E+000 7.5590000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 24% PLOG / 1.0000000E+001 2.3300000E+033 -6.1100000E+000 9.8930000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 14% PLOG / 1.0000000E+002 3.2700000E+025 -3.5100000E+000 8.1450000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 7% C4H8-1+H<=>C4H8-2+H 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 2.9800000E+007 1.8600000E+000 3.5750000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 2% PLOG / 1.0000000E-002 6.1100000E+007 1.7700000E+000 3.7940000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 2% PLOG / 1.0000000E-001 4.7800000E+009 1.2400000E+000 5.1520000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 0% PLOG / 1.0000000E+000 1.0200000E+015 -2.5000000E-001 9.2330000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 3% PLOG / 1.0000000E+001 6.5100000E+020 -1.8200000E+000 1.4806000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 5% PLOG / 1.0000000E+002 4.4400000E+019 -1.3700000E+000 1.7409000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 16% DUP C4H8-1+H<=>C4H8-2+H 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 1.5500000E+004 2.3200000E+000 7.0490000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 4% PLOG / 1.0000000E-002 2.3600000E+004 2.2700000E+000 7.1770000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 4% PLOG / 1.0000000E-001 6.6000000E+005 1.8600000E+000 8.2010000E+003 / ! FIT FROM 500-2000 K ERROR IN FIT 2% PLOG / 1.0000000E+000 1.1500000E+012 1.1000000E-001 1.2789000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 3% PLOG / 1.0000000E+001 8.8000000E+023 -3.1700000E+000 2.2546000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 6% PLOG / 1.0000000E+002 3.7200000E+031 -5.1600000E+000 3.2234000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 15% DUP SC4H9<=>PC4H9 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 9.6000000E+037 -1.1040000E+001 3.8840000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 43% PLOG / 1.0000000E-002 6.0500000E+040 -1.1260000E+001 3.9461000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 44% PLOG / 1.0000000E-001 1.6400000E+047 -1.2490000E+001 4.3112000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 46% PLOG / 1.0000000E+000 6.5300000E+055 -1.4270000E+001 5.0351000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 40% PLOG / 1.0000000E+001 2.1300000E+056 -1.3710000E+001 5.4866000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 23% PLOG / 1.0000000E+002 6.0200000E+045 -1.0070000E+001 5.3399000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 10% PC4H9<=>C2H4+C2H5 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 3.4400000E+034 -8.1000000E+000 2.8397000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 35% PLOG / 1.0000000E-002 1.1100000E+039 -9.0500000E+000 3.1891000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 34% PLOG / 1.0000000E-001 7.7400000E+042 -9.7800000E+000 3.5771000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 29% PLOG / 1.0000000E+000 7.4700000E+043 -9.6700000E+000 3.8722000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 20% PLOG / 1.0000000E+001 2.0600000E+039 -7.9700000E+000 3.8955000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 10% PLOG / 1.0000000E+002 1.4800000E+029 -4.7100000E+000 3.5950000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 6% PC4H9<=>C3H6+CH3 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 3.7100000E+025 -5.8100000E+000 3.4965000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 24% PLOG / 1.0000000E-002 1.8500000E+027 -6.0100000E+000 3.5481000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 25% PLOG / 1.0000000E-001 2.4600000E+032 -7.1600000E+000 3.8637000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 28% PLOG / 1.0000000E+000 2.0500000E+042 -9.6100000E+000 4.6415000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 29% PLOG / 1.0000000E+001 4.9800000E+048 -1.0970000E+001 5.4456000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 19% PLOG / 1.0000000E+002 2.2300000E+042 -8.6800000E+000 5.6601000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 14% SC4H9<=>C2H4+C2H5 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 8.3000000E+025 -5.7500000E+000 3.9343000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 24% PLOG / 1.0000000E-002 4.1200000E+027 -5.9400000E+000 3.9859000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 25% PLOG / 1.0000000E-001 5.5700000E+032 -7.1000000E+000 4.3029000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 28% PLOG / 1.0000000E+000 4.5400000E+042 -9.5400000E+000 5.0839000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 29% PLOG / 1.0000000E+001 1.0600000E+049 -1.0900000E+001 5.8899000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 18% PLOG / 1.0000000E+002 9.9400000E+042 -8.7000000E+000 6.1203000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 15% SC4H9<=>C3H6+CH3 1.0000000E+000 1.0000000E+000 1.0000000E+000 !\AUTHOR: !\REF: PLOG / 1.0000000E-003 2.8900000E+040 -9.7600000E+000 3.3601000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 32% PLOG / 1.0000000E-002 1.8000000E+044 -1.0500000E+001 3.7007000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 30% PLOG / 1.0000000E-001 2.5100000E+046 -1.0730000E+001 4.0237000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 23% PLOG / 1.0000000E+000 4.7400000E+044 -9.8500000E+000 4.1841000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 15% PLOG / 1.0000000E+001 3.7900000E+037 -7.4400000E+000 4.0604000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 8% PLOG / 1.0000000E+002 4.7900000E+026 -4.0100000E+000 3.6898000E+004 / ! FIT FROM 500-2000 K ERROR IN FIT 6% !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\OH \A \N \EA !______________________________________________________________________________ C4H71-1OH+H<=>PC4H8OH-1 4267949684205.41 0.492750689836384 4444.57662660868 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 NC3H7CHO+H<=>PC4H8OH-1 9.8E+10 1.19205556991972 8785.56579045593 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C2H3OH+C2H5<=>PC4H8OH-1 3.0E+06 1.8344227669761 7337.92313843988 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C4H8-1+OH<=>PC4H8OH-2 2.1E+06 1.80584359238537 -3292.33399356593 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C4H71-1OH+H<=>PC4H8OH-2 1.6E+10 1.11403297478319 4389.23773365885 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C4H72-1OH+H<=>PC4H8OH-2 2.7E+11 -0.134331624130482 1584.65884107689 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C3H6+CH2OH<=>PC4H8OH-3 7.0E+03 2.42680725691275 7063.5142949433 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C4H71-4OH+H<=>PC4H8OH-3 1.5E+11 0.88281161510281 2750.62938509725 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 SC4H8OH-1<=>PC4H8OH-3 2.9E+08 1.37714323923115 37865.9705441062 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C3H6+CH2OH<=>PC4H8OH-4 7.0E+03 2.42680725691275 7063.5142949433 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C4H71-4OH+H<=>PC4H8OH-4 1.5E+11 0.88281161510281 2750.62938509725 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 SC4H8OH-1<=>PC4H8OH-4 2.9E+08 1.37714323923115 37865.9705441062 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 NC3H7CHO+H<=>PC4H9O 4.7E+09 1.43469379654107 4357.89006047953 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 NC3H7+CH2O<=>PC4H9O 5.0E+03 2.42516348673951 3238.89516310988 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C4H71-2OH+H<=>SC4H8OH-2 1.4E+08 1.51550214630697 218.841417907051 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C2H5COCH3+H<=>SC4H8OH-2 7.0E+07 1.80134205573461 13223.1219632522 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C4H8-1+OH<=>SC4H8OH-1 7E+05 1.80188194674497 -3290.24380570477 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C2H3OH+C2H5<=>SC4H8OH-1 6.4E+06 1.67089578770901 10270.2427563368 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C4H8-2+OH<=>SC4H8OH-3 1.4E+06 1.80188194674497 -3290.24380570477 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 SC3H5OH+CH3<=>SC4H8OH-3 6.4E+06 1.67089578770901 10270.2427563368 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C2H5COCH3+H<=>SC4H9O 2.7E+07 1.75632567406421 6206.15193211754 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C2H5CHO+CH3<=>SC4H9O 1.2E+04 2.28382558987551 7978.10227873491 !\AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?¡ìC526 C4H71-4OH+OH<=>C4H64,2-1OH+H2O 2.020E+006 2.200 -437.2 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH C4H71-4OH+HO2<=>C4H64,2-1OH+H2O2 3.91E-01 3.97 11702 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH !______________________________________________________________________________ !\REACTIONCLASS: \PC4H8OH-2_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ PC4H8OH-2+O2<=>PC4H8OH-2O2 3.60E+12 0.0 0.0 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PC4H8OH-2O2<=>SQC4H8OP 2.91E+12 -0.226 22300 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PC4H8OH-2O2<=>C4H72-1OH+HO2 3.64E+14 -0.711 32710 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PC4H8OH-2O2<=>C4H71-1OH+HO2 2.44E+13 -0.253 32590 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SQC4H8OP=>C2H5CHO+CH2O+OH 5.36E+12 -0.080 10790 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PC4H8OH-2O2<=>NC4KET21OH+OH 1.49E+09 0.109 41390 !\AUTHOR: !\REF: !DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH SC4H8OH-1 SYSTEM) C4H72-1OH+OH<=>C4H64,2-1OH+H2O 2.02E+06 2.200 -436.92 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) C4H72-1OH+OH<=>C4H63,1-1OH+H2O 2.69E+06 2.200 -436.92 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) C4H72-1OH+HO2<=>C4H64,2-1OH+H2O2 1.725E-01 4.00 12103 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) C4H72-1OH+HO2<=>C4H63,1-1OH+H2O2 2.30E-01 4.00 12103 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) C4H71-1OH+OH<=>C4H63,1-1OH+H2O 2.020E+006 2.200 -437.2 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH C4H71-1OH+HO2<=>C4H63,1-1OH+H2O2 3.91E-01 3.97 11702 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH C4H64,2-1OH<=>C4H6+OH 7.035E+16 -1.012 3.607E+04 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?¡ìC2055 C4H63,1-1OH<=>C4H5OH-13+H 7.722E+12 0.488 4.394E+04 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?¡ìC2055 C4H5OH-13<=>C4H5-N+OH 5.610E+21 -1.612 1.060E+05 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?¡ìC2055 C4H5OH-13<=>C2H3+CH2CHO 2.816E+24 -2.381 9.013E+04 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?¡ìC2055 NC4KET21OH+OH<=>C2H4COCH2OH+H2O 8.450E+011 0.000 -228.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+HO2<=>C2H4COCH2OH+H2O2 2.000E+011 0.000 8698.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+O<=>C2H4COCH2OH+OH 3.070E+013 0.000 3400.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+H<=>C2H4COCH2OH+H2 4.460E+006 2.000 3200.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+O2<=>C2H4COCH2OH+HO2 1.550E+013 0.000 41970.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+CH3<=>C2H4COCH2OH+CH4 1.740E+000 3.460 3680.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+CH3O<=>C2H4COCH2OH+CH3OH 1.450E+011 0.000 2771.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+CH3O2<=>C2H4COCH2OH+CH3O2H 2.000E+012 0.000 15250.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+C2H3<=>C2H4COCH2OH+C2H4 3.000E+011 0.000 3400.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+C2H5<=>C2H4COCH2OH+C2H6 3.000E+010 0.000 8600.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS C2H4COCH2OH<=>CH3CHCO+CH2OH 9.440E+029 -4.93 38330 !\AUTHOR: !\REF:ANALOGY WITH SC4H9<=>C3H6+CH3 PC4H8OH-2O2<=>SQC4H7OHP-4 1.439E+007 1.400 20800.0 !\AUTHOR: !\REF:SHARMA SQC4H7OHP-4<=>CY(CCCO)COH+OH 2.440E+009 0.780 18000.0 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) SQC4H7OHP-4=>OH+HOCH2CHO+C2H4 3.080E+008 1.500 23500.0 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) CY(CCCO)COH+H=>C2H4+HOCH2CO+H2 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+O=>C2H4+HOCH2CO+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+OH=>C2H4+HOCH2CO+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+HO2=>C2H4+HOCH2CO+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+CH3=>C2H4+HOCH2CO+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+CH3O2=>C2H4+HOCH2CO+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+H=>CH2O+CH2CCH2OH+H2 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+O=>CH2O+CH2CCH2OH+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+OH=>CH2O+CH2CCH2OH+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+HO2=>CH2O+CH2CCH2OH+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+CH3=>CH2O+CH2CCH2OH+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+CH3O2=>CH2O+CH2CCH2OH+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE HOCH2CO<=>CH2OH+CO 1.070E+012 0.630 16900.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CO<=>CH3+CO SQC4H7OHP-4+O2<=>SQC4H7OHP-4O2 3.433E+016 -1.627 198.7 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 SQC4H7OHP-4O2<=>C4H6OHOOH1-4-3+HO2 1.440E+007 1.380 28900.0 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 SQC4H7OHP-4O2<=>NC4KET24OH-1+OH 5.790E+001 2.900 17000.0 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 C4H6OHOOH1-4-3=>C2H3CHO+CH2OH+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 C4H6OHOOH1-4-3=>HOCH2CHO+C2H3+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 NC4KET24OH-1=>CH2O+HOCH2COCH2+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 HOCH2CHO+O2<=>HOCH2CO+HO2 3.010E+013 0.000 39150.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+O<=>HOCH2CO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+H<=>HOCH2CO+H2 1.310E+005 2.580 1220.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+OH<=>HOCH2CO+H2O 3.370E+012 0.000 -619.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+HO2<=>HOCH2CO+H2O2 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+CH3<=>HOCH2CO+CH4 7.080E-004 4.580 1966.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+CH3O2<=>HOCH2CO+CH3O2H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+CH3CO3<=>HOCH2CO+CH3CO3H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !______________________________________________________________________________ !\REACTIONCLASS: \SC4H8OH-1_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ SC4H8OH-1+O2<=>SC4H8OH-1O2 3.60E+12 0.0 0.0 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-1O2<=>PQC4H8OS 9.30E+10 -0.036 22890 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-1O2<=>NC4KET12OH+OH 1.49E+09 0.109 41390 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PQC4H8OS=>C2H5CHO+CH2O+OH 6.70E+39 -8.38 22782 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PQC4H8OS=>C2H5+HO2CH2CHO 2.67E+34 -6.63 22672 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-1O2<=>C4H71-2OH+HO2 2.44E+13 -0.253 32590 !\AUTHOR: !\REF:DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH PC4H8OH-2 SYSTEM) SC4H8OH-1O2<=>PQC4H7OHS-3 1.360E+007 1.300 18200.0 !\AUTHOR: !\REF:SHARMA PQC4H7OHS-3<=>CCY(COCC)OH+OH 2.590E+009 0.690 16000.0 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) PQC4H7OHS-3=>OH+CH2O+SC3H5OH 1.230E+009 1.300 24900.0 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) C4H71-2OH+OH<=>C4H63,1-2OH+H2O 2.020E+006 2.200 -437.2 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH C4H71-2OH+HO2<=>C4H63,1-2OH+H2O2 3.91E-01 3.97 11702 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH C4H63,1-2OH<=>C4H612+OH 7.035E+16 -1.012 3.607E+04 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?¡ìC2055 NC4KET12OH+H<=>C2H5CHOHCO+H2 1.000E+005 2.580 1220.0 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. NC4KET12OH+OH<=>C2H5CHOHCO+H2O 1.700E+012 0.000 -619.0 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. NC4KET12OH+O<=>C2H5CHOHCO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. NC4KET12OH+HO2<=>C2H5CHOHCO+H2O2 0.950E+004 2.70 11520.0 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. NC4KET12OH+CH3<=>C2H5CHOHCO+CH4 1.420E-003 4.580 1966.0 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. NC4KET12OH+C2H5<=>C2H5CHOHCO+C2H6 7.360E+004 2.000 5917.09 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. NC4KET12OH+CH3O<=>C2H5CHOHCO+CH3OH 1.000E+012 0.000 3300.0 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. NC4KET12OH+CH3O2<=>C2H5CHOHCO+CH3O2H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. NC4KET12OH+O2<=>C2H5CHOHCO+HO2 9.030E+013 0.000 43320.0 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. NC4KET12OH+C2H3<=>C2H5CHOHCO+C2H4 3.256E+005 2.000 3965.69 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. NC4KET12OH+C2H5O<=>C2H5CHOHCO+C2H5OH 6.030E+011 0.000 3300.00 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. C2H5CHOHCO<=>C3H6OH1-1+CO 5.78E+014 0.00 16843.51 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?¡ìC286. C3H6OH1-1<=>C2H5CHO+H 8.981E11 0.271 3.299E+04 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. C2H3OH+CH3<=>C3H6OH1-1 2.040E+040 -8.250 24214.0 !\AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7 DUP C2H3OH+CH3<=>C3H6OH1-1 1.660E+021 -3.170 10241.0 !\AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7 DUP CCY(COCC)OH+H=>OH+C2H3COCH3+H2 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+O=>OH+C2H3COCH3+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+OH=>OH+C2H3COCH3+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+HO2=>OH+C2H3COCH3+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3=>OH+C2H3COCH3+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3O2=>OH+C2H3COCH3+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+H=>OH+SC3H5CHO+H2 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+O=>OH+SC3H5CHO+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+OH=>OH+SC3H5CHO+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+HO2=>OH+SC3H5CHO+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3=>OH+SC3H5CHO+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3O2=>OH+SC3H5CHO+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+H=>C2H3OH+CH3CO+H2 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+O=>C2H3OH+CH3CO+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+OH=>C2H3OH+CH3CO+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+HO2=>C2H3OH+CH3CO+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3=>C2H3OH+CH3CO+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3O2=>C2H3OH+CH3CO+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+H=>HCO+SC3H5OH+H2 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+O=>HCO+SC3H5OH+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+OH=>HCO+SC3H5OH+H2O 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+HO2=>HCO+SC3H5OH+H2O2 1.000E+013 0.000 15000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3=>HCO+SC3H5OH+CH4 2.000E+011 0.000 10000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3O2=>HCO+SC3H5OH+CH3O2H 1.000E+013 0.000 19000.0 !\AUTHOR: !\REF:WESTBROOK ESTIMATE PQC4H7OHS-3+O2<=>PQC4H7OHS-3O2 1.744E+014 -0.816 -536.5 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 PQC4H7OHS-3O2<=>NC4KET13OH-2+OH 1.090E+004 2.400 19900.0 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 NC4KET13OH-2=>CH3CHO+HOCHCHO+OH 1.050E+016 0.000 43000.0 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 PQC4H7OHS-3O2<=>C4H7O2-1,3OOH 2.91E+12 -0.226 22300 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PQC4H7OHS-3O2<=>C4H6OHOOH1-3-4+HO2 3.64E+14 -0.711 32710 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PQC4H7OHS-3O2<=>C4H6OHOOH2-2-1+HO2 2.44E+13 -0.253 32590 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. C4H7O2-1,3OOH=>C3KET12+CH2O+OH 5.36E+12 -0.080 10790 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. C4H7O2-1,3OOH=>HO2CH2CHO+CH3CHO+OH 6.70E+39 -8.38 22782 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PQC4H7OHS-3O2<=>NC4KET24OH-3+OH 1.49E+09 0.109 41390 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. HOCHCHO+O<=>CHOCHO+OH 1.460E-003 4.730 1727.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O HOCHCHO+OH<=>CHOCHO+H2O 5.810E-003 4.280 -3560.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O HOCHCHO+H<=>CHOCHO+H2 9.450E+002 3.140 8701.1 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O HOCHCHO+HO2<=>CHOCHO+H2O2 6.470E-007 5.300 10533.1 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O HOCHCHO+CH3<=>CHOCHO+CH4 2.035E+000 3.570 7721.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O HOCHCHO+CH3O2<=>CHOCHO+CH3O2H 3.236E-007 5.300 10533.1 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O C4H6OHOOH1-3-4=>CH2O+PC3H4OH-3+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 C4H6OHOOH2-2-1=>CH2O+PC3H4OH-1+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 NC4KET24OH-3=>CH2O+CH3COCHOH+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 PC3H4OH-3<=>C2H3CHO+H 5.690E+052 -13.380 45049.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-3<=>C3H5O 5.480E+045 -11.630 44328.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-3<=>CH2CCH2OH 2.650E+036 -8.860 51019.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-3+O2<=>C2H3CHO+HO2 5.260E+017 -1.638 869.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-1<=>CH3CHCO+H 5.690E+052 -13.380 45049.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-1<=>PC3H4OH-2 2.650E+036 -8.860 51019.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-1+O2<=>CH3CHCO+HO2 5.260E+017 -1.638 869.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS CH3COCHOH<=>CH3COCHO+H 5.690E+052 -13.380 45049.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS CH3COCHOH<=>CH3COCH2O 5.480E+045 -11.630 44328.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS CH3COCHOH+O2<=>CH3COCHO+HO2 5.260E+017 -1.638 869.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS !______________________________________________________________________________ !\REACTIONCLASS: \SC4H8OH-3_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ SC4H8OH-3+O2<=>SC4H8OH-3O2 3.60E+12 0.0 0.0 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-3O2<=>SQC4H8OS 2.91E+12 -0.226 22300 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-3O2<=>C4H71-3OH+HO2 3.64E+14 -0.711 32710 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-3O2<=>C4H72-2OH+HO2 2.44E+13 -0.253 32590 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SQC4H8OS=>CH3CHO+CH3CHO+OH 2.68E+13 -0.080 10790 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-3O2<=>NC4KET23OH+OH 1.49E+09 0.109 41390 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-3O2<=>SQC4H7OHS-4 1.439E+007 1.400 20800.0 !\AUTHOR: !\REF:SHARMA SQC4H7OHS-4<=>CCY(COCC)OH+OH 2.440E+009 0.780 18000.0 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) SQC4H7OHS-4=>OH+CH3CHO+C2H3OH 3.080E+008 1.500 23500.0 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) C4H71-3OH+OH<=>C4H63,1-3OH+H2O 2.020E+006 2.200 -437.2 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH C4H71-3OH+HO2<=>C4H63,1-3OH+H2O2 3.91E-01 3.97 11702 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH C4H72-2OH+OH<=>C4H63,1-3OH+H2O 2.020E+006 2.200 -437.2 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH C4H72-2OH+HO2<=>C4H63,1-3OH+H2O2 3.91E-01 3.97 11702 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH C4H63,1-3OH<=>C4H6+OH 7.035E+16 -1.012 3.607E+04 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?¡ìC2055 NC4KET23OH+OH<=>CH3COCOHCH3+H2O 8.450E+011 0.000 -228.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+HO2<=>CH3COCOHCH3+H2O2 2.000E+011 0.000 8698.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+O<=>CH3COCOHCH3+OH 3.070E+013 0.000 3400.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+H<=>CH3COCOHCH3+H2 4.460E+006 2.000 3200.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+O2<=>CH3COCOHCH3+HO2 1.550E+013 0.000 41970.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+CH3<=>CH3COCOHCH3+CH4 1.740E+000 3.460 3680.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+CH3O<=>CH3COCOHCH3+CH3OH 1.450E+011 0.000 2771.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+CH3O2<=>CH3COCOHCH3+CH3O2H 2.000E+012 0.000 15250.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+C2H3<=>CH3COCOHCH3+C2H4 3.000E+011 0.000 3400.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+C2H5<=>CH3COCOHCH3+C2H6 3.000E+010 0.000 8600.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS CH3COHCO+CH3<=>CH3COCOHCH3 1.230E+011 0.000 7800.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS CH3COHCO+OH<=>SC2H4OH+CO2 1.730E+012 0.000 -1010.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS CH3COHCO+H<=>SC2H4OH+CO 4.400E+012 0.000 1459.0 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS SQC4H7OHS-4+O2<=>SQC4H7OHS-4O2 3.433E+016 -1.627 198.7 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 SQC4H7OHS-4O2<=>NC4KET24OH-3+OH 5.790E+001 2.900 17000.0 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 SQC4H7OHS-4O2<=>C4H7O2-1,3OOH 9.30E+10 -0.036 22890 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SQC4H7OHS-4O2<=>C4H6OHOOH1-2-3+HO2 2.44E+13 -0.253 32590 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SQC4H7OHS-4O2<=>NC4KET13OH-2+OH 1.49E+09 0.109 41390 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. C4H6OHOOH1-2-3=>CH2COHCHO+CH3+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 C4H6OHOOH1-2-3=>CH3CHO+SC2H2OH+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 SC2H2OH+HCO<=>CH2COHCHO 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+H<=>CH2COHCO+H2 1.340E+013 0.000 3300.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+O<=>CH2COHCO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+OH<=>CH2COHCO+H2O 9.240E+006 1.500 -962.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+O2<=>CH2COHCO+HO2 1.005E+013 0.000 40700.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+HO2<=>CH2COHCO+H2O2 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+CH3<=>CH2COHCO+CH4 2.608E+006 1.780 5911.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+C2H3<=>CH2COHCO+C2H4 1.740E+012 0.000 8440.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+CH3O<=>CH2COHCO+CH3OH 1.000E+012 0.000 3300.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+CH3O2<=>CH2COHCO+CH3O2H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS SC2H2OH+CO<=>CH2COHCO 1.510E+011 0.000 4810.0 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS SC2H2OH<=>CH2CO+H 5.690E+052 -13.380 45049.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS SC2H2OH<=>HCCOH+H 5.400E+046 -11.630 44323.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS SC2H2OH<=>C2H2OH 2.650E+036 -8.860 51019.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS SC2H2OH+O2<=>CH2CO+HO2 5.260E+017 -1.638 869.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS SC2H2OH+O2<=>HCCOH+HO2 5.512E+003 2.495 -414.0 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !______________________________________________________________________________ C4H8-1+O<=>NC3H7+HCO 7.450E+006 1.880 183.0 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O C4H8-1+O=>CH2CO+C2H5+H 3.050E+006 1.880 183.0 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O C4H8-1+O=>C2H5CHCO+H+H 3.050E+006 1.880 183.0 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O C4H8-2+O<=>CH3+C2H5CO 7.450E+006 1.880 183.0 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O C4H8-2+O=>CH2CO+C2H5+H 3.050E+006 1.880 183.0 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O C4H8-2+O=>C2H5CHCO+H+H 3.050E+006 1.880 183.0 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA !______________________________________________________________________________ SC4H9O2<=>C4H8-2+HO2 7.25E+09 0.8 29900 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) DUP SC4H9O2<=>C4H8-2+HO2 1.70E+10 0.67 30700 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) DUP C4H8OOH1-2<=>C4H8-1+HO2 1.0 1.0 1.0 !\AUTHOR: !\REF:VILLANO PLOG / 1.000E-002 1.090E+013 -1.38 9113. / !FIT FROM: 800-2000 K ERROR IN FIT: 10% PLOG / 1.000E-001 2.930E+018 -2.60 13142. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 1.000E+000 7.800E+024 -4.05 18999. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 2.000E+000 1.760E+026 -4.32 20657. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 5.000E+000 7.860E+026 -4.35 22246. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 1.000E+001 1.730E+026 -4.06 22736. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 3.000E+001 1.390E+023 -3.04 22032. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 5.000E+001 1.450E+021 -2.43 21227. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% C4H8-1+HO2<=>C4H8OOH2-1 1.46E-01 3.45 5798 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?¡ìC10225 PLOG/ 0.0133 9.74E+05 0.41 7570/ PLOG/ 1.0000 8.43E+14 -1.76 12124/ PLOG/ 10.0000 1.82E+20 -3.03 16135/ PLOG/ 100.0000 8.79E+17 -2.04 17111/ C4H8-1+HO2<=>C4H8O1-2+OH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?¡ìC10225 PLOG/ 0.0133 2.96E+03 2.45 12199/ PLOG/ 1.0000 1.69E+10 0.51 16606/ PLOG/ 10.0000 2.19E+17 -1.48 22209/ PLOG/ 100.0000 2.73E+21 -2.51 27857/ C4H8OOH2-1<=>C4H8O1-2+OH 3.92E+06 1.65 12124 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?¡ìC10225 PLOG/ 0.0133 2.75E+22 -4.39 12349/ PLOG/ 1.0000 2.44E+29 -5.90 17573/ PLOG/ 10.0000 1.52E+30 -5.84 19702/ PLOG/ 100.0000 1.93E+20 -2.66 16454/ C4H8-2+HO2<=>C4H8OOH2-3 9.55E+03 2.58 10347 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?¡ìC10225 PLOG/ 0.0133 2.53E+12 -1.27 10098/ PLOG/ 1.0000 1.34E+11 -0.48 8480/ PLOG/ 10.0000 1.93E+17 -2.04 12122/ PLOG/ 100.0000 4.45E+19 -2.45 14812/ C4H8-2+HO2<=>C4H8O2-3+OH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?¡ìC10225 PLOG/ 0.0133 7.65E+05 1.92622 10745/ PLOG/ 1.0000 1.79E+08 1.25089 12370/ PLOG/ 10.0000 1.75E+15 -0.74 17220/ PLOG/ 100.0000 8.37E+20 -2.28314 22838/ C4H8OOH2-3<=>C4H8O2-3+OH 1.05E+10 0.68 11964 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?¡ìC10225 PLOG/ 0.0133 3.02E+19 -3.51 9746/ PLOG/ 1.0000 6.37E+24 -4.55 13480/ PLOG/ 10.0000 1.39E+28 -5.25 16470/ PLOG/ 100.0000 1.54E+27 -4.69 17832/ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\RO2 \A \N \EA !______________________________________________________________________________ C4H8-1+CH3O2<=>C4H8O1-2+CH3O 1.000E+012 0.000 14340.0 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975). C4H8-2+CH3O2<=>C4H8O2-3+CH3O 5.620E+011 0.000 12310.0 !\AUTHOR: !\REF:IN ARAMCO (SEATTLE, AUGUST, 1988) !------------------------------------------------------------------------------ !\ENDSUBMECH: \C4H8-1\C4H8-2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C4H6 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C4H6<=>C4H5-I+H 5.700E+036 -6.270 112353.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H6<=>C4H5-N+H 5.300E+044 -8.620 123608.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H6<=>C4H4+H2 2.500E+015 0.000 94700.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 H2CC+C2H4<=>C4H6 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C4H6+H<=>C4H5-N+H2 1.330E+006 2.530 12240.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H5-N+HO2<=>C4H6+O2 6.000E+011 0.000 0.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+O<=>C4H5-N+OH 7.500E+006 1.900 3740.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+OH<=>C4H5-N+H2O 6.200E+006 2.000 3430.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H5-N+H2O2<=>C4H6+HO2 1.210E+010 0.000 -596.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+CH3<=>C4H5-N+CH4 2.000E+014 0.000 22800.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+C2H3<=>C4H5-N+C2H4 5.000E+013 0.000 22800.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+C3H3<=>C4H5-N+C3H4-A 1.000E+013 0.000 22500.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+C3H5-A<=>C4H5-N+C3H6 1.000E+013 0.000 22500.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+H<=>C4H5-I+H2 6.650E+005 2.530 9240.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H5-I+HO2<=>C4H6+O2 6.000E+011 0.000 0.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+O<=>C4H5-I+OH 7.500E+006 1.900 3740.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+OH<=>C4H5-I+H2O 3.100E+006 2.000 430.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H5-I+H2O2<=>C4H6+HO2 1.210E+010 0.000 -596.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+CH3<=>C4H5-I+CH4 1.000E+014 0.000 19800.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+C2H3<=>C4H5-I+C2H4 2.500E+013 0.000 19800.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+C3H3<=>C4H5-I+C3H4-A 5.000E+012 0.000 19500.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+C3H5-A<=>C4H5-I+C3H6 5.000E+012 0.000 19500.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\H \A \N \EA !______________________________________________________________________________ C4H6+H<=>C2H4+C2H3 1.460E+030 -4.340 21647.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR PLOG/ 1.0000 1.460E+030 -4.340 21647.0/ PLOG/ 10.0000 5.450E+030 -4.510 21877.0/ C4H6+H<=>C3H4-P+CH3 2.000E+012 0.000 7000.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR C4H6+H<=>C3H4-A+CH3 2.000E+012 0.000 7000.0 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\O \A \N \EA !______________________________________________________________________________ C4H6+O<=>C2H2+C2H4O1-2 1.000E+008 1.450 -860.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6+O<=>SC3H5CO+H 5.000E+007 1.450 -860.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6+O<=>CH2CHCHCHO+H 4.500E+008 1.450 -860.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\OH \A \N \EA !______________________________________________________________________________ C4H6+OH<=>C2H3CHO+CH3 1.370e+12 0.00 -1040.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6+OH<=>C3H5-A+CH2O 1.370e+12 0.00 -1040.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA !______________________________________________________________________________ C4H6+HO2<=>C4H6O25+OH 1.200E+012 0.000 14000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6+HO2<=>C2H3CHOCH2+OH 4.800E+012 0.000 14000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !============================================================================== !\SUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C4H6O25<=>C4H4O+H2 5.300E+012 0.000 48500.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C2H3CHOCH2<=>C4H6O23 2.000E+014 0.000 50600.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6O23<=>SC3H5CHO 1.950E+013 0.000 49400.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6O23<=>C2H4+CH2CO 5.750E+015 0.000 69300.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6O23<=>C2H2+C2H4O1-2 1.000E+016 0.000 75800.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !============================================================================== !\ENDSUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 !============================================================================== !============================================================================== !\SUBSPECIES: \FURAN !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C4H4O<=>CO+C3H4-P 1.780E+015 0.000 77500.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H4O<=>C2H2+CH2CO 5.010E+014 0.000 77500.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !============================================================================== !\ENDSUBSPECIES: FURAN !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C2H3+C2H2<=>C4H4+H 7.200E+013 -0.480 6100.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. PLOG/ 0.0132 7.200E+013 -0.480 6100.0/ PLOG/ 0.0263 5.000E+014 -0.710 6700.0/ PLOG/ 0.1200 4.600E+016 -1.250 8400.0/ PLOG/ 1.0000 2.000E+018 -1.680 10600.0/ PLOG/ 10.0000 4.900E+016 -1.130 11800.0/ C2H3+C2H2<=>C4H5-N 1.100E+031 -7.140 5600.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. PLOG/ 0.0132 1.100E+031 -7.140 5600.0/ PLOG/ 0.0263 1.100E+032 -7.330 6200.0/ PLOG/ 0.1200 2.400E+031 -6.950 5600.0/ PLOG/ 1.0000 9.300E+038 -8.760 12000.0/ PLOG/ 10.0000 8.100E+037 -8.090 13400.0/ C2H3+C2H2<=>C4H5-I 5.000E+034 -8.420 7900.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. PLOG/ 0.0132 5.000E+034 -8.420 7900.0/ PLOG/ 0.0263 2.100E+036 -8.780 9100.0/ PLOG/ 0.1200 1.000E+037 -8.770 9800.0/ PLOG/ 1.0000 1.600E+046 -10.980 18600.0/ PLOG/ 10.0000 5.100E+053 -12.640 28800.0/ C2H3+C2H3<=>C4H6 7.000E+057 -13.820 17629.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. PLOG/ 0.0263 7.000E+057 -13.820 17629.0/ PLOG/ 0.1200 1.500E+052 -11.970 16056.0/ PLOG/ 1.0000 1.500E+042 -8.840 12483.0/ C2H3+C2H3<=>C4H5-I+H 1.500E+030 -4.950 12958.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. PLOG/ 0.0263 1.500E+030 -4.950 12958.0/ PLOG/ 0.1200 7.200E+028 -4.490 14273.0/ PLOG/ 1.0000 1.200E+022 -2.440 13654.0/ C2H3+C2H3<=>C4H5-N+H 1.100E+024 -3.280 12395.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. PLOG/ 0.0263 1.100E+024 -3.280 12395.0/ PLOG/ 0.1200 4.600E+024 -3.380 14650.0/ PLOG/ 1.0000 2.400E+020 -2.040 15361.0/ C4H5-N<=>C4H5-I 2.400E+060 -16.080 47500.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. PLOG/ 0.0132 2.400E+060 -16.080 47500.0/ PLOG/ 0.0263 1.300E+062 -16.380 49600.0/ PLOG/ 0.1200 4.900E+066 -17.260 55400.0/ PLOG/ 1.0000 1.500E+067 -16.890 59100.0/ PLOG/ 10.0000 2.000E+060 -14.460 58600.0/ C4H4+H<=>C4H5-N 1.200E+051 -12.570 12300.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. PLOG/ 0.0132 1.200E+051 -12.570 12300.0/ PLOG/ 0.0263 4.200E+050 -12.340 12500.0/ PLOG/ 0.1200 1.100E+050 -11.940 13400.0/ PLOG/ 1.0000 1.300E+051 -11.920 16500.0/ PLOG/ 10.0000 6.200E+045 -10.080 15800.0/ C4H4+H<=>C4H5-I 6.100E+053 -13.190 14200.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. PLOG/ 0.0132 6.100E+053 -13.190 14200.0/ PLOG/ 0.0263 9.600E+052 -12.850 14300.0/ PLOG/ 0.1200 2.100E+052 -12.440 15500.0/ PLOG/ 1.0000 4.900E+051 -11.920 17700.0/ PLOG/ 10.0000 1.500E+048 -10.580 18800.0/ !______________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !______________________________________________________________________________ C4H5-N+H<=>C4H5-I+H 3.100E+026 -3.350 17423.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-N+H<=>C4H4+H2 1.500E+013 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-N+OH<=>C4H4+H2O 2.000E+012 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-N+HCO<=>C4H6+CO 5.000E+012 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-N+HO2=>C2H3+CH2CO+OH 6.600E+012 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-N+O2<=>CH2CHCHCHO+O 3.000E+011 0.290 11.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-N+O2<=>HCO+C2H3CHO 9.200E+016 -1.390 1010.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-N+O2=>H+CO+C2H3CHO 5.19E+15 -1.26 3312.62 ! !\C2 C4H5-I+H<=>C4H4+H2 3.000E+013 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-I+H<=>C3H3+CH3 2.000E+013 0.000 2000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-I+OH<=>C4H4+H2O 4.000E+012 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-I+HCO<=>C4H6+CO 5.000E+012 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-I+HO2=>C2H3+CH2CO+OH 6.600E+012 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-I+O2<=>CH2CO+CH2CHO 2.160E+010 0.000 2500.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-2<=>C4H5-I 1.500E+067 -16.890 59100.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-2+H<=>C4H5-I+H 3.100E+026 -3.350 17423.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-2+HO2=>OH+C2H2+CH3CO 8.000E+011 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-2+O2<=>CH3CO+CH2CO 2.160E+010 0.000 2500.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-2+OH<=>CH2OH+C3H3 3.0E12 0.0 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H5-2+O<=>CH2O+C3H3 3.0E13 0.0 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !______________________________________________________________________________ C4H6+C2H3=>C6H6+H2+H 5.620E+011 0.000 3240.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H5-I+C2H2<=>FULVENE+H 9.738E+26 -3.76 21329.0 !\AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 C4H5-N+C2H2<=>FULVENE+H 1.740E+19 -1.86 12384.0 !\AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 C4H5-N+C2H2<=>C6H6+H 1.600E+016 -1.330 5400.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H5-N+C2H3<=>C6H6+H2 1.840E-013 7.070 -3611.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H5-2+C2H<=>C3H3+C3H3 4.0E+12 0.0 0.0 !\AUTHOR: !\ JAM6 C4H5-2+C2H2<=>C6H6+H 5.000E+014 0.000 25000.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H5-2+C2H4<=>C5H6+CH3 5.000E+014 0.000 25000.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !------------------------------------------------------------------------------ !\ENDSUBMECH: \C4H6 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C4H612 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C4H612<=>C4H5-I+H 4.200E+015 0.000 92600.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H612<=>C4H6 3.000E+013 0.000 65000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C3H3+CH3(+M)<=>C4H612(+M) 1.500E+012 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. LOW/ 2.600E+057 -11.940 9770.0/ TROE/ 1.750E-001 1.341E+003 6.000E+004 9.770E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C4H612+H<=>C4H5-I+H2 1.700E+005 2.500 2490.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H612+CH3<=>C4H5-I+CH4 7.000E+013 0.000 18500.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H612+O<=>C4H5-I+OH 1.800E+011 0.700 5880.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H612+OH<=>C4H5-I+H2O 3.100E+006 2.000 -298.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \H_CAT_ISO \A \N \EA !______________________________________________________________________________ C4H612+H<=>C4H6+H 2.000E+013 0.000 4000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ C4H612+H<=>C3H4-A+CH3 2.000E+013 0.000 2000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H612+H<=>C3H4-P+CH3 2.000E+013 0.000 2000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !______________________________________________________________________________ C4H612+O<=>CH2CO+C2H4 1.200E+008 1.650 327.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !------------------------------------------------------------------------------ !\ENDSUBMECH: \C4H612 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C4H6-2 !------------------------------------------------------------------------------ C4H6-2<=>C4H6 3.000E+013 0.000 65000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6-2<=>C4H612 3.000E+013 0.000 67000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6-2+H<=>C4H612+H 2.000E+013 0.000 4000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6-2+H<=>C4H5-2+H2 3.400E+005 2.500 2490.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6-2+H<=>CH3+C3H4-P 2.600E+005 2.500 1000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6-2<=>H+C4H5-2 5.000E+015 0.000 87300.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H6-2+CH3<=>C4H5-2+CH4 1.400E+014 0.000 18500.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !------------------------------------------------------------------------------ !\ENDSUBMECH: \C4H6-2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C4H4 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C4H3-I+H<=>C4H4 3.400E+043 -9.010 12120.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C4H4+H<=>C4H3-N+H2 6.650E+005 2.530 12240.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H4+OH<=>C4H3-N+H2O 3.100E+007 2.000 3430.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H4+H<=>C4H3-I+H2 3.330E+005 2.530 9240.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H4+OH<=>C4H3-I+H2O 1.550E+007 2.000 430.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H4+CH3<=>C4H3-I+CH4 0.500E+14 0.0 19800.0 ! C4H4+CH3<=>C4H3-N+CH4 1.000E+14 0.0 22800.0 ! !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ C3H3+CH2<=>C4H4+H 5.000E+013 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !______________________________________________________________________________ C4H4+O<=>C3H3+HCO 6.000E+008 1.450 -860.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !______________________________________________________________________________ C4H4+OH<=>CH2O+C3H3 5.0E12 0.0 0.0 !\AUTHOR: !\ JAM !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C2H2+C2H(+M)<=>C4H3-N(+M) 8.300E+010 0.899 -363.0 LOW/ 1.240E+031 -4.718 1871.0/ TROE/ 1.000E+000 1.000E+002 5.613E+003 1.339E+004/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C2H2+C2H(+M)<=>C4H3-I(+M) 8.300E+010 0.899 -363.0 LOW/ 1.240E+031 -4.718 1871.0/ TROE/ 1.000E+000 1.000E+002 5.613E+003 1.339E+004/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 2.50/ C2H4/ 2.50/ C4H2+H<=>C4H3-N 1.100E+042 -8.720 15300.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H2+H<=>C4H3-I 1.100E+030 -4.920 10800.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-N<=>C4H3-I 4.100E+043 -9.490 53000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !______________________________________________________________________________ C4H3-N+H<=>C4H3-I+H 2.500E+020 -1.670 10800.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-N+H<=>C2H2+H2CC 6.300E+025 -3.340 10014.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-N+H<=>C4H4 2.000E+047 -10.260 13070.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-N+H<=>C4H2+H2 3.000E+013 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-N+OH<=>C4H2+H2O 2.000E+012 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-N+C2H3<=>C3H3+C3H3 4.0E+12 0.0 0.0 !\AUTHOR: !\ JAM6 C3H3+CH<=>C4H3-I+H 5.000E+013 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-I+H<=>C2H2+H2CC 2.800E+023 -2.550 10780.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-I+H<=>C4H2+H2 6.000E+013 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-I+OH<=>C4H2+H2O 4.000E+012 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-I+O2<=>HCCO+CH2CO 7.860E+016 -1.800 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. C4H3-I+CH2<=>C3H4-A+C2H 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !______________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !______________________________________________________________________________ C4H4+C2H<=>L-C6H4+H 1.200E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H3-N+C2H2<=>L-C6H4+H 2.500E+014 -0.560 10600.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H3-N+C2H2<=>C-C6H4+H 6.900E+046 -10.010 30100.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H3-N+C2H2<=>C6H5 9.600E+070 -17.770 31300.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H3-I+CH3<=>C5H6 1.000E+012 0.000 0.0 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !______________________________________________________________________________ !\REACTIONCLASS: \MISCELLANEOUS \A \N \EA !______________________________________________________________________________ C3H3+HCCO<=>C4H4+CO 2.500E+013 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !------------------------------------------------------------------------------ !\ENDSUBMECH: \C4H4 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C4H2 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ H2CC+C2H2(+M)<=>C4H4(+M) 3.500E+005 2.055 -2400.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 LOW/ 1.400E+060 -12.599 7417.0/ TROE/ 9.800E-001 5.600E+001 5.800E+002 4.164E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ C2H2/ 3.00/ C2H4/ 3.00/ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !______________________________________________________________________________ C2H2+C2H<=>C4H2+H 9.600E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H2+OH<=>H2C4O+H 6.600E+012 0.000 -410.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H2+OH<=>CO+C3H3 2.58E+19 -2.44 3034. !\AUTHOR: !\ PROC COMB INST 31 185-193 (2007) H2C4O+H<=>C2H2+HCCO 5.000E+013 0.000 3000.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 H2C4O+OH<=>CH2CO+HCCO 1.000E+007 2.000 2000.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !______________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !______________________________________________________________________________ C4H2+C2H<=>C6H2+H 9.600E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C4H2+C2H<=>C6H3 4.500E+037 -7.680 7100.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !------------------------------------------------------------------------------ !\ENDSUBMECH: \C4H2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \NC3H7CHO !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ NC3H7CHO+O2<=>NC3H7CO+HO2 3.010E+013 0.000 39150.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+H<=>NC3H7CO+H2 1.310E+005 2.580 1220.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+OH<=>NC3H7CO+H2O 3.370E+012 0.000 -619.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+HO2<=>NC3H7CO+H2O2 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+CH3<=>NC3H7CO+CH4 7.080E-004 4.580 1966.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+OH<=>C3H6CHO-3+H2O 5.520E+002 3.120 -1176.0 !\AUTHOR: !\REF:CURRAN ESTIMATE NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 3.440E+012 0.050 17880.0 !\AUTHOR: !\REF:CURRAN ESTIMATE NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H 3.440E+012 0.050 17880.0 !\AUTHOR: !\REF:CURRAN ESTIMATE NC3H7CHO+OH<=>C3H6CHO-2+H2O 4.680E+007 1.610 -35.0 !\AUTHOR: !\REF:CURRAN ESTIMATE NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 9.640E+003 2.600 13910.0 !\AUTHOR: !\REF:CURRAN ESTIMATE NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H 9.640E+003 2.600 13910.0 !\AUTHOR: !\REF:CURRAN ESTIMATE NC3H7CHO+OH<=>C3H6CHO-1+H2O 5.280E+009 0.970 1586.0 !\AUTHOR: !\REF:CURRAN ESTIMATE NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 2.379E+004 2.550 16490.0 !\AUTHOR: !\REF:CURRAN ESTIMATE NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H 2.379E+004 2.550 16490.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMP \A \N \EA !______________________________________________________________________________ NC3H7CO<=>NC3H7+CO 1.000E+011 0.000 9600.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C2H5CHCO+H<=>C3H6CHO-3 5.000E+012 0.000 1200.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C2H3CHO+CH3<=>C3H6CHO-3 1.230E+011 0.000 7800.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C3H6CHO-1<=>C2H4+CH2CHO 7.400E+011 0.000 21970.0 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95. !============================================================================== !\SUBSPECIES: \C2H5CHCO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ C2H5CHCO+OH<=>NC3H7+CO2 3.730E+012 0.000 -1010.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C2H5CHCO+H<=>NC3H7+CO 4.400E+012 0.000 1459.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C2H5CHCO+O<=>C3H6+CO2 3.200E+012 0.000 -437.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !============================================================================== !\ENDSUBSPECIES: \C2H5CHCO !============================================================================== !============================================================================== !\SUBSPECIES: \SC3H5CHO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ SC3H5CHO<=>C3H6+CO 3.900E+014 0.000 69000.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. SC3H5CO+H<=>SC3H5CHO 1.000E+014 0.000 0.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. CH2CHCHCHO+H<=>SC3H5CHO 1.000E+014 0.000 0.0 !\AUTHOR: !\REF: PITZ ESTIMATE !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ SC3H5CHO+OH<=>SC3H5CO+H2O 3.370E+12 0.000 -619.0 !\AUTHOR: !\REF:BILL ADDED SC3H5CHO+HO2<=>SC3H5CO+H2O2 1.000E+012 0.000 11920.0 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX SC3H5CHO+CH3<=>SC3H5CO+CH4 3.980E+012 0.000 8700.0 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX SC3H5CHO+O<=>SC3H5CO+OH 7.180E+012 0.000 1389.0 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX SC3H5CHO+O2<=>SC3H5CO+HO2 4.000E+013 0.000 37600.0 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX SC3H5CHO+H<=>SC3H5CO+H2 2.600E+012 0.000 2600.0 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX SC3H5CHO+C2H3<=>SC3H5CO+C2H4 1.110E+000 3.500 4682.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. SC3H5CHO+H<=>CH2CHCHCHO+H2 1.700E+005 2.500 2490.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. SC3H5CHO+O<=>CH2CHCHCHO+OH 5.240E+11 0.700 5884.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. SC3H5CHO+OH<=>CH2CHCHCHO+H2O 4.460E+6 2.072 1051.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. SC3H5CHO+CH3<=>CH2CHCHCHO+CH4 2.100E+000 3.500 5675.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. SC3H5CHO+C2H3<=>CH2CHCHCHO+C2H4 2.210E+000 3.500 4682.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ SC3H5CHO+H<=>CH3+C2H3CHO 4.000E+021 -2.390 11180.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. SC3H5CHO+H<=>C3H6+HCO 4.000E+021 -2.390 11180.0 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !______________________________________________________________________________ !\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C3H5-S+CO<=>SC3H5CO 5.000E+012 0.000 8000.0 !\AUTHOR: !\REF:PITZ ESTIMATE CH2CHCHCHO<=>C3H5-A+CO 6.100E+005 0.920 -1120.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. CH2CHCHCHO+O2<=>C2H3CHO+HOCO 1.200E+036 -7.250 33600.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !============================================================================== !\ENDSUBSPECIES: \SC3H5CHO !============================================================================== !============================================================================== !\SUBSPECIES: \C2H3COCH3 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ C2H3COCH3+OH<=>CH3CHO+CH3CO 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C2H3COCH3+OH=>CH2CO+C2H3+H2O 5.100E+011 0.000 1192.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C2H3COCH3+HO2=>CH2CHO+CH3CO+OH 6.030E+009 0.000 7949.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C2H3COCH3+HO2=>CH2CO+C2H3+H2O2 8.500E+012 0.000 20460.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C2H3COCH3+CH3O2=>CH2CHO+CH3CO+CH3O 3.970E+011 0.000 17050.0 !\AUTHOR: !\REF:CURRAN ESTIMATE C2H3COCH3+CH3O2=>CH2CO+C2H3+CH3O2H 3.010E+012 0.000 17580.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !============================================================================== !\ENDSUBSPECIES: \C2H3COCH3 !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \NC3H7CHO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C2H5COCH3 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ C2H5COCH3+OH<=>CH2CH2COCH3+H2O 7.550E+009 0.970 1586.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 2.380E+004 2.550 16490.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 C2H5COCH3+O<=>CH2CH2COCH3+OH 2.250E+013 0.000 7700.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+H<=>CH2CH2COCH3+H2 9.160E+006 2.000 7700.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+O2<=>CH2CH2COCH3+HO2 2.050E+013 0.000 51310.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 3.190E+001 3.170 7172.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH 2.170E+011 0.000 6460.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H 3.010E+012 0.000 19380.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 5.000E+011 0.000 10400.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 5.000E+010 0.000 13400.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 C2H5COCH3+OH<=>CH3CHCOCH3+H2O 8.450E+011 0.000 -228.0 !\AUTHOR: !\REF:ANALOGY TO C2H5COC2H5+OH<=>PRODUCTS; CURRAN 1995 C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 2.000E+011 0.000 8698.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+O<=>CH3CHCOCH3+OH 3.070E+013 0.000 3400.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+H<=>CH3CHCOCH3+H2 4.460E+006 2.000 3200.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+O2<=>CH3CHCOCH3+HO2 1.550E+013 0.000 41970.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 1.740E+000 3.460 3680.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH 1.450E+011 0.000 2771.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H 2.000E+012 0.000 15250.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 3.000E+011 0.000 3400.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 3.000E+010 0.000 8600.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+OH<=>C2H5COCH2+H2O 5.100E+011 0.000 1192.0 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+HO2<=>C2H5COCH2+H2O2 2.380E+004 2.550 14690.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+O<=>C2H5COCH2+OH 5.000E+012 0.000 5962.0 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+H<=>C2H5COCH2+H2 9.300E+012 0.000 6357.0 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+O2<=>C2H5COCH2+HO2 2.050E+013 0.000 49150.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3<=>C2H5COCH2+CH4 1.620E+011 0.000 9630.0 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH 2.170E+011 0.000 4660.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H 3.010E+012 0.000 17580.0 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 6.150E+010 0.000 4278.0 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 5.000E+010 0.000 11600.0 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !______________________________________________________________________________ !\REACTIONCLASS: \R_DECOMP \A \N \EA !______________________________________________________________________________ C2H3COCH3+H<=>CH3CHCOCH3 5.000E+012 0.000 1200.0 !\AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS CH3CHCO+CH3<=>CH3CHCOCH3 1.230E+011 0.000 7800.0 !\AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS C2H5COCH2<=>CH2CO+C2H5 1.000E+014 0.000 35000.0 !\AUTHOR: !\REF: WKM 19/ 04/ 2010 !______________________________________________________________________________ !\REACTIONCLASS: \R_O2 \A \N \EA !______________________________________________________________________________ CH3CHCOCH3+O2<=>CH3CHOOCOCH3 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 CH3CHOOCOCH3<=>CH2CHOOHCOCH3 8.900E+012 0.000 29700.0 !\AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 C2H3COCH3+HO2<=>CH2CHOOHCOCH3 7.000E+010 0.000 7800.0 !\AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 !------------------------------------------------------------------------------ !\ENDSUBMECH: \C2H5COCH3 !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \C4 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C5 !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \NC5H12 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ NC5H12<=>NC3H7+C2H5 5.203E+024 -2.071 88080.0 !\AUTHOR: !\REF: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161 (2014), 101-110 PLOG / 1.000E-002 1.180E+096 -23.17 126046. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E-001 1.855E+089 -20.90 125630. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+000 3.550E+076 -17.02 120458. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 3.475E+071 -15.54 117854. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 2.160E+064 -13.43 113815. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+001 4.550E+058 -11.79 110456. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+001 1.020E+053 -10.15 106996. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 5.000E+001 9.000E+045 -8.13 102538. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% NC5H12<=>PC4H9+CH3 1.451E+022 -1.522 89100.0 !\AUTHOR: !\REF: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161 (2014), 101-110 PLOG / 1.000E-002 7.090E+092 -22.46 126235. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E-001 4.830E+086 -20.36 126331. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+000 3.240E+074 -16.63 121640. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 4.030E+069 -15.18 119142. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 3.000E+062 -13.09 115199. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 6.470E+056 -11.44 111875. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+001 1.360E+051 -9.80 108418. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 5.000E+001 9.740E+043 -7.75 103923. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% NC5H12<=>C5H11-1+H 4.205E+017 -0.390 101180.0 !\AUTHOR: !\REF: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161 (2014), 101-110 PLOG / 1.000E-002 1.990E+074 -17.75 124798. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E-001 5.720E+076 -18.01 131106. / !FIT FROM: 1000-2000 K ERROR IN FIT: 4% PLOG / 1.000E+000 4.420E+072 -16.46 132942. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 4.560E+069 -15.52 132148. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 2.640E+064 -13.92 130026. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 3.800E+059 -12.48 127648. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 1.440E+054 -10.89 124707. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 3.280E+046 -8.67 120241. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% NC5H12<=>C5H11-2+H 2.493E+018 -0.632 97930.0 !\AUTHOR: !\REF: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161 (2014), 101-110 PLOG / 1.000E-002 6.930E+079 -19.24 125716. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E-001 7.690E+079 -18.83 130425. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+000 2.340E+073 -16.63 130412. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 5.640E+069 -15.52 129087. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 6.770E+063 -13.74 126353. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 4.300E+058 -12.21 123622. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 1.060E+053 -10.57 120451. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 2.500E+045 -8.36 115883. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% NC5H12<=>C5H11-3+H 1.257E+018 -0.633 97930.0 !\AUTHOR: !\REF: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161 (2014), 101-110 PLOG / 1.000E-002 3.490E+079 -19.24 125716. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E-001 3.880E+079 -18.84 130425. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+000 1.180E+073 -16.63 130412. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 2.840E+069 -15.52 129087. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 3.410E+063 -13.74 126353. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 2.170E+058 -12.21 123622. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 5.320E+052 -10.57 120451. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 1.260E+045 -8.36 115883. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ NC5H12+O2<=>C5H11-1+HO2 4.200E+013 0.000 52800.0 !\AUTHOR: !\REF: NC5H12+O<=>C5H11-1+OH 1.130E+014 0.000 7850.0 !\AUTHOR: !\REF: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 NC5H12+H<=>C5H11-1+H2 3.490E+005 2.690 6450.0 !\AUTHOR: !\REF: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 NC5H12+OH<=>C5H11-1+H2O 2.732E+07 1.813 868.4 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 NC5H12+HO2<=>C5H11-1+H2O2 4.080E+001 3.590 17160.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 NC5H12+CH3<=>C5H11-1+CH4 9.040E-001 3.650 7154.0 !\AUTHOR: !\REF: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 NC5H12+CH3O<=>C5H11-1+CH3OH 3.000E+011 0.000 7000.0 !\AUTHOR: !\REF: NC5H12+CH3O2<=>C5H11-1+CH3O2H 1.386E+000 3.970 18280.0 !\AUTHOR: !\REF: NC5H12+C2H5<=>C5H11-1+C2H6 1.000E+011 0.000 13400.0 !\AUTHOR: !\REF: NC5H12+C2H3<=>C5H11-1+C2H4 1.000E+012 0.000 18000.0 !\AUTHOR: !\REF: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 NC5H12+O2CHO<=>C5H11-1+HO2CHO 1.386E+000 3.970 18280.0 !\AUTHOR: !\REF: NC5H12+O2<=>C5H11-2+HO2 2.800E+013 0.000 50160.0 !\AUTHOR: !\REF: NC5H12+O2<=>C5H11-3+HO2 1.400E+013 0.000 50160.0 !\AUTHOR: !\REF: NC5H12+O<=>C5H11-2+OH 5.620E+013 0.000 5200.0 !\AUTHOR: !\REF: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 NC5H12+O<=>C5H11-3+OH 2.810E+013 0.000 5200.0 !\AUTHOR: !\REF: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 NC5H12+H<=>C5H11-2+H2 2.600E+006 2.400 4471.0 !\AUTHOR: !\REF: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 NC5H12+H<=>C5H11-3+H2 1.300E+006 2.400 4471.0 !\AUTHOR: !\REF: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 NC5H12+OH<=>C5H11-2+H2O 1.411E+10 0.935 504.7 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 NC5H12+OH<=>C5H11-3+H2O 5.721E+06 1.811 -1015.5 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 NC5H12+HO2<=>C5H11-2+H2O2 1.264E+002 3.370 13720.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 NC5H12+HO2<=>C5H11-3+H2O2 6.320E+001 3.370 13720.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 NC5H12+CH3<=>C5H11-2+CH4 1.680E+005 2.133 7574.0 !\AUTHOR: !\REF: NC5H12+CH3<=>C5H11-3+CH4 8.400E+004 2.133 7574.0 !\AUTHOR: !\REF: NC5H12+CH3O<=>C5H11-2+CH3OH 2.200E+011 0.000 5000.0 !\AUTHOR: !\REF: NC5H12+CH3O<=>C5H11-3+CH3OH 1.100E+011 0.000 5000.0 !\AUTHOR: !\REF: NC5H12+CH3O2<=>C5H11-2+CH3O2H 2.037E+001 3.580 14810.0 !\AUTHOR: !\REF: NC5H12+CH3O2<=>C5H11-3+CH3O2H 1.019E+001 3.580 14810.0 !\AUTHOR: !\REF: NC5H12+C2H5<=>C5H11-2+C2H6 1.000E+011 0.000 10400.0 !\AUTHOR: !\REF: NC5H12+C2H5<=>C5H11-3+C2H6 5.000E+010 0.000 10400.0 !\AUTHOR: !\REF: NC5H12+C2H3<=>C5H11-2+C2H4 8.000E+011 0.000 16800.0 !\AUTHOR: !\REF: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 NC5H12+C2H3<=>C5H11-3+C2H4 4.000E+011 0.000 16800.0 !\AUTHOR: !\REF: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 NC5H12+O2CHO<=>C5H11-2+HO2CHO 2.037E+001 3.580 14810.0 !\AUTHOR: !\REF: NC5H12+O2CHO<=>C5H11-3+HO2CHO 1.019E+001 3.580 14810.0 !\AUTHOR: !\REF: NC5H12+C5H11-1<=>C5H11-2+NC5H12 1.000E+011 0.000 10400.0 !\AUTHOR: !\REF: NC5H12+C5H11-1<=>C5H11-3+NC5H12 5.000E+010 0.000 10400.0 !\AUTHOR: !\REF: NC5H12+C5H11-2<=>C5H11-3+NC5H12 5.000E+010 0.000 12300.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ C5H11-1<=>C2H4+NC3H7 3.236E+12 0.323 28808.4 !\AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 PLOG/ 0.1 4.410E+03 2.192 18827.0 / PLOG/ 1.0 8.060E+20 -2.628 29232.0 / PLOG/ 10.0 2.170E+28 -4.578 34864.0 / PLOG/ 100.0 6.470E+24 -3.383 34388.0 / PLOG/ 1000.0 2.340E+17 -1.123 31176.0 / C5H11-1<=>H+C5H10-1 2.042E+10 0.950 33810.2 !\AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 PLOG/ 0.1 3.240E-14 7.022 15354.0 / PLOG/ 1.0 5.100E+12 -0.402 29991.0 / PLOG/ 10.0 4.070E+27 -4.483 39814.0 / PLOG/ 100.0 1.020E+26 -3.794 40806.0 / PLOG/ 1000.0 6.520E+16 -0.987 36957.0 / C5H11-2<=>C3H6+C2H5 4.074E+12 0.272 29140.3 !\AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 PLOG/ 0.1 8.540E+25 -4.241 31303.0 / PLOG/ 1.0 2.340E+31 -5.581 35992.0 / PLOG/ 10.0 4.630E+28 -4.592 36186.0 / PLOG/ 100.0 3.770E+20 -2.108 32927.0 / PLOG/ 1000.0 3.560E+14 -0.301 30124.0 / C5H11-2<=>C5H10-1+H 2.239E+08 1.517 34750.2 !\AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 PLOG/ 0.1 8.260E+10 -0.118 29715.0 / PLOG/ 1.0 6.920E+26 -4.456 39997.0 / PLOG/ 10.0 3.810E+29 -4.969 43662.0 / PLOG/ 100.0 4.220E+20 -2.160 40523.0 / PLOG/ 1000.0 5.050E+11 0.526 36461.0 / C5H11-2<=>C5H10-2+H 2.710E+09 1.193 34513.5 !\AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 PLOG/ 0.1 2.797E+13 -0.833 30422.7 / PLOG/ 1.0 9.922E+27 -4.775 39987.0 / PLOG/ 10.0 8.504E+29 -5.063 43150.6 / PLOG/ 100.0 1.026E+21 -2.275 39953.2 / PLOG/ 1000.0 3.141E+12 0.287 36068.2 / C5H11-3<=>C4H8-1+CH3 2.951E+10 0.928 30048.5 !\AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 PLOG/ 0.1 1.310E+16 -1.137 29671.0 / PLOG/ 1.0 1.850E+25 -3.643 35787.0 / PLOG/ 10.0 1.010E+24 -3.130 36363.0 / PLOG/ 100.0 1.980E+16 -0.793 33017.0 / PLOG/ 1000.0 2.100E+11 0.685 30583.0 / C5H11-3<=>C5H10-2+H 1.274E+09 1.330 34417.9 !\AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 PLOG/ 0.1 5.119E+06 1.511 29138.7 / PLOG/ 1.0 4.068E+22 -2.949 38765.5 / PLOG/ 10.0 2.298E+25 -3.569 41777.2 / PLOG/ 100.0 8.104E+16 -0.983 38322.3 / PLOG/ 1000.0 1.214E+10 1.047 35008.7 / !______________________________________________________________________________ !\REACTIONCLASS: \R+O2=E+HO2 \A \N \EA !______________________________________________________________________________ C5H11-1+O2<=>C5H10-1+HO2 8.370E-001 3.590 11960.0 !\AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 C5H11-2+O2<=>C5H10-1+HO2 5.350E-001 3.710 9322.0 !\AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 C5H11-2+O2<=>C5H10-2+HO2 1.070E+000 3.710 9322.0 !\AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 C5H11-3+O2<=>C5H10-2+HO2 2.140E+000 3.710 9322.0 !\AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA !______________________________________________________________________________ C5H11-1<=>C5H11-2 1.148E+01 3.033 15313.4 !\AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 PLOG/ 0.1 1.610E+10 -0.128 16305.0 / PLOG/ 1.0 2.880E+17 -2.073 21414.0 / PLOG/ 10.0 5.090E+18 -2.284 23337.0 / PLOG/ 100.0 1.380E+14 -0.838 21871.0 / PLOG/ 1000.0 1.600E+08 0.954 19221.0 / C5H11-1<=>C5H11-3 3.890E-12 6.843 18781.0 !\AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 PLOG/ 0.1 6.080E-15 6.876 11901.0 / PLOG/ 1.0 7.680E+07 0.667 25012.0 / PLOG/ 10.0 1.260E+19 -2.350 32938.0 / PLOG/ 100.0 1.160E+16 -1.256 33072.0 / PLOG/ 1000.0 6.060E+06 1.570 29120.0 / C5H11-2<=>C5H11-3 2.754E+10 0.712 41872.3 !\AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 PLOG/ 0.1 4.800E-04 3.725 28298.0 / PLOG/ 1.0 3.410E+22 -3.517 42976.0 / PLOG/ 10.0 1.570E+32 -6.005 50425.0 / PLOG/ 100.0 3.120E+24 -3.514 48305.0 / PLOG/ 1000.0 1.590E+14 -0.404 43709.0 / !__________________________________________________________________________ !\REACTIONCLASS: \R+O2=RO2 \A \N \EA !______________________________________________________________________________ C5H11-1+O2<=>C5H11O2-1 6.865E+016 -1.627 198.7 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H11-2+O2<=>C5H11O2-2 3.487E+014 -0.816 -536.5 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H11-3+O2<=>C5H11O2-3 3.487E+014 -0.816 -536.5 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !______________________________________________________________________________ !\REACTIONCLASS: \R+R'O2=RO+R'O \A \N \EA !______________________________________________________________________________ C5H11-1+HO2<=>C5H11O-1+OH 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-2+HO2<=>C5H11O-2+OH 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-3+HO2<=>C5H11O-3+OH 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-1+CH3O2<=>C5H11O-1+CH3O 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-2+CH3O2<=>C5H11O-2+CH3O 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-3+CH3O2<=>C5H11O-3+CH3O 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-1+C5H11O2-1<=>C5H11O-1+C5H11O-1 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-1+C5H11O2-2<=>C5H11O-1+C5H11O-2 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-1+C5H11O2-3<=>C5H11O-1+C5H11O-3 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-2+C5H11O2-1<=>C5H11O-2+C5H11O-1 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-2+C5H11O2-2<=>C5H11O-2+C5H11O-2 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-2+C5H11O2-3<=>C5H11O-2+C5H11O-3 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-3+C5H11O2-1<=>C5H11O-3+C5H11O-1 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-3+C5H11O2-2<=>C5H11O-3+C5H11O-2 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS C5H11-3+C5H11O2-3<=>C5H11O-3+C5H11O-3 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !______________________________________________________________________________ !\REACTIONCLASS: \RO2=QOOH \A \N \EA !______________________________________________________________________________ C5H11O2-1<=>C5H10OOH1-2 4.009E+008 1.100 30100.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-1<=>C5H10OOH1-3 1.360E+007 1.300 18200.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-1<=>C5H10OOH1-4 3.718E+006 1.200 16600.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-1<=>C5H10OOH1-5 2.941E+005 1.500 19900.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-2<=>C5H10OOH2-1 7.290E+008 1.100 33500.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-2<=>C5H10OOH2-3 1.716E+009 0.900 29500.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-2<=>C5H10OOH2-4 7.033E+010 0.200 19500.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-2<=>C5H10OOH2-5 6.170E+005 1.500 20000.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-3<=>C5H10OOH3-1 2.877E+007 1.400 20800.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-3<=>C5H10OOH3-2 3.432E+009 0.900 30500.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-1<=>PC4H9CHO+OH 1.984E+009 1.200 39700.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-2<=>NC3H7COCH3+OH 5.300E+009 1.000 38500.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 C5H11O2-3<=>C2H5COC2H5+OH 5.300E+009 1.000 38500.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !______________________________________________________________________________ !\REACTIONCLASS: \RO2=E+HO2 \A \N \EA !______________________________________________________________________________ C5H11O2-1<=>C5H10-1+HO2 3.870E+007 1.580 28500.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H11O2-2<=>C5H10-1+HO2 3.605E+009 1.130 30100.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H11O2-2<=>C5H10-2+HO2 5.140E+009 1.010 29362.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H11O2-3<=>C5H10-2+HO2 7.200E+010 0.730 30883.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !______________________________________________________________________________ !\REACTIONCLASS: \RO2+HO2=RO2H+O2 \A \N \EA !______________________________________________________________________________ C5H11O2H-1+O2<=>C5H11O2-1+HO2 3.746E+013 -0.791 33620.0 !\AUTHOR: !\REF: C5H11O2H-2+O2<=>C5H11O2-2+HO2 4.380E+013 -0.812 33640.0 !\AUTHOR: !\REF: C5H11O2H-3+O2<=>C5H11O2-3+HO2 4.380E+013 -0.812 33640.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+H2O2=RO2H+HO2 \A \N \EA !______________________________________________________________________________ C5H11O2H-1+HO2<=>C5H11O2-1+H2O2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF: C5H11O2H-2+HO2<=>C5H11O2-2+H2O2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF: C5H11O2H-3+HO2<=>C5H11O2-3+H2O2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+F=RO2H+R' \A \N \EA !______________________________________________________________________________ !\SITE: \PRIMARY NC5H12+C5H11O2-1<=>C5H11-1+C5H11O2H-1 1.210E+013 0.000 20430.0 !\AUTHOR: !\REF: NC5H12+C5H11O2-2<=>C5H11-1+C5H11O2H-2 1.210E+013 0.000 20430.0 !\AUTHOR: !\REF: NC5H12+C5H11O2-3<=>C5H11-1+C5H11O2H-3 1.210E+013 0.000 20430.0 !\AUTHOR: !\REF: !\SITE: \SECONDARY NC5H12+C5H11O2-1<=>C5H11-2+C5H11O2H-1 8.064E+012 0.000 17700.0 !\AUTHOR: !\REF: NC5H12+C5H11O2-2<=>C5H11-2+C5H11O2H-2 8.064E+012 0.000 17700.0 !\AUTHOR: !\REF: NC5H12+C5H11O2-3<=>C5H11-2+C5H11O2H-3 8.064E+012 0.000 17700.0 !\AUTHOR: !\REF: NC5H12+C5H11O2-1<=>C5H11-3+C5H11O2H-1 4.032E+012 0.000 17700.0 !\AUTHOR: !\REF: NC5H12+C5H11O2-2<=>C5H11-3+C5H11O2H-2 4.032E+012 0.000 17700.0 !\AUTHOR: !\REF: NC5H12+C5H11O2-3<=>C5H11-3+C5H11O2H-3 4.032E+012 0.000 17700.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+CH3O2=RO+CH3O+O2 \A \N \EA !______________________________________________________________________________ C5H11O2-1+CH3O2=>C5H11O-1+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H11O2-2+CH3O2=>C5H11O-2+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H11O2-3+CH3O2=>C5H11O-3+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+R'O2=RO+R'O+O2 \A \N \EA !______________________________________________________________________________ C5H11O2-1+C5H11O2-1=>C5H11O-1+C5H11O-1+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: C5H11O2-1+C5H11O2-2=>C5H11O-1+C5H11O-2+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: C5H11O2-1+C5H11O2-3=>C5H11O-1+C5H11O-3+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: C5H11O2-2+C5H11O2-2=>C5H11O-2+C5H11O-2+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: C5H11O2-2+C5H11O2-3=>C5H11O-2+C5H11O-3+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: C5H11O2-3+C5H11O2-3=>C5H11O-3+C5H11O-3+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+R'O2 = R=O+R'OH+O2 \A \N \EA !______________________________________________________________________________ C5H11O2-1+CH3O2=>PC4H9CHO+CH3OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H11O2-1+CH3O2=>NC5H11OH+CH2O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H11O2-2+CH3O2=>NC3H7COCH3+CH3OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H11O2-3+CH3O2=>C2H5COC2H5+CH3OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H11O2-1+C2H5O2=>PC4H9CHO+C2H5OH+O2 3.500E+015 -1.610 1860.0 !\AUTHOR: !\REF: C5H11O2-1+C2H5O2=>NC5H11OH+CH3CHO+O2 3.500E+015 -1.610 1860.0 !\AUTHOR: !\REF: C5H11O2-2+C2H5O2=>NC3H7COCH3+C2H5OH+O2 3.500E+015 -1.610 1860.0 !\AUTHOR: !\REF: C5H11O2-3+C2H5O2=>C2H5COC2H5+C2H5OH+O2 3.500E+015 -1.610 1860.0 !\AUTHOR: !\REF: C5H11O2-1+C5H11O2-1=>PC4H9CHO+NC5H11OH+O2 3.500E+015 -1.610 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2H=RO+OH \A \N \EA !______________________________________________________________________________ C5H11O2H-1<=>C5H11O-1+OH 7.303E+018 -0.890 45630.0 !\AUTHOR: !\REF: ESTIMATED BY BY USING REVERSE OF CH3O2H<=>CH3O+OH FOR REVERSE OF THIS REACTION AND DERIVING FORWARD FROM THERMOCHEMISTRY C5H11O2H-2<=>C5H11O-2+OH 4.232E+020 -1.400 45750.0 !\AUTHOR: !\REF: ESTIMATED BY BY USING REVERSE OF CH3O2H<=>CH3O+OH FOR REVERSE OF THIS REACTION AND DERIVING FORWARD FROM THERMOCHEMISTRY C5H11O2H-3<=>C5H11O-3+OH 1.422E+020 -1.340 45690.0 !\AUTHOR: !\REF: ESTIMATED BY BY USING REVERSE OF CH3O2H<=>CH3O+OH FOR REVERSE OF THIS REACTION AND DERIVING FORWARD FROM THERMOCHEMISTRY !______________________________________________________________________________ !\REACTIONCLASS: \RO2H+OH = R=O+H2O+OH \A \N \EA !______________________________________________________________________________ C5H11O2H-1+OH=>PC4H9CHO+H2O+OH 2.000E+012 0.000 0.0 !\AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY C5H11O2H-2+OH=>NC3H7COCH3+H2O+OH 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY C5H11O2H-3+OH=>C2H5COC2H5+H2O+OH 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY !______________________________________________________________________________ !\REACTIONCLASS: \RO_DECOMPOSITION \A \N \EA !______________________________________________________________________________ CH2O+PC4H9<=>C5H11O-1 5.000E+010 0.000 3457.0 !\AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 CH3CHO+NC3H7<=>C5H11O-2 3.330E+010 0.000 6397.0 !\AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 C2H5+C2H5CHO<=>C5H11O-3 1.670E+010 0.000 6193.0 !\AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !______________________________________________________________________________ !\REACTIONCLASS: \QOOH=CETH+OH \A \N \EA !______________________________________________________________________________ C5H10OOH1-2<=>C5H10O1-2+OH 4.667E+012 0.250 12840.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 3.900E+007 -0.19 1871. / !FIT FROM: 500-1100 K ERROR IN FIT: 10% PLOG / 1.000E-001 3.120E+015 -2.19 5978. / !FIT FROM: 500-1100 K ERROR IN FIT: 10% PLOG / 1.000E+000 3.240E+024 -4.48 11337. / !FIT FROM: 500-1100 K ERROR IN FIT: 10% PLOG / 2.000E+000 7.600E+026 -5.06 12972. / !FIT FROM: 500-1100 K ERROR IN FIT: 9% PLOG / 5.000E+000 1.800E+029 -5.59 14912. / !FIT FROM: 500-1100 K ERROR IN FIT: 8% PLOG / 1.000E+001 1.520E+030 -5.73 16062. / !FIT FROM: 500-1100 K ERROR IN FIT: 7% PLOG / 2.000E+001 1.320E+030 -5.57 16802. / !FIT FROM: 500-1100 K ERROR IN FIT: 6% PLOG / 5.000E+001 2.460E+028 -4.89 17020. / !FIT FROM: 500-1100 K ERROR IN FIT: 4% PLOG / 1.000E+002 1.150E+026 -4.09 16650. / !FIT FROM: 500-1100 K ERROR IN FIT: 3% C5H10OOH1-3<=>C5H10O1-3+OH 1.275E+005 1.830 14460.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 4.240E+040 -9.57 25269. / !FIT FROM: 500-1100 K ERROR IN FIT: 5% PLOG / 1.000E-001 2.430E+026 -4.87 21713. / !FIT FROM: 500-1100 K ERROR IN FIT: 2% PLOG / 1.000E+000 2.900E+012 -0.48 16944. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 2.000E+000 3.680E+010 0.11 16258. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 5.000E+000 1.710E+009 0.52 15773. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+001 5.610E+008 0.68 15596. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+001 3.150E+008 0.75 15504. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+001 2.210E+008 0.80 15448. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 1.960E+008 0.82 15429. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% C5H10OOH1-4<=>C5H10O1-4+OH 4.728E+005 1.240 8130.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 1.470E+018 -3.06 10191. / !FIT FROM: 500-1100 K ERROR IN FIT: 4% PLOG / 1.000E-001 2.800E+014 -1.59 10655. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 1.000E+000 5.970E+009 -0.07 9377. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+000 2.060E+009 0.08 9236. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+000 1.040E+009 0.18 9144. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+001 8.200E+008 0.21 9112. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+001 7.280E+008 0.23 9096. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+001 6.770E+008 0.24 9086. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 6.610E+008 0.24 9083. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% C5H10OOH1-5<=>C5H10O1-5+OH 2.314E+004 1.310 8550.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 1.330E+012 -1.19 10872. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E-001 1.860E+008 0.06 9760. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+000 4.680E+007 0.26 9574. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+000 4.320E+007 0.27 9563. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+000 4.110E+007 0.27 9556. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+001 4.040E+007 0.28 9554. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+001 4.010E+007 0.28 9553. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+001 3.990E+007 0.28 9552. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 3.980E+007 0.28 9552. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% C5H10OOH2-1<=>C5H10O1-2+OH 2.567E+009 1.040 11340.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 2.800E+005 0.52 1289. / !FIT FROM: 500-1100 K ERROR IN FIT: 9% PLOG / 1.000E-001 6.620E+015 -2.20 6879. / !FIT FROM: 500-1100 K ERROR IN FIT: 9% PLOG / 1.000E+000 1.950E+025 -4.60 13023. / !FIT FROM: 500-1100 K ERROR IN FIT: 8% PLOG / 2.000E+000 4.990E+026 -4.88 14402. / !FIT FROM: 500-1100 K ERROR IN FIT: 7% PLOG / 5.000E+000 5.550E+026 -4.71 15465. / !FIT FROM: 500-1100 K ERROR IN FIT: 5% PLOG / 1.000E+001 2.070E+025 -4.16 15596. / !FIT FROM: 500-1100 K ERROR IN FIT: 3% PLOG / 2.000E+001 8.130E+022 -3.33 15213. / !FIT FROM: 500-1100 K ERROR IN FIT: 2% PLOG / 5.000E+001 1.540E+019 -2.10 14271. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 1.000E+002 5.360E+016 -1.31 13545. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% C5H10OOH2-3<=>C5H10O2-3+OH 4.663E+008 1.090 9850.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 7.380E-002 2.49 -1612. / !FIT FROM: 500-1100 K ERROR IN FIT: 7% PLOG / 1.000E-001 2.870E+009 -0.29 4045. / !FIT FROM: 500-1100 K ERROR IN FIT: 8% PLOG / 1.000E+000 2.110E+018 -2.51 9989. / !FIT FROM: 500-1100 K ERROR IN FIT: 6% PLOG / 2.000E+000 7.990E+018 -2.55 11002. / !FIT FROM: 500-1100 K ERROR IN FIT: 5% PLOG / 5.000E+000 3.740E+017 -1.98 11395. / !FIT FROM: 500-1100 K ERROR IN FIT: 3% PLOG / 1.000E+001 2.230E+015 -1.21 11062. / !FIT FROM: 500-1100 K ERROR IN FIT: 2% PLOG / 2.000E+001 5.530E+012 -0.35 10430. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 5.000E+001 5.710E+009 0.62 9572. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 1.690E+008 1.11 9099. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% DUP C5H10OOH2-3<=>C5H10O2-3+OH 7.464E+008 0.700 9270.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 8.820E+002 1.33 904. / !FIT FROM: 500-1100 K ERROR IN FIT: 6% PLOG / 1.000E-001 4.380E+012 -1.16 6812. / !FIT FROM: 500-1100 K ERROR IN FIT: 6% PLOG / 1.000E+000 5.110E+013 -1.08 9522. / !FIT FROM: 500-1100 K ERROR IN FIT: 2% PLOG / 2.000E+000 1.050E+012 -0.48 9319. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 5.000E+000 4.760E+009 0.30 8791. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 1.000E+001 2.170E+008 0.74 8430. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+001 2.920E+007 1.02 8181. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+001 7.120E+006 1.22 8001. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 4.260E+006 1.29 7934. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% DUP C5H10OOH2-4<=>C5H10O2-4+OH 3.835E+006 1.260 14970.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 1.570E+032 -7.03 22485. / !FIT FROM: 500-1100 K ERROR IN FIT: 4% PLOG / 1.000E-001 2.910E+016 -1.95 17872. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 1.000E+000 3.480E+006 1.17 14400. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+000 3.330E+005 1.48 14031. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+000 7.180E+004 1.69 13788. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+001 4.200E+004 1.76 13704. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+001 3.200E+004 1.80 13660. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+001 2.710E+004 1.82 13634. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 2.570E+004 1.83 13625. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% DUP C5H10OOH2-4<=>C5H10O2-4+OH 1.392E+006 1.490 15210.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 1.140E+036 -8.19 23953. / !FIT FROM: 500-1100 K ERROR IN FIT: 4% PLOG / 1.000E-001 2.240E+020 -3.08 19618. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 1.000E+000 2.860E+007 0.97 15137. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 2.000E+000 7.110E+005 1.47 14555. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+000 5.640E+004 1.82 14153. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+001 2.270E+004 1.94 14008. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+001 1.420E+004 2.00 13933. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+001 1.070E+004 2.04 13887. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 9.710E+003 2.06 13872. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% DUP C5H10OOH2-5<=>C5H10O1-4+OH 3.785E+005 1.280 10220.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 2.520E+020 -3.62 13849. / !FIT FROM: 500-1100 K ERROR IN FIT: 4% PLOG / 1.000E-001 1.090E+012 -0.82 11988. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 1.000E+000 9.190E+007 0.48 10691. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+000 4.390E+007 0.58 10585. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+000 2.770E+007 0.64 10518. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+001 2.370E+007 0.66 10496. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+001 2.190E+007 0.67 10484. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+001 2.090E+007 0.68 10477. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 2.060E+007 0.68 10475. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% C5H10OOH3-1<=>C5H10O1-3+OH 2.398E+006 1.520 17240.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 2.630E+042 -9.99 28572. / !FIT FROM: 500-1100 K ERROR IN FIT: 4% PLOG / 1.000E-001 4.280E+025 -4.56 23726. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 1.000E+000 1.020E+012 -0.29 18930. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+000 1.760E+010 0.26 18283. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+000 1.040E+009 0.64 17830. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+001 3.750E+008 0.78 17665. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+001 2.210E+008 0.85 17580. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+001 1.600E+008 0.90 17528. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 1.430E+008 0.91 17510. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% C5H10OOH3-2<=>C5H10O2-3+OH 2.814E+009 0.350 9860.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 7.370E+008 -0.39 4687. / !FIT FROM: 500-1100 K ERROR IN FIT: 7% PLOG / 1.000E-001 3.620E+014 -1.67 9295. / !FIT FROM: 500-1100 K ERROR IN FIT: 4% PLOG / 1.000E+000 5.600E+010 -0.22 9449. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 2.000E+000 2.080E+009 0.25 9104. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+000 1.180E+008 0.66 8769. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+001 3.610E+007 0.83 8623. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 2.000E+001 1.880E+007 0.92 8542. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 5.000E+001 1.250E+007 0.98 8490. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 1.080E+007 1.00 8472. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% DUP C5H10OOH3-2<=>C5H10O2-3+OH 4.195E+009 0.710 10050.0 !\AUTHOR: !\REF: NEWLY CALCULATED BY PLOG / 1.000E-002 1.570E+000 2.10 -841. / !FIT FROM: 500-1100 K ERROR IN FIT: 7% PLOG / 1.000E-001 3.250E+010 -0.59 4837. / !FIT FROM: 500-1100 K ERROR IN FIT: 7% PLOG / 1.000E+000 3.930E+017 -2.28 10081. / !FIT FROM: 500-1100 K ERROR IN FIT: 5% PLOG / 2.000E+000 3.220E+017 -2.12 10773. / !FIT FROM: 500-1100 K ERROR IN FIT: 4% PLOG / 5.000E+000 4.630E+015 -1.42 10845. / !FIT FROM: 500-1100 K ERROR IN FIT: 2% PLOG / 1.000E+001 3.340E+013 -0.69 10443. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 2.000E+001 2.470E+011 0.01 9905. / !FIT FROM: 500-1100 K ERROR IN FIT: 1% PLOG / 5.000E+001 1.910E+009 0.69 9301. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% PLOG / 1.000E+002 2.070E+008 1.00 9009. / !FIT FROM: 500-1100 K ERROR IN FIT: 0% DUP !______________________________________________________________________________ !\REACTIONCLASS: \QOOH=E+HO2 \A \N \EA !______________________________________________________________________________ C5H10OOH1-2<=>C5H10-1+HO2 1.040E+010 0.940 15100.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 C5H10OOH2-1<=>C5H10-1+HO2 2.210E+012 0.230 15600.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 C5H10OOH2-3<=>C5H10-2+HO2 4.543E+010 0.751 15100.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 C5H10OOH3-2<=>C5H10-2+HO2 4.066E+010 0.678 15034.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H10OOH1-3=>OH+CH2O+C4H8-1 9.100E+008 1.400 25500.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 C5H10OOH2-4=>OH+CH3CHO+C3H6 1.180E+009 1.200 22700.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 C5H10OOH3-1=>OH+C2H5CHO+C2H4 3.096E+018 -1.730 26820.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 C5H10OOH1-2<=>C2H5+AC3H5OOH 2.410E+010 1.020 28200.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 C5H10OOH1-4<=>C3H6+C2H4O2H 5.080E+011 0.700 28700.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 C5H10OOH2-5<=>C2H4+C3H6OOH2-1 6.860E+013 0.100 29000.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 !______________________________________________________________________________ !\REACTIONCLASS: \QOOH+O2=O2QOOH \A \N \EA !______________________________________________________________________________ C5H10OOH1-2+O2<=>C5H10OOH1-2O2 1.569E+014 -0.816 -536.5 !\AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OOH1-3+O2<=>C5H10OOH1-3O2 1.569E+014 -0.816 -536.5 !\AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OOH1-4+O2<=>C5H10OOH1-4O2 1.569E+014 -0.816 -536.5 !\AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OOH1-5+O2<=>C5H10OOH1-5O2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OOH2-1+O2<=>C5H10OOH2-1O2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OOH2-3+O2<=>C5H10OOH2-3O2 1.569E+014 -0.816 -536.5 !\AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OOH2-4+O2<=>C5H10OOH2-4O2 1.569E+014 -0.816 -536.5 !\AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OOH2-5+O2<=>C5H10OOH2-5O2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OOH3-1+O2<=>C5H10OOH3-1O2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OOH3-2+O2<=>C5H10OOH3-2O2 1.569E+014 -0.816 -536.5 !\AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH=EROOH+HO2 \A \N \EA !______________________________________________________________________________ C5H10OOH1-2O2<=>C5H92-1OOH+HO2 5.140E+009 1.010 29362.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH1-3O2<=>C5H92-1OOH+HO2 3.600E+010 0.730 29883.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH1-3O2<=>C5H92-5OOH+HO2 3.600E+010 0.730 29883.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH1-4O2<=>C5H91-5OOH+HO2 3.605E+009 1.130 30100.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH1-4O2<=>C5H92-5OOH+HO2 5.140E+009 1.010 29362.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH1-5O2<=>C5H91-5OOH+HO2 3.870E+007 1.580 28500.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH2-3O2<=>C5H92-4OOH+HO2 3.600E+010 0.730 29883.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH2-4O2<=>C5H92-4OOH+HO2 5.140E+009 1.010 29362.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH2-4O2<=>C5H91-4OOH+HO2 3.605E+009 1.130 30100.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH2-5O2<=>C5H91-4OOH+HO2 3.870E+007 1.580 28500.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH3-1O2<=>C5H91-3OOH+HO2 3.870E+007 1.580 28500.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 C5H10OOH3-2O2<=>C5H91-3OOH+HO2 3.605E+009 1.130 30100.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH=P(OOH)2 \A \N \EA !______________________________________________________________________________ C5H10OOH1-2O2<=>C5H93-1,2OOH 1.716E+09 0.900 29500.0 !\AUTHOR: !\REF: C5H10OOH1-2O2<=>C5H92-4,5OOH 7.033E+10 0.200 18500.0 !\AUTHOR: !\REF: C5H10OOH1-2O2<=>C5H91-4,5OOH 1.233E+06 1.500 20000.0 !\AUTHOR: !\REF: C5H10OOH1-3O2<=>C5H92-1,3OOH 3.432E+09 0.900 29500.0 !\AUTHOR: !\REF: C5H10OOH1-3O2<=>C5H92-3,5OOH 3.432E+09 0.900 29500.0 !\AUTHOR: !\REF: C5H10OOH1-3O2<=>C5H91-3,5OOH 2.877E+07 1.400 20800.0 !\AUTHOR: !\REF: C5H10OOH1-4O2<=>C5H92-1,4OOH 7.033E+10 0.200 18500.0 !\AUTHOR: !\REF: C5H10OOH1-4O2<=>C5H93-1,4OOH 1.716E+09 0.900 29500.0 !\AUTHOR: !\REF: C5H10OOH1-4O2<=>C5H91-2,5OOH 7.290E+08 1.100 33500.0 !\AUTHOR: !\REF: C5H10OOH1-5O2<=>C5H92-1,5OOH 3.718E+06 1.200 16600.0 !\AUTHOR: !\REF: DUP C5H10OOH1-5O2<=>C5H93-1,5OOH 1.360E+07 1.300 18200.0 !\AUTHOR: !\REF: C5H10OOH1-5O2<=>C5H92-1,5OOH 4.009E+08 1.100 30100.0 !\AUTHOR: !\REF: DUP C5H10OOH2-1O2<=>C5H93-1,2OOH 1.360E+07 1.300 18200.0 !\AUTHOR: !\REF: C5H10OOH2-1O2<=>C5H92-4,5OOH 3.718E+06 1.200 16600.0 !\AUTHOR: !\REF: C5H10OOH2-1O2<=>C5H91-4,5OOH 2.941E+05 1.500 19900.0 !\AUTHOR: !\REF: C5H10OOH2-3O2<=>C5H91-2,3OOH 2.877E+07 1.400 20800.0 !\AUTHOR: !\REF: C5H10OOH2-3O2<=>C5H92-3,4OOH 3.432E+09 0.900 29500.0 !\AUTHOR: !\REF: C5H10OOH2-3O2<=>C5H91-3,4OOH 2.877E+07 1.400 20800.0 !\AUTHOR: !\REF: C5H10OOH2-4O2<=>C5H91-2,4OOH 1.233E+06 1.500 20000.0 !\AUTHOR: !\REF: DUP C5H10OOH2-4O2<=>C5H93-2,4OOH 1.716E+09 0.900 29500.0 !\AUTHOR: !\REF: C5H10OOH2-4O2<=>C5H91-2,4OOH 7.290E+08 1.100 33500.0 !\AUTHOR: !\REF: DUP C5H10OOH2-5O2<=>C5H91-2,5OOH 2.941E+05 1.500 19900.0 !\AUTHOR: !\REF: C5H10OOH2-5O2<=>C5H93-1,4OOH 1.360E+07 1.300 18200.0 !\AUTHOR: !\REF: C5H10OOH2-5O2<=>C5H92-1,4OOH 4.009E+08 1.100 30100.0 !\AUTHOR: !\REF: C5H10OOH3-1O2<=>C5H92-1,3OOH 4.009E+08 1.100 30100.0 !\AUTHOR: !\REF: C5H10OOH3-1O2<=>C5H92-3,5OOH 3.718E+06 1.200 16600.0 !\AUTHOR: !\REF: C5H10OOH3-1O2<=>C5H91-3,5OOH 2.941E+05 1.500 19900.0 !\AUTHOR: !\REF: C5H10OOH3-2O2<=>C5H91-2,3OOH 7.290E+08 1.100 33500.0 !\AUTHOR: !\REF: C5H10OOH3-2O2<=>C5H92-3,4OOH 7.033E+10 0.200 18500.0 !\AUTHOR: !\REF: C5H10OOH3-2O2<=>C5H91-3,4OOH 1.233E+06 1.500 20000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH=KET+OH \A \N \EA !______________________________________________________________________________ C5H10OOH1-2O2<=>NC5KET12+OH 2.441E+07 1.600 27900.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 C5H10OOH1-3O2<=>NC5KET13+OH 1.098E+04 2.400 19900.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 C5H10OOH1-4O2<=>NC5KET14+OH 1.256E+03 2.200 17400.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 C5H10OOH1-5O2<=>NC5KET15+OH 1.115E+03 1.800 16600.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 C5H10OOH2-1O2<=>NC5KET21+OH 2.763E+08 1.200 25700.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 C5H10OOH2-3O2<=>NC5KET23+OH 1.748E+08 1.700 26000.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 C5H10OOH2-4O2<=>NC5KET24+OH 1.754E+02 3.100 17500.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 C5H10OOH2-5O2<=>NC5KET25+OH 3.768E+02 2.200 15300.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 C5H10OOH3-1O2<=>NC5KET31+OH 5.786E+01 2.900 17000.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 C5H10OOH3-2O2<=>NC5KET32+OH 1.748E+08 1.700 26000.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !____________________________________________________________________________________ !\REACTIONCLASS: \O2QOOH+O2Q'OOH=O=QOOH+OHQ'OOH+O2 \A \N \EA !____________________________________________________________________________________ C5H10OOH1-3O2+C5H10OOH1-3O2=>NC5KET31+C5H10OOH1-3OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H10OOH1-3O2+C5H10OOH2-4O2=>NC5KET31+C5H10OOH2-4OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H10OOH1-3O2+C5H10OOH2-4O2=>NC5KET24+C5H10OOH1-3OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H10OOH1-3O2+C5H10OOH3-1O2=>NC5KET31+C5H10OOH3-1OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H10OOH1-3O2+C5H10OOH3-1O2=>NC5KET13+C5H10OOH1-3OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H10OOH2-4O2+C5H10OOH2-4O2=>NC5KET24+C5H10OOH2-4OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H10OOH2-4O2+C5H10OOH3-1O2=>NC5KET24+C5H10OOH3-1OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H10OOH2-4O2+C5H10OOH3-1O2=>NC5KET13+C5H10OOH2-4OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: C5H10OOH3-1O2+C5H10OOH3-1O2=>NC5KET13+C5H10OOH3-1OH+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \P(OOH)2_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H91-3,4OOH=>C3KET12+C2H4+OH 3.096E+018 -1.730 26820.0 !\AUTHOR: !\REF: C5H91-3,5OOH=>C3KET13+C2H4+OH 3.096E+018 -1.730 26820.0 !\AUTHOR: !\REF: C5H91-4,5OOH=>AC3H5OOH+C2H4+HO2 6.860E+013 0.100 29000.0 !\AUTHOR: !\REF: C5H92-1,4OOH=>AC3H5OOH+CH3CHO+OH 2.410E+010 1.020 28200.0 !\AUTHOR: !\REF: C5H92-1,5OOH<=>AC3H5OOH+C2H4O2H 2.410E+010 1.020 28200.0 !\AUTHOR: !\REF: C5H92-4,5OOH=>HO2CH2CHO+C3H6+OH 1.180E+009 1.200 22700.0 !\AUTHOR: !\REF: C5H93-1,4OOH=>CH2O+C4H71-3OOH+OH 9.100E+008 1.400 25500.0 !\AUTHOR: !\REF: C5H93-1,5OOH=>CH2O+C4H71-4OOH+OH 1.820E+009 1.400 25500.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \KET_DECOMPOSITION \A \N \EA !______________________________________________________________________________ NC5KET12<=>NC5KET12O+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: NC5KET13<=>NC5KET13O+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: NC5KET14<=>NC5KET14O+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: NC5KET15<=>NC5KET15O+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: NC5KET21<=>NC5KET21O+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: NC5KET23<=>NC5KET23O+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: NC5KET24<=>NC5KET24O+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: NC5KET25<=>NC5KET25O+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: NC5KET31<=>NC5KET31O+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: NC5KET32<=>NC5KET32O+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: NC5KET12O<=>NC3H7CHO+HCO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 NC5KET13O<=>C2H5CHO+CH2CHO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 NC5KET14O<=>CH3CHO+CH2CH2CHO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 NC5KET15O<=>CH2O+C3H6CHO-1 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 NC5KET21O<=>CH2O+NC3H7CO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 NC5KET23O<=>C2H5CHO+CH3CO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 NC5KET24O<=>CH3CHO+CH3COCH2 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 NC5KET25O<=>CH2O+CH2CH2COCH3 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 NC5KET31O<=>C2H5COCH2+CH2O 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 NC5KET32O<=>CH3CHO+C2H5CO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 !______________________________________________________________________________ !\REACTIONCLASS: \KORCEK MECHANISM \A \N \EA !______________________________________________________________________________ NC5KET13<=>NC5CYCPER13 2.100E+008 0.000 28000.0 !\AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 NC5KET24<=>NC5CYCPER24 2.100E+008 0.000 28000.0 !\AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 NC5KET31<=>NC5CYCPER31 2.100E+008 0.000 28000.0 !\AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 NC5CYCPER13<=>HOCHO+C2H5COCH3 3.400E+013 0.000 34400.0 !\AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 NC5CYCPER13<=>CH3COOH+C2H5CHO 3.700E+013 0.000 36800.0 !\AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 NC5CYCPER24<=>CH3COOH+CH3COCH3 3.400E+013 0.000 34400.0 !\AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 NC5CYCPER31<=>C2H5COOH+CH3CHO 3.400E+013 0.000 34400.0 !\AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 !______________________________________________________________________________ !\REACTIONCLASS: \OHQOOH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H10OOH1-3OH=>CH2O+SC4H8OH-1+OH 1.000E+016 0.000 43000.0 !\AUTHOR: !\REF: H. J. CURRAN, P. GAFFURI, W. J. PITZ, C. K. WESTBROOK, COMBUST. FLAME, 1998, 114, 149-177 C5H10OOH2-4OH=>CH3CHO+C3H6OH2-1+OH 1.000E+016 0.000 43000.0 !\AUTHOR: !\REF: H. J. CURRAN, P. GAFFURI, W. J. PITZ, C. K. WESTBROOK, COMBUST. FLAME, 1998, 114, 149-177 C5H10OOH3-1OH=>C2H5CHO+PC2H4OH+OH 1.000E+016 0.000 43000.0 !\AUTHOR: !\REF: H. J. CURRAN, P. GAFFURI, W. J. PITZ, C. K. WESTBROOK, COMBUST. FLAME, 1998, 114, 149-177 !______________________________________________________________________________ !\REACTIONCLASS: \DIONE FORMATION \A \N \EA !______________________________________________________________________________ NC5KET13+OH=>NC5DIONE13+OH+H2O 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY NC5KET24+OH=>NC5DIONE24+OH+H2O 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY NC5KET31+OH=>NC5DIONE13+OH+H2O 2.000E+012 0.000 0.0 !\AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY !______________________________________________________________________________ !\REACTIONCLASS: \P(OOH)2=EROOH+HO2 \A \N \EA !______________________________________________________________________________ C5H91-2,3OOH<=>C5H91-3OOH+HO2 2.210E+012 0.230 15600.0 !\AUTHOR: !\REF: C5H91-2,4OOH<=>C5H91-4OOH+HO2 2.210E+012 0.230 15600.0 !\AUTHOR: !\REF: C5H91-2,5OOH<=>C5H91-5OOH+HO2 2.210E+012 0.230 15600.0 !\AUTHOR: !\REF: C5H92-1,3OOH<=>C5H91-3OOH+HO2 1.040E+010 0.940 15100.0 !\AUTHOR: !\REF: C5H92-1,3OOH<=>C5H92-1OOH+HO2 4.066E+010 0.678 15034.0 !\AUTHOR: !\REF: C5H92-1,4OOH<=>C5H91-4OOH+HO2 1.040E+010 0.940 15100.0 !\AUTHOR: !\REF: C5H92-1,5OOH<=>C5H91-5OOH+HO2 1.040E+010 0.940 15100.0 !\AUTHOR: !\REF: C5H92-3,4OOH<=>C5H92-4OOH+HO2 4.066E+010 0.678 15034.0 !\AUTHOR: !\REF: C5H92-3,5OOH<=>C5H92-5OOH+HO2 4.066E+010 0.678 15034.0 !\AUTHOR: !\REF: C5H93-1,2OOH<=>C5H92-1OOH+HO2 4.543E+010 0.751 15100.0 !\AUTHOR: !\REF: C5H93-1,4OOH<=>C5H92-5OOH+HO2 4.543E+010 0.751 15100.0 !\AUTHOR: !\REF: C5H93-2,4OOH<=>C5H92-4OOH+HO2 9.086E+010 0.751 15100.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \EROOH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H91-3OOH=>C2H5CHO+C2H3+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H91-3OOH=>C2H3CHO+C2H5+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H91-4OOH=>CH3CHO+C3H5-A+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H91-4OOH=>SC3H5CHO+CH3+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H91-5OOH=>CH2O+C4H71-4+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C5H92-1OOH=>CH2O+C4H71-1+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C5H92-4OOH=>CH3CHO+C3H5-S+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H92-4OOH=>SC3H5CHO+CH3+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H92-5OOH=>CH2O+C4H71-3+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \P(OOH)2=CETH-OOH+OH \A \N \EA !______________________________________________________________________________ C5H91-2,3OOH<=>C5H9O1-2OOH-3+OH 5.800E+010 0.430 10700.0 !\AUTHOR: !\REF: C5H91-2,3OOH<=>C5H9O1-3OOH-2+OH 1.015E+010 0.460 17700.0 !\AUTHOR: !\REF: C5H91-2,4OOH<=>C5H9O1-2OOH-4+OH 5.800E+010 0.430 10700.0 !\AUTHOR: !\REF: C5H91-2,4OOH<=>C5H9O1-4OOH-2+OH 1.240E+009 0.350 11200.0 !\AUTHOR: !\REF: C5H91-2,5OOH<=>C5H9O1-2OOH-5+OH 5.800E+010 0.430 10700.0 !\AUTHOR: !\REF: C5H91-2,5OOH<=>C5H9O1-5OOH-2+OH 1.445E+007 0.760 11300.0 !\AUTHOR: !\REF: C5H91-3,4OOH<=>C5H9O1-3OOH-4+OH 1.015E+010 0.460 17700.0 !\AUTHOR: !\REF: C5H91-3,4OOH<=>C5H9O1-4OOH-3+OH 1.240E+009 0.350 11200.0 !\AUTHOR: !\REF: C5H91-3,5OOH<=>C5H9O1-3OOH-5+OH 1.015E+010 0.460 17700.0 !\AUTHOR: !\REF: C5H91-3,5OOH<=>C5H9O1-5OOH-3+OH 1.445E+007 0.760 11300.0 !\AUTHOR: !\REF: C5H91-4,5OOH<=>C5H9O1-4OOH-5+OH 1.240E+009 0.350 11200.0 !\AUTHOR: !\REF: C5H91-4,5OOH<=>C5H9O1-5OOH-2+OH 1.445E+007 0.760 11300.0 !\AUTHOR: !\REF: C5H92-1,3OOH<=>C5H9O1-2OOH-3+OH 3.670E+009 0.930 10900.0 !\AUTHOR: !\REF: C5H92-1,3OOH<=>C5H9O2-3OOH-1+OH 7.040E+009 0.784 9591.0 !\AUTHOR: !\REF: C5H92-1,4OOH<=>C5H9O1-2OOH-4+OH 3.670E+009 0.930 10900.0 !\AUTHOR: !\REF: C5H92-1,4OOH<=>C5H9O2-4OOH-1+OH 1.340E+009 0.700 16415.0 !\AUTHOR: !\REF: C5H92-1,5OOH<=>C5H9O1-2OOH-5+OH 3.670E+009 0.930 10900.0 !\AUTHOR: !\REF: C5H92-1,5OOH<=>C5H9O1-4OOH-5+OH 2.410E+007 0.940 10000.0 !\AUTHOR: !\REF: C5H92-3,4OOH<=>C5H9O2-3OOH-4+OH 7.040E+009 0.784 9591.0 !\AUTHOR: !\REF: C5H92-3,4OOH<=>C5H9O2-4OOH-3+OH 1.340E+009 0.700 16415.0 !\AUTHOR: !\REF: C5H92-3,5OOH<=>C5H9O2-3OOH-5+OH 7.040E+009 0.784 9591.0 !\AUTHOR: !\REF: C5H92-3,5OOH<=>C5H9O1-4OOH-3+OH 2.410E+007 0.940 10000.0 !\AUTHOR: !\REF: C5H92-4,5OOH<=>C5H9O2-4OOH-1+OH 1.340E+009 0.700 16415.0 !\AUTHOR: !\REF: C5H92-4,5OOH<=>C5H9O1-4OOH-2+OH 2.410E+007 0.940 10000.0 !\AUTHOR: !\REF: C5H93-1,2OOH<=>C5H9O1-3OOH-2+OH 4.225E+008 0.900 15300.0 !\AUTHOR: !\REF: C5H93-1,2OOH<=>C5H9O2-3OOH-1+OH 2.441E+009 0.900 9403.0 !\AUTHOR: !\REF: C5H93-1,4OOH<=>C5H9O1-3OOH-4+OH 4.225E+008 0.900 15300.0 !\AUTHOR: !\REF: C5H93-1,4OOH<=>C5H9O2-3OOH-5+OH 2.441E+009 0.900 9403.0 !\AUTHOR: !\REF: C5H93-1,5OOH<=>C5H9O1-3OOH-5+OH 4.225E+008 0.900 15300.0 !\AUTHOR: !\REF: C5H93-2,4OOH<=>C5H9O2-3OOH-4+OH 4.881E+009 0.900 9403.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \CETH-OOH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H9O1-2OOH-3=>C2H5CHO+CH2CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-3OOH-2=>C2H5CHO+CH2CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-3OOH-2=>CH2O+C3H6CHO-3+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-2OOH-4=>CH3CHO+C3H5O+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-4OOH-2=>CH2O+C3H6CHO-2+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-4OOH-2=>C3H6+OCH2CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-2OOH-5<=>C5H9O1-2O-5+OH 4.151E+019 -1.310 45700.0 !\AUTHOR: !\REF: C5H9O1-5OOH-2=>CH2O+C3H6CHO-1+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-5OOH-2=>C2H4+CH2OCH2CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-3OOH-4=>CH3CHO+CH2CH2CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-4OOH-3=>C2H4+C2H4OCHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-3OOH-5=>CH2O+C4H7O1-4+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C5H9O1-5OOH-3<=>CH2CH2OCH2CH2CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O1-4OOH-5=>CH2O+C3H6CHO-1+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C5H9O2-3OOH-1=>CH2O+C3H6CHO-3+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C5H9O2-4OOH-1=>CH2O+C3H6CHO-2+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C5H9O2-4OOH-3=>CH3CHO+CH3CHCHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C5H9O2-3OOH-5=>CH2O+C4H71-O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \CETH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H10O1-2+OH=>CH2CO+NC3H7+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O1-3+OH=>C2H4+C2H5CO+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O1-4+OH=>CH3COCH2+C2H4+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O1-5+OH=>CH2CH2CHO+C2H4+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O2-3+OH=>CH3CHCO+C2H5+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O2-4+OH=>CH3CO+C3H6+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O1-2+OH=>C2H3CHO+C2H5+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O1-3+OH=>HCO+C4H8-1+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O1-4+OH=>CH2CHO+C3H6+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O1-5+OH=>CH2O+C4H71-3+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O2-3+OH=>C2H3COCH3+CH3+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O2-4+OH=>CH3CHO+C3H5-S+H2O 2.260E+003 2.730 -4688.6 !\AUTHOR: !\REF: C5H10O1-2+HO2=>CH2CO+NC3H7+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O1-3+HO2=>C2H4+C2H5CO+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O1-4+HO2=>CH3COCH2+C2H4+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O1-5+HO2=>CH2CH2CHO+C2H4+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O2-3+HO2=>CH3CHCO+C2H5+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O2-4+HO2=>CH3CO+C3H6+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O1-2+HO2=>C2H3CHO+C2H5+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O1-3+HO2=>HCO+C4H8-1+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O1-4+HO2=>CH2CHO+C3H6+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O1-5+HO2=>CH2O+C4H71-3+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O2-3+HO2=>C2H3COCH3+CH3+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: C5H10O2-4+HO2=>CH3CHO+C3H5-S+H2O2 1.720E+001 3.460 9733.3 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA !______________________________________________________________________________ C5H81-3+OH<=>CH2O+C4H71-3 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: C5H81-3+OH<=>C2H3CHO+C2H5 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: C5H81-3+OH<=>CH3CHO+C3H5-S 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: OCH2CHO<=>CH2O+HCO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF: C5H9O1-2O-5=>CH2O+CH2CHO+C2H4 1.326E+021 -2.349 25084.0 !\AUTHOR: !\REF: CH2OCH2CHO<=>CH2O+CH2CHO 1.600E+013 0.000 25500.0 !\AUTHOR: !\REF: C2H4OCHO<=>CH3CHO+HCO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF: C4H7O1-4<=>CH2O+C3H5-A 1.326E+021 -2.349 25084.0 !\AUTHOR: !\REF: CH2CH2OCH2CH2CHO=>CH2O+C2H4+CH2CHO 1.600E+013 0.000 25500.0 !\AUTHOR: !\REF: NC5DIONE13+OH=>CH3CHCO+CH2CHO+H2O 2.360E+002 3.150 3050.0 !\AUTHOR: !\REF: PELUCCHI ET AL., COMBUST. FLAME, 162, 2015, 265-286 NC5DIONE24+OH=>CH2CO+CH3COCH2+H2O 1.720E+005 2.400 815.0 !\AUTHOR: !\REF: PELUCCHI ET AL., COMBUST. FLAME, 162, 2015, 265-286 !------------------------------------------------------------------------------ !\ENDSUBMECH: \NC5H12 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \IC5H12 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ IC5H12<=>IC3H7+C2H5 1.469E+026 -2.659 86860.0 !\AUTHOR: !\REF: 7/10/2013 PLOG / 1.000E-002 4.070E+095 -23.37 121614. / !FIT FROM: 1000-2000 K ERROR IN FIT: 4% PLOG / 1.000E-001 2.800E+090 -21.55 122339. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+000 8.580E+079 -18.27 119001. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 3.960E+075 -16.97 117015. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 1.410E+069 -15.06 113723. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 7.290E+063 -13.51 110811. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 2.460E+058 -11.91 107645. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 1.550E+051 -9.83 103292. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% IC5H12<=>SC4H9+CH3 8.694E+023 -2.019 87290.0 !\AUTHOR: !\REF: 7/10/2013 PLOG / 1.000E-002 1.050E+093 -22.64 121641. / !FIT FROM: 1000-2000 K ERROR IN FIT: 4% PLOG / 1.000E-001 1.310E+088 -20.89 122563. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+000 6.800E+077 -17.67 119420. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 3.550E+073 -16.39 117484. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 1.430E+067 -14.49 114248. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 7.810E+061 -12.94 111365. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 2.700E+056 -11.35 108218. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 1.660E+049 -9.26 103871. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% IC5H12<=>IC4H9+CH3 1.067E+021 -1.460 89070.0 !\AUTHOR: !\REF: 7/10/2013 PLOG / 1.000E-002 2.910E+088 -21.68 121666. / !FIT FROM: 1000-2000 K ERROR IN FIT: 4% PLOG / 1.000E-001 4.790E+084 -20.23 123421. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 1.000E+000 2.450E+075 -17.28 121108. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+000 2.210E+071 -16.05 119391. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 1.560E+065 -14.22 116397. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 1.120E+060 -12.70 113651. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 4.350E+054 -11.12 110591. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 2.490E+047 -9.02 106282. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% IC5H12<=>AC5H11+H 5.090E+017 -0.417 101180.0 !\AUTHOR: !\REF: 7/10/2013 PLOG / 1.000E-002 8.010E+067 -16.14 118712. / !FIT FROM: 1000-2000 K ERROR IN FIT: 7% PLOG / 1.000E-001 1.480E+072 -16.92 125626. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E+000 7.250E+070 -16.14 129319. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+000 9.570E+068 -15.50 129394. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 5.000E+000 2.140E+065 -14.33 128592. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 4.960E+061 -13.21 127269. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 2.300E+057 -11.91 125334. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 5.700E+050 -9.95 121933. / !FIT FROM: 1000-2000 K ERROR IN FIT: 1% IC5H12<=>BC5H11+H 6.342E+018 -0.784 96250.0 !\AUTHOR: !\REF: 7/10/2013 PLOG / 1.000E-002 1.240E+077 -18.65 120361. / !FIT FROM: 1000-2000 K ERROR IN FIT: 6% PLOG / 1.000E-001 1.430E+078 -18.53 125424. / !FIT FROM: 1000-2000 K ERROR IN FIT: 4% PLOG / 1.000E+000 2.480E+073 -16.81 126657. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+000 3.390E+070 -15.90 125951. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 4.900E+065 -14.41 124153. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 1.950E+061 -13.09 122150. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 2.310E+056 -11.63 119644. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 2.030E+049 -9.56 115729. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% IC5H12<=>CC5H11+H 1.739E+018 -0.685 97930.0 !\AUTHOR: !\REF: 7/10/2013 PLOG / 1.000E-002 7.610E+073 -17.85 119817. / !FIT FROM: 1000-2000 K ERROR IN FIT: 6% PLOG / 1.000E-001 1.220E+076 -18.05 125581. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E+000 3.070E+072 -16.65 127663. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+000 8.790E+069 -15.82 127218. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+000 3.060E+065 -14.44 125747. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 2.110E+061 -13.18 123961. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 3.770E+056 -11.76 121634. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 4.400E+049 -9.73 117871. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% IC5H12<=>DC5H11+H 5.061E+017 -0.633 101180.0 !\AUTHOR: !\REF: 7/10/2013 PLOG / 1.000E-002 7.960E+067 -16.35 118712. / !FIT FROM: 1000-2000 K ERROR IN FIT: 7% PLOG / 1.000E-001 1.480E+072 -17.13 125626. / !FIT FROM: 1000-2000 K ERROR IN FIT: 5% PLOG / 1.000E+000 7.210E+070 -16.36 129319. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 2.000E+000 9.510E+068 -15.71 129394. / !FIT FROM: 1000-2000 K ERROR IN FIT: 3% PLOG / 5.000E+000 2.130E+065 -14.55 128592. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 1.000E+001 4.940E+061 -13.43 127269. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 2.000E+001 2.290E+057 -12.12 125334. / !FIT FROM: 1000-2000 K ERROR IN FIT: 2% PLOG / 5.000E+001 5.660E+050 -10.17 121933. / !FIT FROM: 1000-2000 K ERROR IN FIT: 1% !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ !\SITE: \PRIMARY IC5H12+O2<=>AC5H11+HO2 4.200E+013 0.000 52800.0 IC5H12+O2<=>DC5H11+HO2 2.100E+013 0.000 52800.0 IC5H12+O<=>AC5H11+OH 1.130E+014 0.000 7850.0 IC5H12+O<=>DC5H11+OH 1.046E+006 2.424 4766.0 IC5H12+H<=>AC5H11+H2 3.490E+005 2.690 6450.0 IC5H12+H<=>DC5H11+H2 1.745E+005 2.690 6450.0 IC5H12+OH<=>AC5H11+H2O 3.348E+006 2.078 375.6 !\AUTHOR: !\REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 IC5H12+OH<=>DC5H11+H2O 1.366E+007 1.813 868.4 !\AUTHOR: !\REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 IC5H12+HO2<=>AC5H11+H2O2 4.080E+001 3.590 17160.0 IC5H12+HO2<=>DC5H11+H2O2 2.040E+001 3.590 17160.0 IC5H12+CH3<=>AC5H11+CH4 9.040E-001 3.650 7154.0 IC5H12+CH3<=>DC5H11+CH4 4.520E-001 3.650 7154.0 IC5H12+CH3O<=>AC5H11+CH3OH 3.000E+011 0.000 7000.0 IC5H12+CH3O<=>DC5H11+CH3OH 1.500E+011 0.000 7000.0 IC5H12+CH3O2<=>AC5H11+CH3O2H 1.386E+000 3.970 18280.0 IC5H12+CH3O2<=>DC5H11+CH3O2H 6.930E-001 3.970 18280.0 IC5H12+C2H5<=>AC5H11+C2H6 1.000E+011 0.000 13400.0 IC5H12+C2H5<=>DC5H11+C2H6 5.000E+010 0.000 13400.0 IC5H12+C2H3<=>AC5H11+C2H4 1.000E+012 0.000 18000.0 IC5H12+C2H3<=>DC5H11+C2H4 5.000E+011 0.000 18000.0 IC5H12+O2CHO<=>AC5H11+HO2CHO 1.680E+013 0.000 20440.0 IC5H12+O2CHO<=>DC5H11+HO2CHO 8.400E+012 0.000 20440.0 IC5H12+AC5H11<=>DC5H11+IC5H12 7.500E+010 0.000 12300.0 IC5H12+BC5H11<=>DC5H11+IC5H12 7.500E+010 0.000 12300.0 IC5H12+CC5H11<=>DC5H11+IC5H12 7.500E+010 0.000 12300.0 !\SITE: \SECONDARY IC5H12+O2<=>CC5H11+HO2 1.400E+013 0.000 50160.0 IC5H12+O<=>CC5H11+OH 5.946E+005 2.439 2846.0 IC5H12+H<=>CC5H11+H2 1.300E+006 2.400 4471.0 IC5H12+OH<=>CC5H11+H2O 7.053E+009 0.935 504.7 !\AUTHOR: !\REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 IC5H12+HO2<=>CC5H11+H2O2 6.320E+001 3.370 13720.0 IC5H12+CH3<=>CC5H11+CH4 8.400E+004 2.133 7574.0 IC5H12+CH3O<=>CC5H11+CH3OH 1.100E+011 0.000 5000.0 IC5H12+CH3O2<=>CC5H11+CH3O2H 1.019E+001 3.580 14810.0 IC5H12+C2H5<=>CC5H11+C2H6 5.000E+010 0.000 10400.0 IC5H12+C2H3<=>CC5H11+C2H4 4.000E+011 0.000 16800.0 IC5H12+O2CHO<=>CC5H11+HO2CHO 5.600E+012 0.000 17690.0 IC5H12+AC5H11<=>CC5H11+IC5H12 5.000E+010 0.000 10400.0 IC5H12+BC5H11<=>CC5H11+IC5H12 5.000E+010 0.000 10400.0 !\SITE: \TERTIARY IC5H12+O2<=>BC5H11+HO2 7.000E+012 0.000 48000.0 IC5H12+O<=>BC5H11+OH 3.968E+005 2.401 1150.0 IC5H12+H<=>BC5H11+H2 6.020E+005 2.400 2583.0 IC5H12+OH<=>BC5H11+H2O 4.844E+006 1.840 -999.6 !\AUTHOR: !\REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 IC5H12+HO2<=>BC5H11+H2O2 6.504E+002 3.010 12090.0 IC5H12+CH3<=>BC5H11+CH4 6.010E-010 6.360 893.0 IC5H12+CH3O<=>BC5H11+CH3OH 1.900E+010 0.000 2800.0 IC5H12+CH3O2<=>BC5H11+CH3O2H 2.620E+002 3.120 11100.0 IC5H12+C2H5<=>BC5H11+C2H6 1.000E+011 0.000 7900.0 IC5H12+C2H3<=>BC5H11+C2H4 2.000E+011 0.000 14300.0 IC5H12+O2CHO<=>BC5H11+HO2CHO 1.500E+004 2.500 12260.0 IC5H12+AC5H11<=>BC5H11+IC5H12 2.500E+010 0.000 7900.0 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ C3H6+C2H5<=>AC5H11 1.420E+003 2.670 6850.0 C4H8-1+CH3<=>AC5H11 1.890E+003 2.670 6850.0 AC5H10+H<=>AC5H11 6.250E+011 0.510 2620.0 IC4H8+CH3<=>BC5H11 4.400E+004 2.480 6130.0 AC5H10+H<=>BC5H11 1.060E+012 0.510 1230.0 BC5H10+H<=>BC5H11 6.250E+011 0.510 2620.0 C4H8-2+CH3<=>CC5H11 1.890E+003 2.670 6850.0 BC5H10+H<=>CC5H11 2.500E+011 0.510 2620.0 CC5H10+H<=>CC5H11 6.250E+011 0.510 2620.0 C2H4+IC3H7<=>DC5H11 8.800E+003 2.480 6130.0 CC5H10+H<=>DC5H11 2.500E+011 0.510 2620.0 !______________________________________________________________________________ !\REACTIONCLASS: \R+O2=E+HO2 \A \N \EA !______________________________________________________________________________ AC5H11+O2<=>AC5H10+HO2 8.370E-001 3.590 11960.0 BC5H11+O2<=>AC5H10+HO2 5.350E-001 3.710 9322.0 BC5H11+O2<=>BC5H10+HO2 1.070E+000 3.710 9322.0 CC5H11+O2<=>BC5H10+HO2 1.070E+000 3.710 9322.0 CC5H11+O2<=>CC5H10+HO2 5.350E-001 3.710 9322.0 DC5H11+O2<=>CC5H10+HO2 8.370E-001 3.590 11960.0 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA !______________________________________________________________________________ AC5H11<=>DC5H11 3.000E+011 0.000 21100.0 !______________________________________________________________________________ !\REACTIONCLASS: \R+O2=RO2 \A \N \EA !______________________________________________________________________________ AC5H11+O2<=>AC5H11O2 6.865E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 BC5H11+O2<=>BC5H11O2 9.756E+011 0.325 -417.3 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 CC5H11+O2<=>CC5H11O2 3.487E+014 -0.816 -536.5 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 DC5H11+O2<=>DC5H11O2 6.865E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !______________________________________________________________________________ !\REACTIONCLASS: \R+R'O2=RO+R'O \A \N \EA !______________________________________________________________________________ AC5H11+HO2<=>AC5H11O+OH 9.000E+012 0.000 -1000.0 BC5H11+HO2<=>BC5H11O+OH 9.000E+012 0.000 -1000.0 CC5H11+HO2<=>CC5H11O+OH 9.000E+012 0.000 -1000.0 DC5H11+HO2<=>DC5H11O+OH 9.000E+012 0.000 -1000.0 AC5H11+CH3O2<=>AC5H11O+CH3O 9.000E+012 0.000 -1000.0 BC5H11+CH3O2<=>BC5H11O+CH3O 9.000E+012 0.000 -1000.0 CC5H11+CH3O2<=>CC5H11O+CH3O 9.000E+012 0.000 -1000.0 DC5H11+CH3O2<=>DC5H11O+CH3O 9.000E+012 0.000 -1000.0 AC5H11+AC5H11O2<=>AC5H11O+AC5H11O 9.000E+012 0.000 -1000.0 AC5H11+BC5H11O2<=>AC5H11O+BC5H11O 9.000E+012 0.000 -1000.0 AC5H11+CC5H11O2<=>AC5H11O+CC5H11O 9.000E+012 0.000 -1000.0 AC5H11+DC5H11O2<=>AC5H11O+DC5H11O 9.000E+012 0.000 -1000.0 BC5H11+AC5H11O2<=>BC5H11O+AC5H11O 9.000E+012 0.000 -1000.0 BC5H11+BC5H11O2<=>BC5H11O+BC5H11O 9.000E+012 0.000 -1000.0 BC5H11+CC5H11O2<=>BC5H11O+CC5H11O 9.000E+012 0.000 -1000.0 BC5H11+DC5H11O2<=>BC5H11O+DC5H11O 9.000E+012 0.000 -1000.0 CC5H11+AC5H11O2<=>CC5H11O+AC5H11O 9.000E+012 0.000 -1000.0 CC5H11+BC5H11O2<=>CC5H11O+BC5H11O 9.000E+012 0.000 -1000.0 CC5H11+CC5H11O2<=>CC5H11O+CC5H11O 9.000E+012 0.000 -1000.0 CC5H11+DC5H11O2<=>CC5H11O+DC5H11O 9.000E+012 0.000 -1000.0 DC5H11+AC5H11O2<=>DC5H11O+AC5H11O 9.000E+012 0.000 -1000.0 DC5H11+BC5H11O2<=>DC5H11O+BC5H11O 9.000E+012 0.000 -1000.0 DC5H11+CC5H11O2<=>DC5H11O+CC5H11O 9.000E+012 0.000 -1000.0 DC5H11+DC5H11O2<=>DC5H11O+DC5H11O 9.000E+012 0.000 -1000.0 !______________________________________________________________________________ !\REACTIONCLASS: \RO2=QOOH \A \N \EA !______________________________________________________________________________ AC5H11O2<=>AC5H10OOH-A 4.910E+007 1.300 21500.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 AC5H11O2<=>AC5H10OOH-B 2.309E+009 0.800 27100.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 AC5H11O2<=>AC5H10OOH-C 1.360E+007 1.300 18200.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 AC5H11O2<=>AC5H10OOH-D 1.233E+006 1.500 20000.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 BC5H11O2<=>BC5H10OOH-A 3.014E+009 1.200 33500.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 BC5H11O2<=>BC5H10OOH-C 6.513E+009 0.700 30100.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 BC5H11O2<=>BC5H10OOH-D 1.504E+008 1.100 21900.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 CC5H11O2<=>CC5H10OOH-A 2.877E+007 1.400 20800.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 CC5H11O2<=>CC5H10OOH-B 7.449E+009 0.600 27300.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 CC5H11O2<=>CC5H10OOH-D 1.458E+009 1.100 33500.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 DC5H11O2<=>DC5H10OOH-A 2.467E+006 1.500 20000.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 DC5H11O2<=>DC5H10OOH-B 1.231E+007 1.200 15400.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 DC5H11O2<=>DC5H10OOH-C 4.009E+008 1.100 30100.0 !\AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !______________________________________________________________________________ !\REACTIONCLASS: \RO2=E+HO2 \A \N \EA !______________________________________________________________________________ AC5H11O2<=>AC5H10+HO2 1.260E+008 1.320 28900.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 BC5H11O2<=>AC5H10+HO2 2.448E+010 0.890 29500.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 BC5H11O2<=>BC5H10+HO2 1.124E+011 0.580 29600.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 CC5H11O2<=>BC5H10+HO2 3.500E+010 0.710 30100.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 CC5H11O2<=>CC5H10+HO2 1.476E+009 1.210 29800.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 DC5H11O2<=>CC5H10+HO2 1.518E+007 1.660 28400.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 !______________________________________________________________________________ !\REACTIONCLASS: \RO2+HO2=RO2H+O2 \A \N \EA !______________________________________________________________________________ AC5H11O2+HO2<=>AC5H11O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: !\REF: BC5H11O2+HO2<=>BC5H11O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: !\REF: CC5H11O2+HO2<=>CC5H11O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: !\REF: DC5H11O2+HO2<=>DC5H11O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+H2O2=RO2H+HO2 \A \N \EA !______________________________________________________________________________ AC5H11O2+H2O2<=>AC5H11O2H+HO2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF: BC5H11O2+H2O2<=>BC5H11O2H+HO2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF: CC5H11O2+H2O2<=>CC5H11O2H+HO2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF: DC5H11O2+H2O2<=>DC5H11O2H+HO2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+F=RO2H+R' \A \N \EA !______________________________________________________________________________ !\SITE: \PRIMARY IC5H12+AC5H11O2<=>AC5H11+AC5H11O2H 1.210E+013 0.000 20430.0 !\AUTHOR: !\REF: IC5H12+BC5H11O2<=>AC5H11+BC5H11O2H 1.210E+013 0.000 20430.0 !\AUTHOR: !\REF: IC5H12+CC5H11O2<=>AC5H11+CC5H11O2H 1.210E+013 0.000 20430.0 !\AUTHOR: !\REF: IC5H12+DC5H11O2<=>AC5H11+DC5H11O2H 1.210E+013 0.000 20430.0 !\AUTHOR: !\REF: IC5H12+AC5H11O2<=>DC5H11+AC5H11O2H 6.048E+012 0.000 20430.0 !\AUTHOR: !\REF: IC5H12+BC5H11O2<=>DC5H11+BC5H11O2H 6.048E+012 0.000 20430.0 !\AUTHOR: !\REF: IC5H12+CC5H11O2<=>DC5H11+CC5H11O2H 6.048E+012 0.000 20430.0 !\AUTHOR: !\REF: IC5H12+DC5H11O2<=>DC5H11+DC5H11O2H 6.048E+012 0.000 20430.0 !\AUTHOR: !\REF: !\SITE: \SECONDARY IC5H12+AC5H11O2<=>CC5H11+AC5H11O2H 4.032E+012 0.000 17700.0 !\AUTHOR: !\REF: IC5H12+BC5H11O2<=>CC5H11+BC5H11O2H 4.032E+012 0.000 17700.0 !\AUTHOR: !\REF: IC5H12+CC5H11O2<=>CC5H11+CC5H11O2H 4.032E+012 0.000 17700.0 !\AUTHOR: !\REF: IC5H12+DC5H11O2<=>CC5H11+DC5H11O2H 4.032E+012 0.000 17700.0 !\AUTHOR: !\REF: !\SITE: \TERTIARY IC5H12+AC5H11O2<=>BC5H11+AC5H11O2H 2.016E+012 0.000 16000.0 !\AUTHOR: !\REF: IC5H12+BC5H11O2<=>BC5H11+BC5H11O2H 2.016E+012 0.000 16000.0 !\AUTHOR: !\REF: IC5H12+CC5H11O2<=>BC5H11+CC5H11O2H 2.016E+012 0.000 16000.0 !\AUTHOR: !\REF: IC5H12+DC5H11O2<=>BC5H11+DC5H11O2H 2.016E+012 0.000 16000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+CH3O2=RO+CH3O+O2 \A \N \EA !______________________________________________________________________________ AC5H11O2+CH3O2=>AC5H11O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: BC5H11O2+CH3O2=>BC5H11O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: CC5H11O2+CH3O2=>CC5H11O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: DC5H11O2+CH3O2=>DC5H11O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+R'O2=RO+R'O+O2 \A \N \EA !______________________________________________________________________________ AC5H11O2+AC5H11O2=>AC5H11O+AC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: AC5H11O2+BC5H11O2=>AC5H11O+BC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: AC5H11O2+CC5H11O2=>AC5H11O+CC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: AC5H11O2+DC5H11O2=>AC5H11O+DC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: BC5H11O2+BC5H11O2=>BC5H11O+BC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: BC5H11O2+CC5H11O2=>BC5H11O+CC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: BC5H11O2+DC5H11O2=>BC5H11O+DC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: CC5H11O2+CC5H11O2=>CC5H11O+CC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: CC5H11O2+DC5H11O2=>CC5H11O+DC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: DC5H11O2+DC5H11O2=>DC5H11O+DC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2H=RO+OH \A \N \EA !______________________________________________________________________________ AC5H11O2H<=>AC5H11O+OH 3.031E+020 -1.414 46072.1 !\AUTHOR: !\REF: BC5H11O2H<=>BC5H11O+OH 8.618E+020 -1.641 45155.6 !\AUTHOR: !\REF: CC5H11O2H<=>CC5H11O+OH 1.129E+021 -1.555 45777.4 !\AUTHOR: !\REF: DC5H11O2H<=>DC5H11O+OH 3.591E+020 -1.436 46103.7 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO_DECOMPOSITION \A \N \EA !______________________________________________________________________________ CH2O+SC4H9<=>AC5H11O 5.000E+010 0.000 2330.0 !\AUTHOR: !\REF: C2H5+CH3COCH3<=>BC5H11O 8.330E+009 0.000 7240.0 !\AUTHOR: !\REF: CH3CHO+IC3H7<=>CC5H11O 1.665E+010 0.000 5230.0 !\AUTHOR: !\REF: CH2O+IC4H9<=>DC5H11O 5.000E+010 0.000 2330.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \QOOH=CETH+OH \A \N \EA !______________________________________________________________________________ AC5H10OOH-A<=>A-AC5H10O+OH 4.100E+010 0.360 17200.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 AC5H10OOH-B<=>A-BC5H10O+OH 7.190E+009 0.880 9600.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 AC5H10OOH-C<=>A-CC5H10O+OH 1.701E+009 0.734 14983.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 AC5H10OOH-D<=>A-DC5H10O+OH 5.200E+008 0.670 10500.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 BC5H10OOH-A<=>A-BC5H10O+OH 1.050E+012 0.150 9600.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 BC5H10OOH-C<=>B-CC5H10O+OH 4.270E+010 0.520 8800.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 BC5H10OOH-D<=>B-DC5H10O+OH 1.030E+010 0.550 16200.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 CC5H10OOH-A<=>A-CC5H10O+OH 3.792E+007 1.517 16033.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 CC5H10OOH-B<=>B-CC5H10O+OH 5.360E+010 0.540 8900.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 CC5H10OOH-D<=>C-DC5H10O+OH 1.530E+010 0.640 10500.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 DC5H10OOH-A<=>A-DC5H10O+OH 5.200E+008 0.670 10500.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 DC5H10OOH-B<=>B-DC5H10O+OH 2.850E+008 0.920 13400.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 DC5H10OOH-C<=>C-DC5H10O+OH 1.120E+010 0.820 10900.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ !\REACTIONCLASS: \QOOH=E+HO2 \A \N \EA !______________________________________________________________________________ AC5H10OOH-B<=>AC5H10+HO2 8.380E+009 0.920 14500.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 BC5H10OOH-A<=>AC5H10+HO2 3.890E+013 -0.150 15500.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 BC5H10OOH-C<=>BC5H10+HO2 3.010E+011 0.350 15200.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 CC5H10OOH-B<=>BC5H10+HO2 9.790E+012 0.040 15400.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 CC5H10OOH-D<=>CC5H10+HO2 6.830E+009 0.920 15100.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 DC5H10OOH-C<=>CC5H10+HO2 6.240E+010 0.720 15000.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ AC5H10OOH-C=>OH+CH2O+C4H8-2 1.960E+009 1.200 23400.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 AC5H10OOH-A=>OH+CH2O+C4H8-1 8.283E+013 -0.170 30090.0 !\AUTHOR: !\REF: BC5H10OOH-D=>OH+CH3COCH3+C2H4 1.182E+020 -2.060 24210.0 !\AUTHOR: !\REF: CC5H10OOH-A=>OH+CH3CHO+C3H6 3.530E+009 1.200 21900.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 DC5H10OOH-B=>OH+CH2O+IC4H8 6.270E+008 1.400 23600.0 !\AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ !\REACTIONCLASS: \QOOH+O2=O2QOOH \A \N \EA !______________________________________________________________________________ AC5H10OOH-A+O2<=>AC5H10OOH-AO2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 AC5H10OOH-B+O2<=>AC5H10OOH-BO2 4.390E+011 0.325 -417.3 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 AC5H10OOH-C+O2<=>AC5H10OOH-CO2 1.569E+014 -0.816 -536.5 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 AC5H10OOH-D+O2<=>AC5H10OOH-DO2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 BC5H10OOH-A+O2<=>BC5H10OOH-AO2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 BC5H10OOH-C+O2<=>BC5H10OOH-CO2 1.569E+014 -0.816 -536.5 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 BC5H10OOH-D+O2<=>BC5H10OOH-DO2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 CC5H10OOH-A+O2<=>CC5H10OOH-AO2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 CC5H10OOH-B+O2<=>CC5H10OOH-BO2 4.390E+011 0.325 -417.3 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 CC5H10OOH-D+O2<=>CC5H10OOH-DO2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 DC5H10OOH-A+O2<=>DC5H10OOH-AO2 3.089E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 DC5H10OOH-B+O2<=>DC5H10OOH-BO2 4.390E+011 0.325 -417.3 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 DC5H10OOH-C+O2<=>DC5H10OOH-CO2 1.569E+014 -0.816 -536.5 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH=EROOH+HO2 \A \N \EA !______________________________________________________________________________ AC5H10OOH-AO2<=>C5H9A-AOOH+HO2 1.260E+008 1.320 28900.0 !\AUTHOR: !\REF: AC5H10OOH-BO2<=>C5H9A-AOOH+HO2 2.448E+010 0.890 29500.0 !\AUTHOR: !\REF: AC5H10OOH-BO2<=>C5H9B-AOOH+HO2 1.124E+011 0.580 29600.0 !\AUTHOR: !\REF: AC5H10OOH-CO2<=>C5H9B-AOOH+HO2 3.500E+010 0.710 30100.0 !\AUTHOR: !\REF: AC5H10OOH-CO2<=>C5H9C-AOOH+HO2 1.476E+009 1.210 29800.0 !\AUTHOR: !\REF: AC5H10OOH-DO2<=>C5H9C-AOOH+HO2 1.518E+007 1.660 28400.0 !\AUTHOR: !\REF: BC5H10OOH-CO2<=>C5H9C-BOOH+HO2 1.476E+009 1.210 29800.0 !\AUTHOR: !\REF: BC5H10OOH-DO2<=>C5H9C-BOOH+HO2 1.518E+007 1.660 28400.0 !\AUTHOR: !\REF: CC5H10OOH-AO2<=>C5H9A-COOH+HO2 1.260E+008 1.320 28900.0 !\AUTHOR: !\REF: CC5H10OOH-BO2<=>C5H9A-COOH+HO2 2.448E+010 0.890 29500.0 !\AUTHOR: !\REF: DC5H10OOH-AO2<=>C5H9A-DOOH+HO2 1.260E+008 1.320 28900.0 !\AUTHOR: !\REF: DC5H10OOH-BO2<=>C5H9A-DOOH+HO2 2.448E+010 0.890 29500.0 !\AUTHOR: !\REF: DC5H10OOH-BO2<=>C5H9B-DOOH+HO2 1.124E+011 0.580 29600.0 !\AUTHOR: !\REF: DC5H10OOH-CO2<=>C5H9B-DOOH+HO2 3.500E+010 0.710 30100.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH=P(OOH)2 \A \N \EA !______________________________________________________________________________ AC5H10OOH-AO2<=>C5H9B-A,AOOH 2.309E+009 0.800 27100.0 !\AUTHOR: !\REF: AC5H10OOH-AO2<=>C5H9C-A,AOOH 1.360E+007 1.300 18200.0 !\AUTHOR: !\REF: AC5H10OOH-AO2<=>C5H9D-A,AOOH 1.233E+006 1.500 20000.0 !\AUTHOR: !\REF: AC5H10OOH-BO2<=>C5H9A-A,BOOH 3.014E+009 1.200 33500.0 !\AUTHOR: !\REF: AC5H10OOH-BO2<=>C5H9C-A,BOOH 6.513E+009 0.700 30100.0 !\AUTHOR: !\REF: AC5H10OOH-BO2<=>C5H9D-A,BOOH 1.504E+008 1.100 21900.0 !\AUTHOR: !\REF: AC5H10OOH-CO2<=>C5H9A-A,COOH 2.877E+007 1.400 20800.0 !\AUTHOR: !\REF: AC5H10OOH-CO2<=>C5H9B-A,COOH 7.449E+009 0.600 27300.0 !\AUTHOR: !\REF: AC5H10OOH-CO2<=>C5H9D-A,COOH 1.458E+009 1.100 33500.0 !\AUTHOR: !\REF: AC5H10OOH-DO2<=>C5H9A-A,DOOH 2.467E+006 1.500 20000.0 !\AUTHOR: !\REF: AC5H10OOH-DO2<=>C5H9B-A,DOOH 1.231E+007 1.200 15400.0 !\AUTHOR: !\REF: AC5H10OOH-DO2<=>C5H9C-A,DOOH 4.009E+008 1.100 30100.0 !\AUTHOR: !\REF: BC5H10OOH-AO2<=>C5H9A-A,BOOH 4.910E+007 1.300 21500.0 !\AUTHOR: !\REF: BC5H10OOH-AO2<=>C5H9C-A,BOOH 1.360E+007 1.300 18200.0 !\AUTHOR: !\REF: BC5H10OOH-AO2<=>C5H9D-A,BOOH 1.233E+006 1.500 20000.0 !\AUTHOR: !\REF: BC5H10OOH-CO2<=>C5H9A-B,COOH 2.877E+007 1.400 20800.0 !\AUTHOR: !\REF: BC5H10OOH-CO2<=>C5H9D-B,COOH 1.458E+009 1.100 33500.0 !\AUTHOR: !\REF: BC5H10OOH-DO2<=>C5H9A-B,DOOH 2.467E+006 1.500 20000.0 !\AUTHOR: !\REF: BC5H10OOH-DO2<=>C5H9C-B,DOOH 4.009E+008 1.100 30100.0 !\AUTHOR: !\REF: CC5H10OOH-AO2<=>C5H9A-A,COOH 4.910E+007 1.300 21500.0 !\AUTHOR: !\REF: CC5H10OOH-AO2<=>C5H9B-A,COOH 2.309E+009 0.800 27100.0 !\AUTHOR: !\REF: CC5H10OOH-AO2<=>C5H9D-A,COOH 1.233E+006 1.500 20000.0 !\AUTHOR: !\REF: CC5H10OOH-BO2<=>C5H9A-B,COOH 3.014E+009 1.200 33500.0 !\AUTHOR: !\REF: CC5H10OOH-BO2<=>C5H9D-B,COOH 1.504E+008 1.100 21900.0 !\AUTHOR: !\REF: CC5H10OOH-DO2<=>C5H9A-C,DOOH 2.467E+006 1.500 20000.0 !\AUTHOR: !\REF: CC5H10OOH-DO2<=>C5H9B-C,DOOH 1.231E+007 1.200 15400.0 !\AUTHOR: !\REF: DC5H10OOH-AO2<=>C5H9A-A,DOOH 4.910E+007 1.300 21500.0 !\AUTHOR: !\REF: DC5H10OOH-AO2<=>C5H9B-A,DOOH 2.309E+009 0.800 27100.0 !\AUTHOR: !\REF: DC5H10OOH-AO2<=>C5H9C-A,DOOH 1.360E+007 1.300 18200.0 !\AUTHOR: !\REF: DC5H10OOH-BO2<=>C5H9A-B,DOOH 3.014E+009 1.200 33500.0 !\AUTHOR: !\REF: DC5H10OOH-BO2<=>C5H9C-B,DOOH 6.513E+009 0.700 30100.0 !\AUTHOR: !\REF: DC5H10OOH-CO2<=>C5H9A-C,DOOH 2.877E+007 1.400 20800.0 !\AUTHOR: !\REF: DC5H10OOH-CO2<=>C5H9B-C,DOOH 7.449E+009 0.600 27300.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH=KET+OH \A \N \EA !______________________________________________________________________________ AC5H10OOH-AO2<=>IC5KETAA+OH 5.188E+004 1.900 18800.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 AC5H10OOH-BO2<=>IC5KETAB+OH 2.441E+007 1.600 27900.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 AC5H10OOH-CO2<=>IC5KETAC+OH 1.098E+004 2.400 19900.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 AC5H10OOH-DO2<=>IC5KETAD+OH 4.766E+003 1.700 16600.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 CC5H10OOH-AO2<=>IC5KETCA+OH 5.786E+001 2.900 17000.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 CC5H10OOH-BO2<=>IC5KETCB+OH 1.747E+008 1.700 26000.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 CC5H10OOH-DO2<=>IC5KETCD+OH 2.763E+008 1.200 25700.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 DC5H10OOH-AO2<=>IC5KETDA+OH 4.766E+003 1.700 16600.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 DC5H10OOH-BO2<=>IC5KETDB+OH 1.098E+004 2.400 19900.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 DC5H10OOH-CO2<=>IC5KETDC+OH 2.441E+007 1.600 27900.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !______________________________________________________________________________ !\REACTIONCLASS: \P(OOH)2_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H9A-A,COOH=>AC4H7OOH+CH2O+OH 1.978E+008 1.521 21890.0 !\AUTHOR: !\REF: C5H9A-A,DOOH<=>AC3H5OOH+C2H4O2H 1.978E+008 1.521 21890.0 !\AUTHOR: !\REF: C5H9A-C,DOOH=>C3H6+HO2CH2CHO+OH 3.530E+009 1.200 21900.0 !\AUTHOR: !\REF: C5H9C-A,AOOH=>C4H72-1OOH+CH2O+OH 1.960E+009 1.200 23400.0 !\AUTHOR: !\REF: C5H9D-A,AOOH=>AC3H5OOH+C2H4+HO2 1.978E+008 1.521 21890.0 !\AUTHOR: !\REF: C5H9D-A,BOOH=>IC3H5Q+C2H4+HO2 1.960E+009 1.200 23400.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \KET_DECOMPOSITION \A \N \EA !______________________________________________________________________________ IC5KETAA<=>IC5KETAAO+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: IC5KETAB<=>IC5KETABO+OH 6.000E+015 0.000 41200.0 !\AUTHOR: !\REF: IC5KETAC<=>IC5KETACO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: IC5KETAD<=>IC5KETADO+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: IC5KETCA<=>IC5KETCAO+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: IC5KETCB<=>IC5KETCBO+OH 6.000E+015 0.000 41200.0 !\AUTHOR: !\REF: IC5KETCD<=>IC5KETCDO+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: IC5KETDA<=>IC5KETDAO+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: IC5KETDB<=>IC5KETDBO+OH 6.000E+015 0.000 41200.0 !\AUTHOR: !\REF: IC5KETDC<=>IC5KETDCO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: IC5KETAAO<=>CH2O+C3H6CHO-3 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 IC5KETABO<=>C2H5COCH3+HCO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 IC5KETACO<=>CH3CHO+CH3CHCHO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 IC5KETADO<=>CH2O+IC3H6CHO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 IC5KETCAO<=>CH2O+CH3CHCOCH3 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 IC5KETCBO<=>CH3COCH3+CH3CO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 IC5KETCDO<=>CH2O+IC3H7CO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 IC5KETDAO<=>CH2O+C3H6CHO-2 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 IC5KETDBO<=>CH3COCH3+CH2CHO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 IC5KETDCO<=>IC3H7CHO+HCO 2.900E+012 0.380 11080.0 !\AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 !______________________________________________________________________________ !\REACTIONCLASS: \P(OOH)2=EROOH+HO2 \A \N \EA !______________________________________________________________________________ C5H9A-A,BOOH<=>C5H9A-AOOH+HO2 3.890E+013 -0.150 15500.0 !\AUTHOR: !\REF: C5H9A-B,COOH<=>C5H9A-COOH+HO2 3.890E+013 -0.150 15500.0 !\AUTHOR: !\REF: C5H9A-B,DOOH<=>C5H9A-DOOH+HO2 3.890E+013 -0.150 15500.0 !\AUTHOR: !\REF: C5H9B-A,AOOH<=>C5H9A-AOOH+HO2 1.676E+010 0.920 14500.0 !\AUTHOR: !\REF: C5H9B-A,COOH<=>C5H9A-COOH+HO2 8.380E+009 0.920 14500.0 !\AUTHOR: !\REF: C5H9B-A,COOH<=>C5H9B-AOOH+HO2 9.790E+012 0.040 15400.0 !\AUTHOR: !\REF: C5H9B-A,DOOH<=>C5H9A-DOOH+HO2 8.380E+009 0.920 14500.0 !\AUTHOR: !\REF: C5H9B-C,DOOH<=>C5H9B-DOOH+HO2 9.790E+012 0.040 15400.0 !\AUTHOR: !\REF: C5H9C-A,BOOH<=>C5H9B-AOOH+HO2 3.010E+011 0.350 15200.0 !\AUTHOR: !\REF: C5H9C-A,DOOH<=>C5H9C-AOOH+HO2 6.240E+010 0.720 15000.0 !\AUTHOR: !\REF: C5H9C-B,DOOH<=>C5H9B-DOOH+HO2 3.010E+011 0.350 15200.0 !\AUTHOR: !\REF: C5H9C-B,DOOH<=>C5H9C-BOOH+HO2 6.240E+010 0.720 15000.0 !\AUTHOR: !\REF: C5H9D-A,COOH<=>C5H9C-AOOH+HO2 6.830E+009 0.920 15100.0 !\AUTHOR: !\REF: C5H9D-B,COOH<=>C5H9C-BOOH+HO2 6.830E+009 0.920 15100.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \EROOH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H9A-AOOH=>CH2O+C4H71-2+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9A-COOH=>CH3CHO+C3H5-T+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: C5H9A-DOOH=>CH2O+IC4H7+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9B-AOOH=>CH2O+C4H72-2+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9B-DOOH=>CH2O+IC4H7+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9C-AOOH=>CH2O+C4H71-3+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9C-BOOH=>CH3COCH3+C2H3+OH 6.000E+015 0.000 42200.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \P(OOH)2=CETH-OOH+OH \A \N \EA !______________________________________________________________________________ C5H9A-A,BOOH<=>C5H9OA-AOOH-B+OH 4.100E+010 0.360 17200.0 !\AUTHOR: !\REF: C5H9A-A,BOOH<=>C5H9OA-BOOH-A+OH 1.050E+012 0.150 9600.0 !\AUTHOR: !\REF: C5H9A-A,COOH<=>C5H9OA-AOOH-C+OH 4.100E+010 0.360 17200.0 !\AUTHOR: !\REF: C5H9A-A,COOH<=>C5H9OA-COOH-A+OH 3.792E+007 1.517 16033.0 !\AUTHOR: !\REF: C5H9A-A,DOOH<=>C5H9OA-AOOH-D+OH 4.100E+010 0.360 17200.0 !\AUTHOR: !\REF: C5H9A-A,DOOH<=>C5H9OA-DOOH-A+OH 5.200E+008 0.670 10500.0 !\AUTHOR: !\REF: C5H9A-B,COOH<=>C5H9OA-BOOH-C+OH 1.050E+012 0.150 9600.0 !\AUTHOR: !\REF: C5H9A-B,COOH<=>C5H9OA-COOH-B+OH 3.792E+007 1.517 16033.0 !\AUTHOR: !\REF: C5H9A-B,DOOH<=>C5H9OA-BOOH-D+OH 1.050E+012 0.150 9600.0 !\AUTHOR: !\REF: C5H9A-B,DOOH<=>C5H9OA-DOOH-B+OH 5.200E+008 0.670 10500.0 !\AUTHOR: !\REF: C5H9A-C,DOOH<=>C5H9OA-COOH-D+OH 3.792E+007 1.517 16033.0 !\AUTHOR: !\REF: C5H9A-C,DOOH<=>C5H9OA-DOOH-C+OH 5.200E+008 0.670 10500.0 !\AUTHOR: !\REF: C5H9B-A,AOOH<=>C5H9OA-BOOH-A+OH 7.190E+009 0.880 9600.0 !\AUTHOR: !\REF: C5H9B-A,COOH<=>C5H9OA-BOOH-C+OH 7.190E+009 0.880 9600.0 !\AUTHOR: !\REF: C5H9B-A,COOH<=>C5H9OB-COOH-A+OH 5.360E+010 0.540 8900.0 !\AUTHOR: !\REF: C5H9B-A,DOOH<=>C5H9OA-BOOH-D+OH 7.190E+009 0.880 9600.0 !\AUTHOR: !\REF: C5H9B-A,DOOH<=>C5H9OB-DOOH-A+OH 2.850E+008 0.920 13400.0 !\AUTHOR: !\REF: C5H9B-C,DOOH<=>C5H9OB-COOH-D+OH 5.360E+010 0.540 8900.0 !\AUTHOR: !\REF: C5H9B-C,DOOH<=>C5H9OB-DOOH-C+OH 2.850E+008 0.920 13400.0 !\AUTHOR: !\REF: C5H9C-A,AOOH<=>C5H9OA-COOH-A+OH 1.701E+009 0.734 14983.0 !\AUTHOR: !\REF: C5H9C-A,BOOH<=>C5H9OA-COOH-B+OH 1.701E+009 0.734 14983.0 !\AUTHOR: !\REF: C5H9C-A,BOOH<=>C5H9OB-COOH-A+OH 4.270E+010 0.520 8800.0 !\AUTHOR: !\REF: C5H9C-A,DOOH<=>C5H9OA-COOH-D+OH 1.701E+009 0.734 14983.0 !\AUTHOR: !\REF: C5H9C-A,DOOH<=>C5H9OC-DOOH-A+OH 1.120E+010 0.820 10900.0 !\AUTHOR: !\REF: C5H9C-B,DOOH<=>C5H9OB-COOH-D+OH 4.270E+010 0.520 8800.0 !\AUTHOR: !\REF: C5H9C-B,DOOH<=>C5H9OC-DOOH-B+OH 1.120E+010 0.820 10900.0 !\AUTHOR: !\REF: C5H9D-A,AOOH<=>C5H9OA-DOOH-A+OH 5.200E+008 0.670 10500.0 !\AUTHOR: !\REF: C5H9D-A,BOOH<=>C5H9OA-DOOH-B+OH 5.200E+008 0.670 10500.0 !\AUTHOR: !\REF: C5H9D-A,BOOH<=>C5H9OB-DOOH-A+OH 1.030E+010 0.550 16200.0 !\AUTHOR: !\REF: C5H9D-A,COOH<=>C5H9OA-DOOH-C+OH 5.200E+008 0.670 10500.0 !\AUTHOR: !\REF: C5H9D-A,COOH<=>C5H9OC-DOOH-A+OH 1.530E+010 0.640 10500.0 !\AUTHOR: !\REF: C5H9D-B,COOH<=>C5H9OB-DOOH-C+OH 1.030E+010 0.550 16200.0 !\AUTHOR: !\REF: C5H9D-B,COOH<=>C5H9OC-DOOH-B+OH 1.530E+010 0.640 10500.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \CETH-OOH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H9OA-AOOH-B=>CH2O+C2H5COCH2+OH 6.000E+015 0.000 42200.0 !\AUTHOR: !\REF: C5H9OA-BOOH-A=>CH2O+C2H5COCH2+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9OA-AOOH-C=>CH3CHO+C3H5O+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: C5H9OA-COOH-A=>CH2O+C4H71-O+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9OA-AOOH-D=>CH2O+AC3H5OCH2+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9OA-DOOH-A=>CH2O+C4H7O1-4+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9OA-BOOH-C=>CH3CHO+CH3COCH2+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: C5H9OA-COOH-B=>CH3CHO+CH3COCH2+OH 6.000E+015 0.000 42200.0 !\AUTHOR: !\REF: C5H9OA-BOOH-D=>CH2O+IC4H7O+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9OA-DOOH-B<=>CH3COCH2OCH2CH2+OH 6.000E+015 0.000 42200.0 !\AUTHOR: !\REF: C5H9OA-COOH-D=>CH2O+IC3H6CHO+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9OA-DOOH-C=>CH2O+IC3H6CHO+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: C5H9OB-COOH-A=>CH2O+CH3CHCOCH3+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9OB-DOOH-A=>CH2O+CH2CH2COCH3+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9OB-COOH-D=>CH2O+TC3H6CHO+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9OB-DOOH-C=>CH3COCH3+CH2CHO+OH 1.050E+016 0.000 42600.0 !\AUTHOR: !\REF: C5H9OC-DOOH-A=>CH2O+C4H7O2-1+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: C5H9OC-DOOH-B=>CH3COCH3+CH2CHO+OH 6.000E+015 0.000 42200.0 !\AUTHOR: !\REF: CH3COCH2OCH2CH2=>CH2O+C2H4+CH3CO 1.600E+013 0.000 25500.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \CETH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ A-AC5H10O+OH=>CH2O+C4H71-2+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: A-BC5H10O+OH=>IC3H5CHO+CH3+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: A-CC5H10O+OH=>C3H6+CH3CO+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: A-DC5H10O+OH=>C3H6+CH2CHO+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: B-CC5H10O+OH=>IC3H5COCH3+H+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: B-DC5H10O+OH=>IC4H8+HCO+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: C-DC5H10O+OH=>CH2CO+IC3H7+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: A-AC5H10O+OH=>C2H3CHO+C2H5+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: A-BC5H10O+OH=>CH2O+C4H72-2+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: A-CC5H10O+OH=>C3H5-T+CH3CHO+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: A-DC5H10O+OH=>CH3CHCHO+C2H4+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: B-CC5H10O+OH=>IC3H5CHO+CH3+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: B-DC5H10O+OH=>CH3COCH3+C2H3+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: C-DC5H10O+OH=>SC3H5CHO+CH3+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: A-AC5H10O+HO2=>CH2O+C4H71-2+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: A-BC5H10O+HO2=>IC3H5CHO+CH3+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: A-CC5H10O+HO2=>C3H6+CH3CO+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: A-DC5H10O+HO2=>C3H6+CH2CHO+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: B-CC5H10O+HO2=>IC3H5COCH3+H+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: B-DC5H10O+HO2=>IC4H8+HCO+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: C-DC5H10O+HO2=>CH2CO+IC3H7+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: A-AC5H10O+HO2=>C2H3CHO+C2H5+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: A-BC5H10O+HO2=>CH2O+C4H72-2+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: A-CC5H10O+HO2=>C3H5-T+CH3CHO+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: A-DC5H10O+HO2=>CH3CHCHO+C2H4+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: B-CC5H10O+HO2=>IC3H5CHO+CH3+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: B-DC5H10O+HO2=>CH3COCH3+C2H3+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: C-DC5H10O+HO2=>SC3H5CHO+CH3+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: !============================================================================== !\SUBSPECIES: \IC3H5COCH3 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \MISC \A \N \EA !______________________________________________________________________________ IC3H5COCH3<=>IC3H5CO+CH3 1.903E+022 -1.752 83625.5 !\AUTHOR: !\REF: IC3H5COCH3<=>C3H5-T+CH3CO 6.070E+024 -2.210 96960.0 !\AUTHOR: !\REF: IC3H5COCH3+OH<=>IC3H5COCH2+H2O 5.100E+011 0.000 1192.0 !\AUTHOR: !\REF: IC3H5COCH3+O<=>IC3H5COCH2+OH 5.000E+012 0.000 5962.0 !\AUTHOR: !\REF: IC3H5COCH3+H<=>IC3H5COCH2+H2 9.300E+012 0.000 6357.0 !\AUTHOR: !\REF: IC3H5COCH3+CH3<=>IC3H5COCH2+CH4 1.620E+011 0.000 9630.0 !\AUTHOR: !\REF: IC3H5COCH3+HO2<=>IC3H5COCH2+H2O2 8.500E+012 0.000 20460.0 !\AUTHOR: !\REF: IC3H5COCH3+O2<=>IC3H5COCH2+HO2 6.000E+013 0.000 46000.0 !\AUTHOR: !\REF: IC3H5COCH2<=>C3H5-T+CH2CO 5.972E+014 0.188 51272.0 !\AUTHOR: !\REF: IC3H5COCH3+OH<=>AC3H4COCH3+H2O 3.120E+006 2.000 -298.0 !\AUTHOR: !\REF: IC3H5COCH3+O<=>AC3H4COCH3+OH 6.030E+010 0.700 7633.0 !\AUTHOR: !\REF: IC3H5COCH3+H<=>AC3H4COCH3+H2 1.730E+005 2.500 2492.0 !\AUTHOR: !\REF: IC3H5COCH3+CH3<=>AC3H4COCH3+CH4 2.210E+000 3.500 5675.0 !\AUTHOR: !\REF: IC3H5COCH3+HO2<=>AC3H4COCH3+H2O2 9.640E+003 2.600 13910.0 !\AUTHOR: !\REF: IC3H5COCH3+O2<=>AC3H4COCH3+HO2 6.030E+013 0.000 47590.0 !\AUTHOR: !\REF: AC3H4COCH3<=>C3H4-A+CH3CO 1.400E+013 0.000 60000.0 !\AUTHOR: !\REF: !============================================================================== !\SUBSPECIES: \IC3H5COCH3 !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \IC5H12 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \NEOC5H12 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ NEOC5H12<=>TC4H9+CH3 1.0 1.0 1.0 !\AUTHOR: !\REF: 7/10/2013 PLOG / 1.000E-002 2.570E+105 -26.53 123826. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 1.000E-001 1.600E+101 -24.97 124575. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 3.000E-001 8.940E+097 -23.87 124190. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 1.000E+000 2.360E+093 -22.40 123102. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 2.000E+000 1.790E+090 -21.41 122140. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 5.000E+000 4.000E+085 -19.97 120475. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 1.000E+001 4.990E+081 -18.77 118913. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 2.000E+001 3.100E+077 -17.49 117095. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 5.000E+001 3.550E+071 -15.71 114337. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 1.000E+002 7.570E+066 -14.32 112041. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% NEOC5H12<=>NEOC5H11+H 1.0 1.0 1.0 !\AUTHOR: !\REF: 7/10/2013 PLOG / 1.000E-002 1.020E+082 -20.61 123687. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 1.000E-001 8.020E+083 -20.76 127660. / !FIT FROM: 800-2000 K ERROR IN FIT: 9% PLOG / 3.000E-001 2.930E+083 -20.44 128998. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 1.000E+000 7.740E+081 -19.79 129931. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 2.000E+000 2.900E+080 -19.26 130191. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 5.000E+000 9.040E+077 -18.40 130162. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 1.000E+001 3.440E+075 -17.60 129792. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 2.000E+001 4.170E+072 -16.67 129063. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 5.000E+001 9.620E+067 -15.22 127494. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 1.000E+002 8.760E+063 -13.99 125858. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ !\SITE: \PRIMARY NEOC5H12+O2<=>NEOC5H11+HO2 8.400E+013 0.000 52800.0 !\AUTHOR: !\REF: NEOC5H12+O<=>NEOC5H11+OH 2.260E+014 0.000 7850.0 !\AUTHOR: !\REF: NEOC5H12+H<=>NEOC5H11+H2 6.980E+005 2.690 6450.0 !\AUTHOR: !\REF: NEOC5H12+OH<=>NEOC5H11+H2O 6.567E+007 1.763 743.2 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 NEOC5H12+HO2<=>NEOC5H11+H2O2 8.160E+001 3.590 17160.0 !\AUTHOR: !\REF: NEOC5H12+CH3<=>NEOC5H11+CH4 1.808E+000 3.650 7154.0 !\AUTHOR: !\REF: NEOC5H12+CH3O<=>NEOC5H11+CH3OH 6.000E+011 0.000 7000.0 !\AUTHOR: !\REF: NEOC5H12+CH3O2<=>NEOC5H11+CH3O2H 2.772E+000 3.970 18280.0 !\AUTHOR: !\REF: NEOC5H12+C2H5<=>NEOC5H11+C2H6 2.000E+011 0.000 13400.0 !\AUTHOR: !\REF: NEOC5H12+C2H3<=>NEOC5H11+C2H4 2.000E+012 0.000 18000.0 !\AUTHOR: !\REF: NEOC5H12+O2CHO<=>NEOC5H11+HO2CHO 2.772E+000 3.970 18280.0 !\AUTHOR: !\REF: NEOC5H12+IC4H6OH<=>NEOC5H11+IC4H7OH 9.400E+002 3.300 19840.0 !\AUTHOR: !\REF: NEOC5H12+IC4H7O<=>NEOC5H11+IC4H7OH 5.400E+011 0.000 4000.0 !\AUTHOR: !\REF: NEOC5H12+TC3H6CHO<=>NEOC5H11+IC3H7CHO 9.400E+002 3.300 19840.0 !\AUTHOR: !\REF: NEOC5H12+CH2CCH2OH<=>NEOC5H11+C3H5OH 1.590E+012 0.000 20500.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ NEOC5H11<=>IC4H8+CH3 3.652E+018 -1.337 33461.5 !\AUTHOR: !\REF:H. J. CURRAN INT. J. CHEM. KIN. 2006, 38, 4, 250-275 PLOG / 1.000E-002 2.750E+032 -6.66 31143. / !FIT FROM: 800-2000 K ERROR IN FIT: 4% PLOG / 1.000E-001 2.650E+037 -7.68 36912. / !FIT FROM: 800-2000 K ERROR IN FIT: 5% PLOG / 1.000E+000 6.530E+039 -7.98 41554. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 2.000E+000 1.050E+040 -7.94 42640. / !FIT FROM: 800-2000 K ERROR IN FIT: 6% PLOG / 5.000E+000 1.190E+040 -7.83 43859. / !FIT FROM: 800-2000 K ERROR IN FIT: 7% PLOG / 1.000E+001 1.130E+040 -7.75 44627. / !FIT FROM: 800-2000 K ERROR IN FIT: 8% PLOG / 2.000E+001 1.150E+040 -7.69 45269. / !FIT FROM: 800-2000 K ERROR IN FIT: 10% PLOG / 5.000E+001 1.440E+040 -7.66 45920. / !FIT FROM: 800-2000 K ERROR IN FIT: 11% PLOG / 1.000E+002 1.810E+040 -7.67 46255. / !FIT FROM: 800-2000 K ERROR IN FIT: 12% !______________________________________________________________________________ !\REACTIONCLASS: \R+O2=RO2 \A \N \EA !______________________________________________________________________________ NEOC5H11+O2<=>NEOC5H11O2 6.865E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !______________________________________________________________________________ !\REACTIONCLASS: \R+R'O2=RO+R'O \A \N \EA !______________________________________________________________________________ NEOC5H11+HO2<=>NEOC5H11O+OH 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: NEOC5H11+CH3O2<=>NEOC5H11O+CH3O 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: NEOC5H11+NEOC5H11O2<=>NEOC5H11O+NEOC5H11O 9.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2=QOOH \A \N \EA !______________________________________________________________________________ NEOC5H11O2<=>NEOC5H10OOH 1.198E+009 1.200 21600.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !______________________________________________________________________________ !\REACTIONCLASS: \RO2+HO2=RO2H+O2 \A \N \EA !______________________________________________________________________________ NEOC5H11O2+HO2<=>NEOC5H11O2H+O2 1.750E+010 0.000 -3275.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+H2O2=RO2H+HO2 \A \N \EA !______________________________________________________________________________ NEOC5H11O2+H2O2<=>NEOC5H11O2H+HO2 2.400E+012 0.000 10000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+F=RO2H+R' \A \N \EA !______________________________________________________________________________ !\SITE: \PRIMARY NEOC5H12+NEOC5H11O2<=>NEOC5H11+NEOC5H11O2H 2.419E+013 0.000 20430.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+CH3O2=RO+CH3O+O2 \A \N \EA !______________________________________________________________________________ NEOC5H11O2+CH3O2=>NEOC5H11O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2+R'O2=RO+R'O+O2 \A \N \EA !______________________________________________________________________________ NEOC5H11O2+NEOC5H11O2=>NEOC5H11O+NEOC5H11O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO2H=RO+OH \A \N \EA !______________________________________________________________________________ NEOC5H11O2H<=>NEOC5H11O+OH 2.094E+017 -0.400 45110.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RO_DECOMPOSITION \A \N \EA !______________________________________________________________________________ CH2O+TC4H9<=>NEOC5H11O 5.000E+010 0.000 2330.0 !\AUTHOR: !\REF:H. J. CURRAN INT. J. CHEM. KIN. 2006, 38, 4, 250-275 !______________________________________________________________________________ !\REACTIONCLASS: \QOOH=CETH+OH \A \N \EA !______________________________________________________________________________ NEOC5H10OOH<=>NEO-C5H10O+OH 3.710E+009 0.700 15900.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ !\REACTIONCLASS: \QOOH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ NEOC5H10OOH=>OH+CH2O+IC4H8 3.640E+009 1.300 23700.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 NEOC5H10OOH<=>IC4H7OOH+CH3 1.640E+007 2.000 28300.0 !\AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ !\REACTIONCLASS: \QOOH+O2=O2QOOH \A \N \EA !______________________________________________________________________________ NEOC5H10OOH+O2<=>NEOC5H10OOH-O2 3.433E+016 -1.627 198.7 !\AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.5 !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH=P(OOH)2 \A \N \EA !______________________________________________________________________________ NEOC5H10OOH-O2<=>NEOC5H9Q2 7.987E+008 1.200 21600.0 !______________________________________________________________________________ !\REACTIONCLASS: \O2QOOH=KET+OH \A \N \EA !______________________________________________________________________________ NEOC5H10OOH-O2<=>NEOC5KET+OH 5.188E+004 1.900 18800.0 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !O2CH2CH2CH2OOH<=>HO2CH2CH2CHO+OH ANALOGY !______________________________________________________________________________ !\REACTIONCLASS: \P(OOH)2_DECOMPOSITION \A \N \EA !______________________________________________________________________________ NEOC5H9Q2<=>IC4H7OOH+CH2O2H 3.640E+009 1.300 23700.0 !\AUTHOR: !\REF: NEOC5H9Q2<=>IC4H6Q2-II+CH3 1.640E+007 2.000 28300.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \KET_DECOMPOSITION \A \N \EA !______________________________________________________________________________ NEOC5KET<=>NEOC5KETOX+OH 1.500E+016 0.000 43000.0 !\AUTHOR: !\REF: NEOC5KETOX<=>TC3H6CHO+CH2O 2.475E+021 -2.540 15830.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \P(OOH)2=CETH-OOH+OH \A \N \EA !______________________________________________________________________________ NEOC5H9Q2<=>NEOC5H9O-OOH+OH 3.710E+009 0.700 15900.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \CETH-OOH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ NEOC5H9O-OOH=>C3H5-T+CH2O+CH2O+OH 1.000E+016 0.000 43000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \CETH_DECOMPOSITION \A \N \EA !______________________________________________________________________________ NEO-C5H10O+OH<=>TC4H8CHO+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: NEO-C5H10O+OH=>IC4H7+CH2O+H2O 2.500E+012 0.000 0.0 !\AUTHOR: !\REF: NEO-C5H10O+HO2<=>TC4H8CHO+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: NEO-C5H10O+HO2=>IC4H7+CH2O+H2O2 5.000E+012 0.000 17700.0 !\AUTHOR: !\REF: NEO-C5H10O+H<=>TC4H8CHO+H2 3.544E+007 2.000 5000.0 !\AUTHOR: !\REF: NEO-C5H10O+H=>IC4H7+CH2O+H2 1.330E+006 2.540 6756.0 !\AUTHOR: !\REF: NEO-C5H10O<=>IC4H8+CH2O 3.800E+015 0.000 60700.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \OTHER_DECOMPOSITIONS \A \N \EA !______________________________________________________________________________ NEOC5KETOX<=>NEOC5KEJOL 1.203E+09 1.199 13600.7 !\AUTHOR: !\REF: NEOC5KEJOL<=>IC4H8OH+CO 2.273E+21 -2.340 11020.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \NEOC5H12 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C5H10-1\C5H10-2 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \E_UNIMOL \A \N \EA !______________________________________________________________________________ C5H10-1<=>C2H5+C3H5-A 9.864E+021 -2.086 75060.0 !\AUTHOR: !\REF: !ANALOGY WITH C3H5-A+CH3 C4H71-3+CH3(+M)<=>C5H10-2(+M) 1.000E+014 -0.320 -262.3 LOW/ 3.910E+060 -12.810 6250.0/ TROE/ 1.040E-001 1.606E+003 6.000E+004 6.118E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ !\SITE: \PRIMARY C5H10-1+O2<=>C5H91-5+HO2 3.000E+013 0.000 52290.0 !\AUTHOR: !\REF: C5H10-1+O<=>C5H91-5+OH 9.800E+005 2.430 4750.0 !\AUTHOR: !\REF: C5H10-1+H<=>C5H91-5+H2 6.650E+005 2.540 6756.0 !\AUTHOR: !\REF: C5H10-1+OH<=>C5H91-5+H2O 5.270E+009 0.970 1586.0 !\AUTHOR: !\REF: C5H10-1+HO2<=>C5H91-5+H2O2 2.380E+004 2.550 16490.0 !\AUTHOR: !\REF: C5H10-1+CH3<=>C5H91-5+CH4 4.521E-001 3.650 7154.0 !\AUTHOR: !\REF: C5H10-1+CH3O<=>C5H91-5+CH3OH 2.170E+011 0.000 6458.0 !\AUTHOR: !\REF: C5H10-1+CH3O2<=>C5H91-5+CH3O2H 2.380E+004 2.550 16490.0 !\AUTHOR: !\REF: C5H10-2+O2<=>C5H92-5+HO2 3.000E+013 0.000 52290.0 !\AUTHOR: !\REF: C5H10-2+O<=>C5H92-5+OH 9.800E+005 2.430 4750.0 !\AUTHOR: !\REF: C5H10-2+H<=>C5H92-5+H2 6.651E+005 2.540 6756.0 !\AUTHOR: !\REF: C5H10-2+OH<=>C5H92-5+H2O 5.270E+009 0.970 1586.0 !\AUTHOR: !\REF: C5H10-2+HO2<=>C5H92-5+H2O2 2.380E+004 2.550 16490.0 !\AUTHOR: !\REF: C5H10-2+CH3<=>C5H92-5+CH4 4.521E-001 3.650 7154.0 !\AUTHOR: !\REF: C5H10-2+CH3O<=>C5H92-5+CH3OH 2.170E+011 0.000 6458.0 !\AUTHOR: !\REF: C5H10-2+CH3O2<=>C5H92-5+CH3O2H 2.380E+004 2.550 16490.0 !\AUTHOR: !\REF: !\SITE: \SECONDARY C5H10-1+O2<=>C5H91-4+HO2 2.000E+013 0.000 49640.0 !\AUTHOR: !\REF: C5H10-1+O<=>C5H91-4+OH 5.510E+005 2.450 2830.0 !\AUTHOR: !\REF: C5H10-1+H<=>C5H91-4+H2 1.300E+006 2.400 4471.0 !\AUTHOR: !\REF: C5H10-1+OH<=>C5H91-4+H2O 4.670E+007 1.610 -35.0 !\AUTHOR: !\REF: C5H10-1+HO2<=>C5H91-4+H2O2 9.640E+003 2.600 13910.0 !\AUTHOR: !\REF: C5H10-1+CH3<=>C5H91-4+CH4 1.510E+000 3.460 5481.0 !\AUTHOR: !\REF: C5H10-1+CH3O<=>C5H91-4+CH3OH 1.450E+011 0.000 4571.0 !\AUTHOR: !\REF: C5H10-1+CH3O2<=>C5H91-4+CH3O2H 9.640E+003 2.600 13910.0 !\AUTHOR: !\REF: !\SITE: \ALLYLIC_PRIMARY C5H10-2+O2<=>C5H91-3+HO2 3.300E+012 0.000 39900.0 !\AUTHOR: !\REF: C5H10-2+O<=>C5H91-3+OH 4.410E+005 2.420 3150.0 !\AUTHOR: !\REF: C5H10-2+H<=>C5H91-3+H2 1.730E+005 2.500 2492.0 !\AUTHOR: !\REF: C5H10-2+OH<=>C5H91-3+H2O 3.120E+006 2.000 -298.0 !\AUTHOR: !\REF: C5H10-2+HO2<=>C5H91-3+H2O2 9.639E+003 2.600 13910.0 !\AUTHOR: !\REF: C5H10-2+CH3<=>C5H91-3+CH4 2.210E+000 3.500 5675.0 !\AUTHOR: !\REF: C5H10-2+CH3O<=>C5H91-3+CH3OH 9.000E+001 2.950 11990.0 !\AUTHOR: !\REF: C5H10-2+CH3O2<=>C5H91-3+CH3O2H 9.639E+003 2.600 13910.0 !\AUTHOR: !\REF: !\SITE: \ALLYLIC_SECONDARY C5H10-1+O2<=>C5H91-3+HO2 2.200E+012 0.000 37220.0 !\AUTHOR: !\REF: C5H10-1+O<=>C5H91-3+OH 6.600E+005 2.430 1210.0 !\AUTHOR: !\REF: C5H10-1+H<=>C5H91-3+H2 3.376E+005 2.360 207.0 !\AUTHOR: !\REF: C5H10-1+OH<=>C5H91-3+H2O 2.764E+004 2.640 -1919.0 !\AUTHOR: !\REF: C5H10-1+HO2<=>C5H91-3+H2O2 4.820E+003 2.550 10530.0 !\AUTHOR: !\REF: C5H10-1+CH3<=>C5H91-3+CH4 3.690E+000 3.310 4002.0 !\AUTHOR: !\REF: C5H10-1+CH3O<=>C5H91-3+CH3OH 4.000E+001 2.900 8609.0 !\AUTHOR: !\REF: C5H10-1+CH3O2<=>C5H91-3+CH3O2H 4.820E+003 2.550 10530.0 !\AUTHOR: !\REF: C5H10-2+O2<=>C5H92-4+HO2 2.200E+012 0.000 37220.0 !\AUTHOR: !\REF: C5H10-2+O<=>C5H92-4+OH 9.900E+005 2.430 1210.0 !\AUTHOR: !\REF: C5H10-2+H<=>C5H92-4+H2 3.376E+005 2.360 207.0 !\AUTHOR: !\REF: C5H10-2+OH<=>C5H92-4+H2O 2.764E+004 2.640 -1919.0 !\AUTHOR: !\REF: C5H10-2+HO2<=>C5H92-4+H2O2 4.820E+003 2.550 10530.0 !\AUTHOR: !\REF: C5H10-2+CH3<=>C5H92-4+CH4 3.690E+000 3.310 4002.0 !\AUTHOR: !\REF: C5H10-2+CH3O<=>C5H92-4+CH3OH 4.000E+001 2.900 8609.0 !\AUTHOR: !\REF: C5H10-2+CH3O2<=>C5H92-4+CH3O2H 4.820E+003 2.550 10530.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \WADDINGTON \A \N \EA !______________________________________________________________________________ C5H10-1+OH<=>C5H10OH12 4.750E+012 0.000 -782.0 !\AUTHOR: !\REF: C5H10-2+OH<=>C5H10OH23 4.750E+012 0.000 -782.0 !\AUTHOR: !\REF: C5H10OH-2O2=>NC3H7CHO+CH2O+OH 2.500E+010 0.000 18860.0 !\AUTHOR: !\REF: C5H10OH23+O2<=>O2C5H10OH23 2.000E+012 0.000 0.0 !\AUTHOR: !\REF: O2C5H10OH23=>C2H5CHO+CH3CHO+OH 2.500E+010 0.000 18860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \E_RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ C4H6+CH3<=>C5H91-3 1.000E+011 0.000 7800.0 !\AUTHOR: !\REF: C5H81-3+H<=>C5H91-3 2.500E+011 0.510 2620.0 !\AUTHOR: !\REF: C3H6+C2H3<=>C5H91-4 1.000E+011 0.000 7800.0 !\AUTHOR: !\REF: C2H4+C3H5-A<=>C5H91-5 1.000E+011 0.000 7800.0 !\AUTHOR: !\REF: C5H81-3+H<=>C5H92-4 4.240E+011 0.510 1230.0 !\AUTHOR: !\REF: C2H4+C3H5-S<=>C5H92-5 2.000E+011 0.000 7800.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \PEROXYL_ADDITION \A \N \EA !______________________________________________________________________________ C5H9O1-3+OH<=>C5H91-3+HO2 6.088E+015 -1.070 15720.0 !\AUTHOR: !\REF: C5H9O1-3+CH3O<=>C5H91-3+CH3O2 5.946E+017 -1.650 20480.0 !\AUTHOR: !\REF: C5H9O1-3+C2H5O<=>C5H91-3+C2H5O2 3.893E+014 -0.720 18330.0 !\AUTHOR: !\REF: C5H9O2-4+OH<=>C5H92-4+HO2 7.027E+015 -1.240 15890.0 !\AUTHOR: !\REF: C5H9O2-4+CH3O<=>C5H92-4+CH3O2 6.863E+017 -1.820 20650.0 !\AUTHOR: !\REF: C5H9O2-4+C2H5O<=>C5H92-4+C2H5O2 4.493E+014 -0.890 18490.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ C5H9O1-3<=>C2H3CHO+C2H5 3.131E+019 -1.850 10670.0 !\AUTHOR: !\REF: C5H9O1-3<=>C2H5CHO+C2H3 1.417E+018 -1.560 23340.0 !\AUTHOR: !\REF: C5H9O2-4<=>SC3H5CHO+CH3 5.983E+015 -1.130 9941.0 !\AUTHOR: !\REF: C5H9O2-4<=>CH3CHO+C3H5-S 1.073E+022 -2.660 29650.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \C5H10-1\C5H10-2 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \CC5H10\BC5H10 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \E_UNIMOL \A \N \EA !______________________________________________________________________________ BC5H10<=>C4H72-2+CH3 1.217E+023 -1.926 101400.0 !\AUTHOR: !\REF: BC5H10<=>IC4H7+CH3 2.610E+019 -1.017 79020.0 !\AUTHOR: !\REF: !ANALOGY WITH C3H5-A+CH3 C4H71-3+CH3(+M)<=>CC5H10(+M) 1.000E+014 -0.320 -262.3 LOW/ 3.910E+060 -12.810 6250.0/ TROE/ 1.040E-001 1.606E+003 6.000E+004 6.118E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ !\SITE: \PRIMARY CC5H10+H<=>CC5H9-A+H2 3.900E+006 2.400 4471.0 !\AUTHOR: !\REF: CC5H10+OH<=>CC5H9-A+H2O 1.400E+008 1.610 -35.0 !\AUTHOR: !\REF: CC5H10+HO2<=>CC5H9-A+H2O2 2.892E+004 2.600 13910.0 !\AUTHOR: !\REF: CC5H10+CH3<=>CC5H9-A+CH4 4.530E+000 3.460 5481.0 !\AUTHOR: !\REF: CC5H10+CH3O<=>CC5H9-A+CH3OH 4.350E+011 0.000 4571.0 !\AUTHOR: !\REF: CC5H10+CH3O2<=>CC5H9-A+CH3O2H 2.892E+004 2.600 13910.0 !\AUTHOR: !\REF: !\SITE: \ALLYLIC_PRIMARY BC5H10+H<=>AC5H9-C+H2 3.460E+005 2.500 2492.0 !\AUTHOR: !\REF: BC5H10+H<=>CC5H9-B+H2 1.730E+005 2.500 2492.0 !\AUTHOR: !\REF: BC5H10+OH<=>AC5H9-C+H2O 6.240E+006 2.000 -298.0 !\AUTHOR: !\REF: BC5H10+OH<=>CC5H9-B+H2O 3.120E+006 2.000 -298.0 !\AUTHOR: !\REF: BC5H10+HO2<=>AC5H9-C+H2O2 1.928E+004 2.600 13910.0 !\AUTHOR: !\REF: BC5H10+HO2<=>CC5H9-B+H2O2 9.639E+003 2.600 13910.0 !\AUTHOR: !\REF: BC5H10+CH3<=>AC5H9-C+CH4 4.420E+000 3.500 5675.0 !\AUTHOR: !\REF: BC5H10+CH3<=>CC5H9-B+CH4 2.210E+000 3.500 5675.0 !\AUTHOR: !\REF: BC5H10+CH3O<=>AC5H9-C+CH3OH 1.800E+002 2.950 11990.0 !\AUTHOR: !\REF: BC5H10+CH3O<=>CC5H9-B+CH3OH 9.000E+001 2.950 11990.0 !\AUTHOR: !\REF: BC5H10+CH3O2<=>AC5H9-C+CH3O2H 1.928E+004 2.600 13910.0 !\AUTHOR: !\REF: BC5H10+CH3O2<=>CC5H9-B+CH3O2H 9.639E+003 2.600 13910.0 !\AUTHOR: !\REF: !\SITE: \ALLYLIC_TERTIARY CC5H10+H<=>CC5H9-B+H2 2.650E+006 2.200 0.0 !\AUTHOR: !\REF: CC5H10+OH<=>CC5H9-B+H2O 6.140E+002 3.200 -3500.0 !\AUTHOR: !\REF: CC5H10+HO2<=>CC5H9-B+H2O2 1.810E+003 2.500 7154.0 !\AUTHOR: !\REF: CC5H10+CH3<=>CC5H9-B+CH4 4.613E+000 3.100 2330.0 !\AUTHOR: !\REF: CC5H10+CH3O<=>CC5H9-B+CH3OH 1.000E+001 2.850 5231.0 !\AUTHOR: !\REF: CC5H10+CH3O2<=>CC5H9-B+CH3O2H 1.810E+003 2.500 7154.0 !\AUTHOR: !\REF: !_____________________________________________________________________________ !\REACTIONCLASS: \WADDINGTON \A \N \EA !______________________________________________________________________________ BC5H10+OH<=>BC5H10OH 1.000E+012 0.000 -1042.0 !\AUTHOR: !\REF: BC5H10OH+O2<=>BO2C5H10OH 2.000E+012 0.000 0.0 !\AUTHOR: !\REF: BO2C5H10OH=>CH3COCH3+CH3CHO+OH 2.500E+010 0.000 18860.0 !\AUTHOR: !\REF: CC5H10+OH<=>CC5H10OH 1.000E+012 0.000 -1042.0 !\AUTHOR: !\REF: CC5H10OH+O2<=>CO2C5H10OH 2.000E+012 0.000 0.0 !\AUTHOR: !\REF: CO2C5H10OH=>IC3H7CHO+CH2O+OH 2.500E+010 0.000 18860.0 !\AUTHOR: !\REF: BC5H10+OH<=>IC3H7+CH3CHO 2.000E+010 0.000 4000.0 !\AUTHOR: !\REF: CC5H10+OH<=>IC4H9+CH2O 2.000E+010 0.000 4000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \E_RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ !______________________________________________________________________________ !\REACTIONCLASS: \PEROXYL_ADDITION \A \N \EA !______________________________________________________________________________ AC5H9-A2+HO2<=>AC5H9O-A2+OH 9.640E+012 0.000 0.0 !\AUTHOR: !\REF: AC5H9-A2+CH3O2<=>AC5H9O-A2+CH3O 9.640E+012 0.000 0.0 !\AUTHOR: !\REF: AC5H9-A2+C2H5O2<=>AC5H9O-A2+C2H5O 9.640E+012 0.000 0.0 !\AUTHOR: !\REF: CC5H9-B+HO2<=>CC5H9O-B+OH 7.000E+012 0.000 -1000.0 CC5H9-B+CH3O2<=>CC5H9O-B+CH3O 7.000E+012 0.000 -1000.0 CC5H9-B+C2H5O2<=>CC5H9O-B+C2H5O 9.640E+012 0.000 0.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ AC5H9O-A2<=>C4H71-2+CH2O 9.210E+017 -1.430 30330.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ AC5H9-D<=>AC5H9-A2 1.113E+012 0.000 31700.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \BC5H10\CC5H10 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \AC5H10 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ AC5H10<=>C3H5-T+C2H5 8.922E+24 -2.409 100500.0 !\AUTHOR: IC4H7+CH3(+M)<=>AC5H10(+M) 1.500E+014 -0.320 -262.3 !\AUTHOR: LOW/ 5.865E+060 -12.810 6250.0/ TROE/ 1.040E-001 1.606E+003 6.000E+004 6.118E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ AC5H10+H<=>AC5H9-A2+H2 1.730E+05 2.500 2492.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+O<=>AC5H9-A2+OH 3.700E+05 2.56 -1.130E+03 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+OH<=>AC5H9-A2+H2O 3.120E+06 2.000 -298.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+HO2<=>AC5H9-A2+H2O2 9.639E+03 2.600 13910.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+CH3<=>AC5H9-A2+CH4 2.210E+00 3.500 5675.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+CH3O2<=>AC5H9-A2+CH3O2H 9.639E+03 2.600 13910.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+CH3O<=>AC5H9-A2+CH3OH 9.000E+01 2.950 11990.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+H<=>AC5H9-C+H2 3.376E+05 2.360 207.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+OH<=>AC5H9-C+H2O 2.764E+04 2.640 -1919.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+HO2<=>AC5H9-C+H2O2 4.820E+03 2.550 10530.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+CH3<=>AC5H9-C+CH4 3.690E+00 3.310 4002.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+CH3O2<=>AC5H9-C+CH3O2H 4.820E+03 2.550 10530.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+CH3O<=>AC5H9-C+CH3OH 4.000E+01 2.900 8609.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+H<=>AC5H9-D+H2 1.950E+06 2.400 4471.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+OH<=>AC5H9-D+H2O 7.010E+07 1.610 -35.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+CH3<=>AC5H9-D+CH4 2.270E+00 3.460 5481.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+HO2<=>AC5H9-D+H2O2 1.450E+04 2.600 13910.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+CH3O<=>AC5H9-D+CH3OH 2.180E+11 0.000 4571.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+CH3O2<=>AC5H9-D+CH3O2H 1.450E+04 2.600 13910.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ AC5H9-A2<=>C3H4-A+C2H5 1.983E+20 -1.63 5.924E+04 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH B13DE2M+H<=>AC5H9-C 4.000E+013 0.000 1300.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH C4H612+CH3<=>AC5H9-C 1.76E+04 2.48 6130 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL CH3 ATOM ADDITION TO PROPENE B13DE2M+H<=>AC5H9-D 2.50E+11 0.51 2620 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE AC5H9-D<=>C3H5-T+C2H4 1.22E12 0.64 29370 !\AUTHOR: !\REF:CURRAN IJCK, 2006, 38, 250-275. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ AC5H10+OH<=>SC4H9+CH2O 2.000E+10 0.000 4000.0 !\AUTHOR: AC5H10+OH<=>AC5H10OH 1.000E+012 0.000 -1042.0 !\AUTHOR: AC5H10OH+O2<=>AO2C5H10OH 2.000E+012 0.000 0.0 !\AUTHOR: AO2C5H10OH=>C2H5COCH3+CH2O+OH 2.500E+010 0.000 18860.0 !\AUTHOR: AC5H10+O<=>SC4H9+HCO 7.230E+05 2.340 -1050.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+O<=>IC3H7+CH3CO 7.230E+05 2.340 -1050.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H10+O<=>IC4H9+HCO 7.230E+05 2.340 -1050.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !______________________________________________________________________________ !\REACTIONCLASS: \R_RO2 \A \N \EA !______________________________________________________________________________ AC5H9-C+HO2<=>AC5H9O-C+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: AC5H9-C+CH3O2<=>AC5H9O-C+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: AC5H9-C+C2H5O2<=>AC5H9O-C+C2H5O 9.640E+012 0.000 0.0 !\AUTHOR: CH3CHO+C3H5-T<=>AC5H9O-C 9.45E+02 2.67 6850 !\\AUTHOR: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES AC5H9-C+HO2<=>B2E2M1OJ+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH AC5H9-C+CH3O2<=>B2E2M1OJ+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH CH2O+C4H72-2<=>B2E2M1OJ 8.80E+03 2.48 6.1E+03 !\AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !------------------------------------------------------------------------------ !\ENDSUBMECH: \AC5H10 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \B13DE2M !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C2H3+C3H5-T<=>B13DE2M 8E+12 0.0 0.0 !\AUTHOR: !\REF: H+B13DE2MJ<=>B13DE2M 1E+14 0.0 0.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ B13DE2M+H<=>B13DE2MJ+H2 3.644E+005 2.455 4361.2 !\AUTHOR: !\REF: B13DE2M+O2<=>B13DE2MJ+HO2 5.960E+019 -1.670 46192.1 !\AUTHOR: !\REF: B13DE2M+OH<=>B13DE2MJ+H2O 4.460E+006 2.072 1050.8 !\AUTHOR: !\REF: B13DE2M+HO2<=>B13DE2MJ+H2O2 3.070E-002 4.403 13547.2 !\AUTHOR: !\REF: B13DE2M+CH3<=>B13DE2MJ+CH4 2.210E+000 3.500 5675.0 !\AUTHOR: !\REF: B13DE2M+CH3O2<=>B13DE2MJ+CH3O2H 7.680E-002 4.403 13547.2 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C2H3+C3H4-A<=>B13DE2MJ 9.45E+02 2.67 6850 !\AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ B13DE2M+H<=>CC5H9-B 4.24E+11 0.51 1230 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE B13DE2M+H<=>CC5H9-A 2.50E+11 0.51 2620 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE B12DE3M+H<=>CC5H9-B 4.24E+11 0.51 1230 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE C2H3+C3H6<=>CC5H9-A 9.45E+02 2.67 6850 !\AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !______________________________________________________________________________ !\REACTIONCLASS: \R_RO2 \A \N \EA !______________________________________________________________________________ C2H3+CH3COCH3<=>CC5H9O-B 9.45E+02 2.67 6850 !\AUTHOR: !\REF: !J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES\COMMENT: CC5H9-B+HO2<=>B2E3M1OJ+OH 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: CC5H9-B+CH3O2<=>B2E3M1OJ+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF: CH2O+IC4H7-I1<=>B2E3M1OJ 8.80E+03 2.48 6.1E+03 !\AUTHOR: !\REF:J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !------------------------------------------------------------------------------ !\ENDSUBMECH: \B13DE2M !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \TC4H8CHO !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ TC4H8CHO<=>IC3H5CHO+CH3 1.000E+013 0.000 26290.0 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 TC4H8CHO<=>IC4H8+HCO 8.520E+012 0.000 20090.0 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !______________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ TC4H8CHO+O2<=>O2C4H8CHO 2.000E+012 0.000 0.0 !\AUTHOR: !\REF:CURRAN ESTIMATE O2C4H8CHO<=>O2HC4H8CO 2.160E+011 0.000 15360.0 !\AUTHOR: !\REF:CURRAN ESTIMATE IC4H8O2H-T+CO<=>O2HC4H8CO 1.500E+011 0.000 4809.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !------------------------------------------------------------------------------ !\ENDSUBMECH: \TC4H8CHO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \PC4H8CHO-1\PC4H8CHO-2\PC4H8CHO-3 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \1. F_UNIMOLECULAR_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C2H5+C2H3CHO<=>PC4H8CHO-1 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: CH3+AC3H5CHO<=>PC4H8CHO-2 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C4H8-1+HCO<=>PC4H8CHO-2 1.000E+11 0.0000 6000.0 !\AUTHOR: !\REF: C3H6+CH2CHO<=>PC4H8CHO-3 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C2H4+CH2CH2CHO<=>PC4H8CHO-4 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C3H5-A+HCO<=>AC3H5CHO 1.810E+13 0.0000 0.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \2. F_H_ABSTRACTION \A \N \EA !______________________________________________________________________________ PC4H9CHO+O2<=>PC4H9CO+HO2 3.010E+013 0.000 39150.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO PC4H9CHO+O<=>PC4H9CO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO PC4H9CHO+H<=>PC4H9CO+H2 1.310E+005 2.580 1220.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO PC4H9CHO+OH<=>PC4H9CO+H2O 3.370E+012 0.000 -619.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO PC4H9CHO+HO2<=>PC4H9CO+H2O2 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO PC4H9CHO+CH3<=>PC4H9CO+CH4 7.080E-004 4.580 1966.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO PC4H9CHO+CH3O2<=>PC4H9CO+CH3O2H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO PC4H9CHO+OH<=>PC4H8CHO-1+H2O 5.520E+02 3.1200 -1176.0 !\AUTHOR: !\REF: PC4H9CHO+OH<=>PC4H8CHO-2+H2O 4.680E+07 1.6100 -35.0 !\AUTHOR: !\REF: PC4H9CHO+OH<=>PC4H8CHO-3+H2O 4.680E+07 1.6100 -35.0 !\AUTHOR: !\REF: PC4H9CHO+OH<=>PC4H8CHO-4+H2O 5.280E+09 0.9700 1586.0 !\AUTHOR: !\REF: PC4H9CHO+HO2<=>PC4H8CHO-1+H2O2 3.440E+12 0.0500 17880.0 !\AUTHOR: !\REF: PC4H9CHO+HO2<=>PC4H8CHO-2+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: PC4H9CHO+HO2<=>PC4H8CHO-3+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: PC4H9CHO+HO2<=>PC4H8CHO-4+H2O2 2.379E+04 2.5500 16490.0 !\AUTHOR: !\REF: PC4H9CHO+CH3O2<=>PC4H8CHO-1+CH3O2H 3.440E+12 0.0500 17880.0 !\AUTHOR: !\REF: PC4H9CHO+CH3O2<=>PC4H8CHO-2+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: PC4H9CHO+CH3O2<=>PC4H8CHO-3+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: PC4H9CHO+CH3O2<=>PC4H8CHO-4+CH3O2H 2.379E+04 2.5500 16490.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \3. R_DECOMPOSITION \A \N \EA !______________________________________________________________________________ PC4H9CO<=>NC3H7+CH2CO 1.000E+11 0.0000 9600.0 !\AUTHOR: !\REF: PC4H9CO<=>PC4H9+CO 5.780E+14 0.000 16843.5 !\AUTHOR: !\REF: J. M. SIMMIE, J. PHYS. CHEM. A, 116, 2012, 4528-4538 !______________________________________________________________________________ !\REACTIONCLASS: \R+O2=RO2 \A \N \EA !______________________________________________________________________________ PC4H8CHO-1+O2<=>PC4H8CHO-1O2 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ESTIMATED BY PC4H8CHO-2+O2<=>PC4H8CHO-2O2 3.487E+014 -0.816 -536.5 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 PC4H8CHO-3+O2<=>PC4H8CHO-3O2 3.487E+014 -0.816 -536.5 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 PC4H8CHO-4+O2<=>PC4H8CHO-4O2 6.865E+016 -1.627 198.7 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !______________________________________________________________________________ !\REACTIONCLASS: \RO2=E+HO2 \A \N \EA !______________________________________________________________________________ PC4H8CHO-1O2<=>C4H7CHO-2+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 PC4H8CHO-2O2<=>C4H7CHO-2+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 PC4H8CHO-2O2<=>C4H7CHO-3+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 PC4H8CHO-3O2<=>C4H7CHO-3+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 PC4H8CHO-3O2<=>C4H7CHO-4+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 PC4H8CHO-4O2<=>C4H7CHO-4+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !______________________________________________________________________________ !\REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA !______________________________________________________________________________ C4H7CHO-2+OH=>C4H71-1+CO+H2O 1.700E+012 0.000 -619.0 !\AUTHOR: !\REF: M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 2015, 162, 265¡§C286 C4H7CHO-3+OH=>C4H72-2+CO+H2O 1.700E+012 0.000 -619.0 !\AUTHOR: !\REF: M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 2015, 162, 265¡§C286 C4H7CHO-3+OH=>C4H6+HCO+H2O 1.010E+006 2.200 -437.2 !\AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549¡§C2556 C4H7CHO-4+OH=>C4H71-4+CO+H2O 1.700E+012 0.000 -619.0 !\AUTHOR: !\REF: M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 2015, 162, 265¡§C286 C4H7CHO-4+OH=>C4H6+HCO+H2O 1.010E+006 2.200 -437.2 !\AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549¡§C2556 !------------------------------------------------------------------------------ !\ENDSUBMECH: \PC4H8CHO-1\PC4H8CHO-2\PC4H8CHO-3 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C5H9O12-5\C5H9O13-5\C5H9O14-5\C5H9O23-1\C5H9O23-5\C5H9O24-1 !------------------------------------------------------------------------------ C3H5O+C2H4<=>C5H9O12-5 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: CH2CH2CHO+C2H4<=>C5H9O13-5 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: CH2O+C4H71-4<=>C5H9O14-5 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C2H3CHO+C2H5<=>C5H9O23-1 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: CH3CHCHO+C2H4<=>C5H9O23-5 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: CH3CHO+C3H5-A<=>C5H9O24-1 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \C5H9O12-5\C5H9O13-5\C5H9O14-5\C5H9O23-1\C5H9O23-5\C5H9O24-1 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \NC3H7COCH3\C2H5COC2H5 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ CH3CO+NC3H7<=>NC3H7COCH3 2.000E+013 0.000 0.0 !\AUTHOR: !\REF: NC3H7COCH3+OH<=>NC3H7COCH2+H2O 3.990E+002 3.080 944.0 !\AUTHOR: !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 NC3H7COCH3+HO2<=>NC3H7COCH2+H2O2 4.140E-002 4.070 16253.3 !\AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 NC3H7COCH3+OH<=>CH3CH2CHCOCH3+H2O 2.360E+002 3.150 3050.4 !\AUTHOR: !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 NC3H7COCH3+HO2<=>CH3CH2CHCOCH3+H2O2 3.560E-001 3.690 13099.6 !\AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 NC3H7COCH3+OH<=>CH3CHCH2COCH3+H2O 4.140E+002 3.000 2440.0 !\AUTHOR: !\REF: ESTIMATED BY NC3H7COCH3+HO2<=>CH3CHCH2COCH3+H2O2 1.150E-003 4.430 11364.8 !\AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 NC3H7COCH3+OH<=>CH2CH2CH2COCH3+H2O 2.732E+007 1.813 868.4 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 NC3H7COCH3+HO2<=>CH2CH2CH2COCH3+H2O2 4.440E-001 3.880 15814.1 !\AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 C2H5COC2H5+OH<=>CH2CH2COC2H5+H2O 2.700E+000 3.810 2899.3 !\AUTHOR: !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 C2H5COC2H5+HO2<=>CH2CH2COC2H5+H2O2 6.180E-005 4.910 14081.3 !\AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 C2H5COC2H5+OH<=>CH3CHCOC2H5+H2O 2.360E+002 3.150 3050.4 !\AUTHOR: !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 C2H5COC2H5+HO2<=>CH3CHCOC2H5+H2O2 8.420E-002 3.930 13389.8 !\AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ NC3H7+CH2CO<=>NC3H7COCH2 3.630E+003 2.430 8960.0 !\AUTHOR: !\REF: FROM PRAJACTA PARAB'S CALCULATIONS FOR KETENE + METHYL = ACETONYL RADICAL C2H3COCH3+CH3<=>CH3CH2CHCOCH3 1.760E+004 2.480 6130.0 !\AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 C3H6+CH3CO<=>CH3CHCH2COCH3 8.800E+003 2.480 6130.0 !\AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 C2H4+CH3COCH2<=>CH2CH2CH2COCH3 1.320E+004 2.480 6130.0 !\AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 C2H4+C2H5CO<=>CH2CH2COC2H5 8.800E+003 2.480 6130.0 !\AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 CH3CHCO+C2H5<=>CH3CHCOC2H5 3.630E+003 2.430 8960.0 !\AUTHOR: !\REF: FROM PRAJACTA PARAB'S CALCULATIONS FOR KETENE + METHYL = ACETONYL RADICAL !______________________________________________________________________________ !\REACTIONCLASS: \R+O2=RO2 \A \N \EA !______________________________________________________________________________ CH3CH2CHCOCH3+O2<=>NC52ONEO2-3 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ESTIMATED BY CH3CHCH2COCH3+O2<=>NC52ONEO2-4 3.487E+014 -0.816 -536.5 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 CH2CH2CH2COCH3+O2<=>NC52ONEO2-5 6.865E+016 -1.627 198.7 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 CH2CH2COC2H5+O2<=>NC53ONEO2-1 6.865E+016 -1.627 198.7 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 CH3CHCOC2H5+O2<=>NC53ONEO2-2 1.000E+011 0.000 0.0 !\AUTHOR: !\REF: ESTIMATED BY !______________________________________________________________________________ !\REACTIONCLASS: \RO2=E+HO2 \A \N \EA !______________________________________________________________________________ NC52ONEO2-3<=>NC52ONE-3+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 NC52ONEO2-4<=>NC52ONE-3+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 NC52ONEO2-4<=>NC52ONE-4+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 NC52ONEO2-5<=>NC52ONE-4+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 NC53ONEO2-1<=>NC53ONE-1+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 NC53ONEO2-2<=>NC53ONE-1+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !______________________________________________________________________________ !\REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA !______________________________________________________________________________ NC52ONE-3+OH=>CH2CO+C3H5-S+H2O 4.460E+006 2.072 1050.8 !\AUTHOR: !\REF: ANALOGY TO C3H6+OH<=>C3H5-A+H2O NC52ONE-4+OH=>CH2CO+C3H5-A+H2O 1.010E+006 2.200 -437.2 !\AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549¡§C2556 NC53ONE-1+OH=>CH3CHCO+C2H3+H2O 2.360E+002 3.150 3050.4 !\AUTHOR: !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !------------------------------------------------------------------------------ !\ENDSUBMECH: \NC3H7COCH3\C2H5COC2H5 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \NC5H11OH !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ NC5H11OH+OH<=>C5H10OH15+H2O 5.280E+09 0.970 1590.0 NC5H11OH+HO2<=>C5H10OH15+H2O2 2.040E+01 3.590 17160.0 NC5H11OH+OH<=>C5H10OH14+H2O 4.670E+07 1.610 -35.0 NC5H11OH+HO2<=>C5H10OH14+H2O2 6.320E+01 3.370 13720.0 NC5H11OH+OH<=>C5H10OH13+H2O 1.141E+03 2.870 -2926.0 NC5H11OH+HO2<=>C5H10OH13+H2O2 2.760E-04 4.760 11850.0 NC5H11OH+OH<=>C5H10OH12+H2O 1.540E+00 3.700 -3736.0 NC5H11OH+HO2<=>C5H10OH12+H2O2 7.510E-03 4.520 14710.0 NC5H11OH+OH<=>C5H10OH11+H2O 3.610E+03 2.890 -2291.0 NC5H11OH+HO2<=>C5H10OH11+H2O2 3.500E-05 5.260 8268.0 NC5H11OH+OH<=>C5H11O-1+H2O 5.880E+02 2.820 -585.0 NC5H11OH+HO2<=>C5H11O-1+H2O2 6.470E-07 5.300 10530.0 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA !______________________________________________________________________________ C5H10OH15=>C2H4+C2H4+CH2OH 5.168E+13 0.103 29083.8 C3H6+PC2H4OH<=>C5H10OH14 8.800E+03 2.480 6130.0 C4H71-4OH+CH3<=>C5H10OH13 1.760E+04 2.480 6130.0 C4H8-1+CH2OH<=>C5H10OH13 8.800E+03 2.480 6130.0 C3H5OH+C2H5<=>C5H10OH12 8.800E+03 2.480 6130.0 C2H3OH+NC3H7<=>C5H10OH11 8.800E+03 2.480 6130.0 !______________________________________________________________________________ !\REACTIONCLASS: \R+O2=RO2 \A \N \EA !______________________________________________________________________________ C5H10OH11+O2<=>C5H10OH-1O2 5.000E+011 0.000 0.0 !\AUTHOR: !\REF: ESTIMATED BY C5H10OH12+O2<=>C5H10OH-2O2 3.487E+014 -0.816 -536.5 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OH13+O2<=>C5H10OH-3O2 3.487E+014 -0.816 -536.5 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OH14+O2<=>C5H10OH-4O2 3.487E+014 -0.816 -536.5 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 C5H10OH15+O2<=>C5H10OH-5O2 6.865E+016 -1.627 198.7 !\AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !______________________________________________________________________________ !\REACTIONCLASS: \RO2=E+HO2 \A \N \EA !______________________________________________________________________________ C5H10OH-1O2<=>C5H9OH1-1+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 C5H10OH-2O2<=>C5H9OH1-1+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 C5H10OH-2O2<=>C5H9OH1-2+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 C5H10OH-3O2<=>C5H9OH1-2+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 C5H10OH-3O2<=>C5H9OH1-3+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 C5H10OH-4O2<=>C5H9OH1-3+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 C5H10OH-4O2<=>C5H9OH1-4+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 C5H10OH-5O2<=>C5H9OH1-4+HO2 2.885E+009 0.930 29800.0 !\AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !______________________________________________________________________________ !\REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA !______________________________________________________________________________ C5H9OH1-1+OH=>C4H7CHO-2+H+H2O 1.010E+006 2.200 -437.2 !\AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549¡§C2556 C5H9OH1-2+OH=>C4H7CHO-2+H+H2O 1.010E+006 2.200 -437.2 !\AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549¡§C2556 C5H9OH1-2+OH=>C5H81-3+OH+H2O 1.010E+006 2.200 -437.2 !\AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549¡§C2556 C5H9OH1-3+OH=>C5H81-3+OH+H2O 1.010E+006 2.200 -437.2 !\AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549¡§C2556 C5H9OH1-4+OH=>C4H6+CH2OH+H2O 1.010E+006 2.200 -437.2 !\AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549¡§C2556 !------------------------------------------------------------------------------ !\ENDSUBMECH: \NC5H11OH !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \C5 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C6 !\MODSUBMECHS: \NC6H14 \C6H12-1 \C6H12-2 \C6H12-3 \NC5H11CHO \C6H10-15 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \NC6H14 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \1. F_UNIMOLECULAR_DECOMPOSITION \A \N \EA !REF:CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME (2013) !______________________________________________________________________________ NC6H14<=>CH3+C5H11-1 1.450E+51 -9.9800 105372.0 !\AUTHOR: !\REF: PLOG / 1.000E-002 1.92E+94 -23.05 124349. / PLOG / 1.000E-001 7.10E+83 -19.75 121206. / PLOG / 1.000E+000 3.98E+68 -15.14 114401. / PLOG / 2.000E+000 2.52E+63 -13.59 111809. / PLOG / 5.000E+000 2.51E+56 -11.52 108177. / PLOG / 1.000E+001 1.45E+51 -9.98 105372. / PLOG / 2.000E+001 1.30E+46 -8.50 102608. / PLOG / 5.000E+001 8.78E+39 -6.70 99154. / NC6H14<=>C2H5+PC4H9 4.380E+52 -10.2100 103971.0 !\AUTHOR: !\REF: PLOG / 1.000E-002 3.84E+96 -23.49 123675. / PLOG / 1.000E-001 3.95E+85 -20.04 120116. / PLOG / 1.000E+000 1.16E+70 -15.35 113057. / PLOG / 2.000E+000 6.94E+64 -13.80 110428. / PLOG / 5.000E+000 7.03E+57 -11.74 106773. / PLOG / 1.000E+001 4.38E+52 -10.21 103971. / PLOG / 2.000E+001 4.45E+47 -8.74 101224. / PLOG / 5.000E+001 3.73E+41 -6.97 97811. / NC6H14<=>NC3H7+NC3H7 3.000E+54 -10.7400 104866.0 !\AUTHOR: !\REF: PLOG / 1.000E-002 8.73E+97 -23.89 124152. / PLOG / 1.000E-001 1.93E+87 -20.53 120839. / PLOG / 1.000E+000 8.22E+71 -15.89 113924. / PLOG / 2.000E+000 5.07E+66 -14.34 111315. / PLOG / 5.000E+000 5.06E+59 -12.27 107672. / PLOG / 1.000E+001 3.00E+54 -10.74 104866. / PLOG / 2.000E+001 2.82E+49 -9.26 102108. / PLOG / 5.000E+001 2.07E+43 -7.47 98669. / NC6H14<=>C6H13-1+H 9.880E+51 -10.5100 119684.0 !\AUTHOR: !\REF: PLOG / 1.000E-002 1.14E+82 -20.07 128443. / PLOG / 1.000E-001 4.84E+78 -18.72 130156. / PLOG / 1.000E+000 1.57E+68 -15.39 127126. / PLOG / 2.000E+000 5.74E+63 -14.04 125268. / PLOG / 5.000E+000 1.75E+57 -12.08 122267. / PLOG / 1.000E+001 9.88E+51 -10.51 119684. / PLOG / 2.000E+001 4.44E+46 -8.93 116936. / PLOG / 5.000E+001 5.14E+39 -6.89 113232. / NC6H14<=>C6H13-2+H 3.070E+51 -10.3500 115970.0 !\AUTHOR: !\REF: PLOG / 1.000E-002 7.12E+85 -21.09 127902. / PLOG / 1.000E-001 2.57E+80 -19.16 128267. / PLOG / 1.000E+000 2.05E+68 -15.39 124032. / PLOG / 2.000E+000 3.71E+63 -13.95 121912. / PLOG / 5.000E+000 6.39E+56 -11.93 118663. / PLOG / 1.000E+001 3.07E+51 -10.35 115970. / PLOG / 2.000E+001 1.46E+46 -8.78 113177. / PLOG / 5.000E+001 2.41E+39 -6.79 109502. / NC6H14<=>C6H13-3+H 3.070E+51 -10.3500 115970.0 !\AUTHOR: !\REF: PLOG / 1.000E-002 7.12E+85 -21.09 127902. / PLOG / 1.000E-001 2.57E+80 -19.16 128267. / PLOG / 1.000E+000 2.05E+68 -15.39 124032. / PLOG / 2.000E+000 3.71E+63 -13.95 121912. / PLOG / 5.000E+000 6.39E+56 -11.93 118663. / PLOG / 1.000E+001 3.07E+51 -10.35 115970. / PLOG / 2.000E+001 1.46E+46 -8.78 113177. / PLOG / 5.000E+001 2.41E+39 -6.79 109502. / !______________________________________________________________________________ !\REACTIONCLASS: \2. F_H_ABSTRACTION \A \N \EA !REF:ANOLOGY TO NC5H12 !______________________________________________________________________________ NC6H14+H<=>C6H13-1+H2 3.490E+05 2.7000 6450.0 !\AUTHOR: !\REF: NC6H14+H<=>C6H13-2+H2 2.600E+06 2.4000 4471.0 !\AUTHOR: !\REF: NC6H14+H<=>C6H13-3+H2 2.600E+06 2.4000 4471.0 !\AUTHOR: !\REF: NC6H14+O<=>C6H13-1+OH 1.130E+14 0.0000 7850.0 !\AUTHOR: !\REF: NC6H14+O<=>C6H13-2+OH 5.620E+13 0.0000 5200.0 !\AUTHOR: !\REF: NC6H14+O<=>C6H13-3+OH 5.620E+13 0.0000 5200.0 !\AUTHOR: !\REF: NC6H14+OH<=>C6H13-1+H2O 2.731E+07 1.8130 818.1 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 NC6H14+OH<=>C6H13-2+H2O 1.410E+10 0.9350 475.5 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 NC6H14+OH<=>C6H13-3+H2O 1.144E+07 1.8110 -956.6 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 NC6H14+O2<=>C6H13-1+HO2 4.200E+13 0.0000 52800.0 !\AUTHOR: !\REF: NC6H14+O2<=>C6H13-2+HO2 2.800E+13 0.0000 50160.0 !\AUTHOR: !\REF: NC6H14+O2<=>C6H13-3+HO2 2.800E+13 0.0000 50160.0 !\AUTHOR: !\REF: NC6H14+HO2<=>C6H13-1+H2O2 4.080E+01 3.5900 17160.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 NC6H14+HO2<=>C6H13-2+H2O2 1.264E+02 3.3700 13720.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 NC6H14+HO2<=>C6H13-3+H2O2 1.264E+02 3.3700 13720.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 NC6H14+CH3<=>C6H13-1+CH4 9.040E-01 3.6000 7154.0 !\AUTHOR: !\REF: NC6H14+CH3<=>C6H13-2+CH4 1.680E+05 2.1000 7574.0 !\AUTHOR: !\REF: NC6H14+CH3<=>C6H13-3+CH4 1.680E+05 2.1000 7574.0 !\AUTHOR: !\REF: NC6H14+CH3O<=>C6H13-1+CH3OH 3.000E+11 0.0000 7000.0 !\AUTHOR: !\REF: NC6H14+CH3O<=>C6H13-2+CH3OH 2.200E+11 0.0000 5000.0 !\AUTHOR: !\REF: NC6H14+CH3O<=>C6H13-3+CH3OH 2.200E+11 0.0000 5000.0 !\AUTHOR: !\REF: NC6H14+CH3O2<=>C6H13-1+CH3O2H 1.440E+01 3.7000 16800.0 !\AUTHOR: !\REF: NC6H14+CH3O2<=>C6H13-2+CH3O2H 1.050E+02 3.4900 13400.0 !\AUTHOR: !\REF: NC6H14+CH3O2<=>C6H13-3+CH3O2H 1.050E+02 3.4900 13400.0 !\AUTHOR: !\REF: NC6H14+O2CHO<=>C6H13-1+HO2CHO 1.440E+01 3.7000 16800.0 !\AUTHOR: !\REF: NC6H14+O2CHO<=>C6H13-2+HO2CHO 1.050E+02 3.4900 13400.0 !\AUTHOR: !\REF: NC6H14+O2CHO<=>C6H13-3+HO2CHO 1.050E+02 3.4900 13400.0 !\AUTHOR: !\REF: NC6H14+C2H3<=>C6H13-1+C2H4 1.000E+12 0.0000 18000.0 !\AUTHOR: !\REF: NC6H14+C2H3<=>C6H13-2+C2H4 8.000E+11 0.0000 16800.0 !\AUTHOR: !\REF: NC6H14+C2H3<=>C6H13-3+C2H4 8.000E+11 0.0000 16800.0 !\AUTHOR: !\REF: NC6H14+C2H5<=>C6H13-1+C2H6 1.000E+11 0.0000 13400.0 !\AUTHOR: !\REF: NC6H14+C2H5<=>C6H13-2+C2H6 1.000E+11 0.0000 10400.0 !\AUTHOR: !\REF: NC6H14+C2H5<=>C6H13-3+C2H6 1.000E+11 0.0000 10400.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \3. R_DECOMPOSITION \A \N \EA !REF:W. Tsang, J. A. Walker, and J. A. Manion, Proc. Combust. Inst., 31, (2007) 141-148. !______________________________________________________________________________ C6H13-1<=>C2H4+PC4H9 1.023E+12 0.3000 27276.3 !\AUTHOR: !\REF: C6H13-2<=>C3H6+NC3H7 4.467E+11 0.5700 28047.3 !\AUTHOR: !\REF: C6H13-3<=>C2H5+C4H8-1 3.548E+12 0.2900 28299.7 !\AUTHOR: !\REF: C6H13-3<=>CH3+C5H10-1 8.128E+10 0.7800 29651.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \4. R+O2=E+HO2 \A \N \EA !REF:J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !______________________________________________________________________________ C6H13-1+O2<=>C6H12-1+HO2 8.370E-01 3.6000 11960.0 !\AUTHOR: !\REF: C6H13-2+O2<=>C6H12-1+HO2 5.350E-01 3.7000 9322.0 !\AUTHOR: !\REF: C6H13-2+O2<=>C6H12-2+HO2 1.070E+00 3.7000 9322.0 !\AUTHOR: !\REF: C6H13-3+O2<=>C6H12-2+HO2 1.070E+00 3.7000 9322.0 !\AUTHOR: !\REF: C6H13-3+O2<=>C6H12-3+HO2 1.070E+00 3.7000 9322.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \5. R_ISOMERIZATION \A \N \EA !REF:W. Tsang, J. A. Walker, and J. A. Manion, Proc. Combust. Inst., 31, (2007) 141-148. !______________________________________________________________________________ C6H13-2<=>C6H13-3 2.750E+10 0.7000 41872.3 !\AUTHOR: !\REF: C6H13-1<=>C6H13-2 1.820E+02 2.5500 10961.4 !\AUTHOR: !\REF: C6H13-1<=>C6H13-3 6.918E+00 3.2000 16559.3 !\AUTHOR: !\REF: !______________________________________________________________________________ !______________________________________________________________________________ !\REACTIONCLASS: \10. R+O2=RO2 \A \N \EA !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !______________________________________________________________________________ C6H13-1+O2<=>C6H13O2-1 6.863E+16 -1.6270 198.7 !\AUTHOR: !\REF: C6H13-2+O2<=>C6H13O2-2 3.486E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H13-3+O2<=>C6H13O2-3 3.486E+14 -0.8160 -536.5 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \11. R+R'O2=RO+R'O \A \N \EA !REF:ESTIMATED !______________________________________________________________________________ C6H13-1+HO2<=>C6H13O-1+OH 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-2+HO2<=>C6H13O-2+OH 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-3+HO2<=>C6H13O-3+OH 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-1+CH3O2<=>C6H13O-1+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-2+CH3O2<=>C6H13O-2+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-3+CH3O2<=>C6H13O-3+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-1+C6H13O2-1<=>C6H13O-1+C6H13O-1 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-1+C6H13O2-2<=>C6H13O-1+C6H13O-2 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-1+C6H13O2-3<=>C6H13O-1+C6H13O-3 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-2+C6H13O2-1<=>C6H13O-2+C6H13O-1 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-2+C6H13O2-2<=>C6H13O-2+C6H13O-2 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-2+C6H13O2-3<=>C6H13O-2+C6H13O-3 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-3+C6H13O2-1<=>C6H13O-3+C6H13O-1 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-3+C6H13O2-2<=>C6H13O-3+C6H13O-2 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13-3+C6H13O2-3<=>C6H13O-3+C6H13O-3 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \12. RO2=QOOH \A \N \EA !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !______________________________________________________________________________ C6H13O2-1<=>C6H12OOH1-2 4.009E+08 1.1000 30100.0 !\AUTHOR: !\REF: C6H13O2-1<=>C6H12OOH1-3 1.360E+07 1.3000 18200.0 !\AUTHOR: !\REF: C6H13O2-1<=>C6H12OOH1-4 3.718E+06 1.2000 16600.0 !\AUTHOR: !\REF: C6H13O2-1<=>C6H12OOH1-5 2.600E+06 1.0000 18200.0 !\AUTHOR: !\REF: C6H13O2-2<=>C6H12OOH2-1 2.110E+11 0.2000 34200.0 !\AUTHOR: !\REF: C6H13O2-2<=>C6H12OOH2-3 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H13O2-2<=>C6H12OOH2-4 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C6H13O2-2<=>C6H12OOH2-5 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C6H13O2-2<=>C6H12OOH2-6 1.471E+05 1.5000 19900.0 !\AUTHOR: !\REF: C6H13O2-3<=>C6H12OOH3-1 1.439E+07 1.4000 20800.0 !\AUTHOR: !\REF: C6H13O2-3<=>C6H12OOH3-2 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H13O2-3<=>C6H12OOH3-4 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H13O2-3<=>C6H12OOH3-5 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C6H13O2-3<=>C6H12OOH3-6 1.233E+06 1.5000 20000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \12A.RO2=E+HO2 \A \N \EA !REF:BASED ON:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 !______________________________________________________________________________ C6H13O2-1<=>C6H12-1+HO2 3.870E+07 1.5800 28500.0 !\AUTHOR: !\REF: C6H13O2-2<=>C6H12-1+HO2 3.605E+09 1.1300 30100.0 !\AUTHOR: !\REF: C6H13O2-2<=>C6H12-2+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H13O2-3<=>C6H12-2+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H13O2-3<=>C6H12-3+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \13. RO2+HO2=ROOH+O2 \A \N \EA !REF:ANOLOGY TO NC5H12 !______________________________________________________________________________ C6H13OOH-1+O2<=>C6H13O2-1+HO2 3.750E+13 -0.8000 33620.0 !\AUTHOR: !\REF: C6H13OOH-2+O2<=>C6H13O2-2+HO2 4.380E+13 -0.8000 33640.0 !\AUTHOR: !\REF: C6H13OOH-3+O2<=>C6H13O2-3+HO2 4.380E+13 -0.8000 33640.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \14. RO2+H2O2=ROOH+HO2 \A \N \EA !REF:ANOLOGY TO NC5H12 !______________________________________________________________________________ C6H13OOH-1+HO2<=>C6H13O2-1+H2O2 2.400E+12 0.0000 10000.0 !\AUTHOR: !\REF: C6H13OOH-2+HO2<=>C6H13O2-2+H2O2 2.400E+12 0.0000 10000.0 !\AUTHOR: !\REF: C6H13OOH-3+HO2<=>C6H13O2-3+H2O2 2.400E+12 0.0000 10000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \14A. RO2+F=ROOH+R' \A \N \EA !REF:ANOLOGY TO NC5H12 !______________________________________________________________________________ C6H13O2-1+NC6H14<=>C6H13OOH-1+C6H13-1 1.210E+13 0.0000 20430.0 !\AUTHOR: !\REF: C6H13O2-1+NC6H14<=>C6H13OOH-1+C6H13-2 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H13O2-1+NC6H14<=>C6H13OOH-1+C6H13-3 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H13O2-2+NC6H14<=>C6H13OOH-2+C6H13-1 1.210E+13 0.0000 20430.0 !\AUTHOR: !\REF: C6H13O2-2+NC6H14<=>C6H13OOH-2+C6H13-2 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H13O2-2+NC6H14<=>C6H13OOH-2+C6H13-3 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H13O2-3+NC6H14<=>C6H13OOH-3+C6H13-1 1.210E+13 0.0000 20430.0 !\AUTHOR: !\REF: C6H13O2-3+NC6H14<=>C6H13OOH-3+C6H13-2 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H13O2-3+NC6H14<=>C6H13OOH-3+C6H13-3 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \15. RO2+CH3O2=RO+CH3O+O2 \A \N \EA !REF:ANOLOGY TO NC5H12 !______________________________________________________________________________ C6H13O2-1+CH3O2=>C6H13O-1+CH3O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C6H13O2-2+CH3O2=>C6H13O-2+CH3O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C6H13O2-3+CH3O2=>C6H13O-3+CH3O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \16. RO2+R'O2=RO+R'O+O2 \A \N \EA !REF:ESTIMATED !______________________________________________________________________________ C6H13O2-1+C6H13O2-1=>C6H13O-1+C6H13O-1+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C6H13O2-1+C6H13O2-2=>C6H13O-1+C6H13O-2+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C6H13O2-1+C6H13O2-3=>C6H13O-1+C6H13O-3+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C6H13O2-2+C6H13O2-2=>C6H13O-2+C6H13O-2+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C6H13O2-2+C6H13O2-3=>C6H13O-2+C6H13O-3+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C6H13O2-3+C6H13O2-3=>C6H13O-3+C6H13O-3+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \17. ROOH=RO+OH \A \N \EA !REF:ESTIMATED !______________________________________________________________________________ C6H13OOH-1<=>C6H13O-1+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H13OOH-2<=>C6H13O-2+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H13OOH-3<=>C6H13O-3+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \18. RO_DECOMPOSITION \A \N \EA !REF:ESTIMATED !______________________________________________________________________________ CH2O+C5H11-1<=>C6H13O-1 6.250E+10 0.0000 11900.0 !\AUTHOR: !\REF: CH3CHO+PC4H9<=>C6H13O-2 7.500E+10 0.0000 11900.0 !\AUTHOR: !\REF: C2H5CHO+NC3H7<=>C6H13O-3 8.500E+10 0.0000 11900.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \19. QOOH=CETH+OH \A \N \EA !REF:BASED ON:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ C6H12OOH1-2<=>C6H12O1-2+OH 1.775E+12 0.0000 13376.0 !\AUTHOR: !\REF: C6H12OOH1-3<=>C6H12O1-3+OH 3.170E+11 0.0000 18292.0 !\AUTHOR: !\REF: C6H12OOH1-4<=>C6H12O1-4+OH 2.770E+10 0.0000 11501.0 !\AUTHOR: !\REF: C6H12OOH1-5<=>C6H12O1-5+OH 5.200E+09 0.0000 11137.0 !\AUTHOR: !\REF: C6H12OOH2-1<=>C6H12O1-2+OH 1.775E+12 0.0000 15034.0 !\AUTHOR: !\REF: C6H12OOH2-3<=>C6H12O2-3+OH 1.775E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H12OOH2-4<=>C6H12O2-4+OH 3.170E+11 0.0000 17284.0 !\AUTHOR: !\REF: C6H12OOH2-5<=>C6H12O2-5+OH 2.770E+10 0.0000 11490.0 !\AUTHOR: !\REF: C6H12OOH2-6<=>C6H12O1-5+OH 5.200E+09 0.0000 11908.0 !\AUTHOR: !\REF: C6H12OOH3-1<=>C6H12O1-3+OH 3.170E+11 0.0000 19006.0 !\AUTHOR: !\REF: C6H12OOH3-2<=>C6H12O2-3+OH 1.775E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H12OOH3-4<=>C6H12O3-4+OH 1.775E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H12OOH3-5<=>C6H12O2-4+OH 3.170E+11 0.0000 17284.0 !\AUTHOR: !\REF: C6H12OOH3-6<=>C6H12O1-4+OH 2.770E+10 0.0000 11573.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \20. QOOH=E+HO2 \A \N \EA !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ C6H12OOH1-2<=>C6H12-1+HO2 5.630E+09 0.9700 15000.0 !\AUTHOR: !\REF: C6H12OOH2-1<=>C6H12-1+HO2 1.780E+12 0.2400 15700.0 !\AUTHOR: !\REF: C6H12OOH2-3<=>C6H12-2+HO2 2.650E+11 0.3800 14800.0 !\AUTHOR: !\REF: C6H12OOH3-2<=>C6H12-2+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C6H12OOH3-4<=>C6H12-3+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \21. QOOH_DECOMPOSITION \A \N \EA !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ C6H12OOH1-3=>CH2O+C5H10-1+OH 3.081E+13 0.0000 27346.5 !\AUTHOR: !\REF: C6H12OOH2-4=>CH3CHO+C4H8-1+OH 3.081E+13 0.0000 24888.0 !\AUTHOR: !\REF: C6H12OOH3-1=>NC3H7CHO+C2H4+OH 3.081E+13 0.0000 24608.4 !\AUTHOR: !\REF: C6H12OOH3-5=>C2H5CHO+C3H6+OH 3.081E+13 0.0000 25045.7 !\AUTHOR: !\REF: C6H12OOH1-4<=>C2H4O2H+C4H8-1 1.392E+14 0.0000 28052.7 !\AUTHOR: !\REF: C6H12OOH2-5<=>C3H6OOH2-1+C3H6 1.392E+14 0.0000 28247.6 !\AUTHOR: !\REF: C6H12OOH3-6<=>C4H8OOH2-1+C2H4 1.392E+14 0.0000 28123.8 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \22. QOOH+O2=O2QOOH \A \N \EA !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.5 !______________________________________________________________________________ C6H12OOH1-2+O2<=>C6H12OOH1-2O2 1.740E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H12OOH1-3+O2<=>C6H12OOH1-3O2 1.740E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H12OOH1-4+O2<=>C6H12OOH1-4O2 1.740E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H12OOH1-5+O2<=>C6H12OOH1-5O2 1.740E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H12OOH2-1+O2<=>C6H12OOH2-1O2 3.430E+16 -1.6270 198.7 !\AUTHOR: !\REF: C6H12OOH2-3+O2<=>C6H12OOH2-3O2 1.740E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H12OOH2-4+O2<=>C6H12OOH2-4O2 1.740E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H12OOH2-5+O2<=>C6H12OOH2-5O2 1.740E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H12OOH2-6+O2<=>C6H12OOH2-6O2 3.430E+16 -1.6270 198.7 !\AUTHOR: !\REF: C6H12OOH3-1+O2<=>C6H12OOH3-1O2 3.430E+16 -1.6270 198.7 !\AUTHOR: !\REF: C6H12OOH3-2+O2<=>C6H12OOH3-2O2 1.740E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H12OOH3-4+O2<=>C6H12OOH3-4O2 1.740E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H12OOH3-5+O2<=>C6H12OOH3-5O2 1.740E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C6H12OOH3-6+O2<=>C6H12OOH3-6O2 3.430E+16 -1.6270 198.7 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \23A. O2QOOH=EROOH+HO2 \A \N \EA !REF:ANALOGY TO RO2=E+HO2 !______________________________________________________________________________ C6H12OOH1-2O2<=>C6H11-2D1OOH+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH1-3O2<=>C6H11-2D1OOH+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH1-3O2<=>C6H11-3D1OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH1-4O2<=>C6H11-3D1OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH1-4O2<=>C6H11-2D6OOH+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH1-5O2<=>C6H11-2D6OOH+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH1-5O2<=>C6H11-1D6OOH+HO2 3.605E+09 1.1300 30100.0 !\AUTHOR: !\REF: C6H12OOH2-3O2<=>C6H11-3D2OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH2-4O2<=>C6H11-3D2OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH2-4O2<=>C6H11-2D5OOH+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH2-5O2<=>C6H11-2D5OOH+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH2-5O2<=>C6H11-1D5OOH+HO2 3.605E+09 1.1300 30100.0 !\AUTHOR: !\REF: C6H12OOH2-6O2<=>C6H11-1D5OOH+HO2 3.870E+07 1.5800 28500.0 !\AUTHOR: !\REF: C6H12OOH3-1O2<=>C6H11-1D3OOH+HO2 3.870E+07 1.5800 28500.0 !\AUTHOR: !\REF: C6H12OOH3-2O2<=>C6H11-1D3OOH+HO2 3.605E+09 1.1300 30100.0 !\AUTHOR: !\REF: C6H12OOH3-4O2<=>C6H11-2D4OOH+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH3-5O2<=>C6H11-2D4OOH+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C6H12OOH3-5O2<=>C6H11-1D4OOH+HO2 3.605E+09 1.1300 30100.0 !\AUTHOR: !\REF: C6H12OOH3-6O2<=>C6H11-1D4OOH+HO2 3.870E+07 1.5800 28500.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \23B. O2QOOH=HOOPOOH \A \N \EA !REF:BASED ON:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !______________________________________________________________________________ C6H12OOH1-2O2<=>C6H11Q12-3 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H12OOH1-2O2<=>C6H11Q12-4 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C6H12OOH1-2O2<=>C6H11Q12-5 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C6H12OOH1-2O2<=>C6H11Q12-6 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: C6H12OOH1-3O2<=>C6H11Q13-2 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H12OOH1-3O2<=>C6H11Q13-4 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H12OOH1-3O2<=>C6H11Q13-5 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C6H12OOH1-3O2<=>C6H11Q13-6 6.166E+05 1.5000 20000.0 !\AUTHOR: !\REF: C6H12OOH1-4O2<=>C6H11Q14-2 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C6H12OOH1-4O2<=>C6H11Q14-3 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H12OOH1-4O2<=>C6H11Q14-5 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H12OOH1-4O2<=>C6H11Q14-6 1.439E+07 1.4000 20800.0 !\AUTHOR: !\REF: C6H12OOH1-5O2<=>C6H11Q15-2 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C6H12OOH1-5O2<=>C6H11Q15-3 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C6H12OOH1-5O2<=>C6H11Q15-4 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H12OOH1-5O2<=>C6H11Q15-6 2.110E+11 0.2000 34200.0 !\AUTHOR: !\REF: C6H12OOH2-1O2<=>C6H11Q12-3 1.360E+07 1.3000 18200.0 !\AUTHOR: !\REF: C6H12OOH2-1O2<=>C6H11Q12-4 3.718E+06 1.2000 16600.0 !\AUTHOR: !\REF: C6H12OOH2-1O2<=>C6H11Q12-5 2.600E+06 1.0000 18200.0 !\AUTHOR: !\REF: C6H12OOH2-3O2<=>C6H11Q23-1 1.439E+07 1.4000 20800.0 !\AUTHOR: !\REF: C6H12OOH2-3O2<=>C6H11Q23-4 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H12OOH2-3O2<=>C6H11Q23-5 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C6H12OOH2-3O2<=>C6H11Q23-6 6.166E+05 1.5000 20000.0 !\AUTHOR: !\REF: C6H12OOH2-4O2<=>C6H11Q24-1 6.166E+05 1.5000 20000.0 !\AUTHOR: !\REF: C6H12OOH2-4O2<=>C6H11Q24-3 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H12OOH2-4O2<=>C6H11Q24-5 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H12OOH2-4O2<=>C6H11Q24-6 1.439E+07 1.4000 20800.0 !\AUTHOR: !\REF: C6H12OOH2-5O2<=>C6H11Q25-1 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: DUP C6H12OOH2-5O2<=>C6H11Q25-3 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: DUP C6H12OOH2-5O2<=>C6H11Q25-3 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: DUP C6H12OOH2-5O2<=>C6H11Q25-1 2.110E+11 0.2000 34200.0 !\AUTHOR: !\REF: DUP C6H12OOH2-6O2<=>C6H11Q15-4 3.718E+06 1.2000 16600.0 !\AUTHOR: !\REF: C6H12OOH2-6O2<=>C6H11Q15-3 1.360E+07 1.3000 18200.0 !\AUTHOR: !\REF: C6H12OOH2-6O2<=>C6H11Q15-2 4.009E+08 1.1000 30100.0 !\AUTHOR: !\REF: C6H12OOH3-1O2<=>C6H11Q13-2 4.009E+08 1.1000 30100.0 !\AUTHOR: !\REF: C6H12OOH3-1O2<=>C6H11Q13-4 3.718E+06 1.2000 16600.0 !\AUTHOR: !\REF: C6H12OOH3-1O2<=>C6H11Q13-5 2.600E+06 1.0000 18200.0 !\AUTHOR: !\REF: C6H12OOH3-2O2<=>C6H11Q23-1 2.110E+11 0.2000 34200.0 !\AUTHOR: !\REF: C6H12OOH3-2O2<=>C6H11Q23-4 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C6H12OOH3-2O2<=>C6H11Q23-5 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C6H12OOH3-2O2<=>C6H11Q23-6 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: C6H12OOH3-4O2<=>C6H11Q34-1 6.166E+05 1.5000 20000.0 !\AUTHOR: !\REF: DUP C6H12OOH3-4O2<=>C6H11Q34-2 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: DUP C6H12OOH3-4O2<=>C6H11Q34-2 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: DUP C6H12OOH3-4O2<=>C6H11Q34-1 1.439E+07 1.4000 20800.0 !\AUTHOR: !\REF: DUP C6H12OOH3-5O2<=>C6H11Q24-6 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: C6H12OOH3-5O2<=>C6H11Q24-5 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C6H12OOH3-5O2<=>C6H11Q24-3 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C6H12OOH3-5O2<=>C6H11Q24-1 2.110E+11 0.2000 34200.0 !\AUTHOR: !\REF: C6H12OOH3-6O2<=>C6H11Q14-5 2.600E+06 1.0000 18200.0 !\AUTHOR: !\REF: C6H12OOH3-6O2<=>C6H11Q14-3 1.360E+07 1.3000 18200.0 !\AUTHOR: !\REF: C6H12OOH3-6O2<=>C6H11Q14-2 4.009E+08 1.1000 30100.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \23. O2QOOH=KET+OH \A \N \EA !REF:BASED ON:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !______________________________________________________________________________ C6H12OOH1-2O2<=>C6KET12+OH 2.440E+07 1.6000 27900.0 !\AUTHOR: !\REF: C6H12OOH1-3O2<=>C6KET13+OH 1.100E+04 2.4000 19900.0 !\AUTHOR: !\REF: C6H12OOH1-4O2<=>C6KET14+OH 1.260E+03 2.2000 17400.0 !\AUTHOR: !\REF: C6H12OOH1-5O2<=>C6KET15+OH 1.110E+03 1.8000 16600.0 !\AUTHOR: !\REF: C6H12OOH2-1O2<=>C6KET21+OH 2.760E+08 1.2000 25700.0 !\AUTHOR: !\REF: C6H12OOH2-3O2<=>C6KET23+OH 1.750E+08 1.7000 26000.0 !\AUTHOR: !\REF: C6H12OOH2-4O2<=>C6KET24+OH 1.750E+02 3.1000 17500.0 !\AUTHOR: !\REF: C6H12OOH2-5O2<=>C6KET25+OH 2.540E+02 2.6000 16200.0 !\AUTHOR: !\REF: C6H12OOH2-6O2<=>C6KET26+OH 2.000E+03 1.9000 14900.0 !\AUTHOR: !\REF: C6H12OOH3-1O2<=>C6KET31+OH 5.790E+01 2.9000 17000.0 !\AUTHOR: !\REF: C6H12OOH3-2O2<=>C6KET32+OH 1.750E+08 1.7000 26000.0 !\AUTHOR: !\REF: C6H12OOH3-4O2<=>C6KET34+OH 1.750E+08 1.7000 26000.0 !\AUTHOR: !\REF: C6H12OOH3-5O2<=>C6KET35+OH 1.750E+02 3.1000 17500.0 !\AUTHOR: !\REF: C6H12OOH3-6O2<=>C6KET36+OH 3.770E+02 2.2000 15300.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \23C. HOOPOOH_DECOMPOSITION \A \N \EA !REF:ANALOGY TO QOOH DECOMPOSITION !______________________________________________________________________________ C6H11Q12-3=>PC4H8CHO-1+CH2O+2OH 3.081E+13 0.0000 33871.4 !\AUTHOR: !\REF: C6H11Q12-4=>C4H8-1+HO2CH2CHO+OH 3.081E+13 0.0000 2316.3 !\AUTHOR: !\REF: C6H11Q12-5<=>C3H51-2,3OOH+C3H6 1.392E+14 0.0000 25866.6 !\AUTHOR: !\REF: C6H11Q13-5=>C3KET13+C3H6+OH 3.081E+13 0.0000 24186.1 !\AUTHOR: !\REF: C6H11Q14-6=>NC4KET14+C2H4+OH 3.081E+13 0.0000 24608.4 !\AUTHOR: !\REF: C6H11Q15-3=>C4H71-4OOH+CH3CHO+OH 3.081E+13 0.0000 24638.9 !\AUTHOR: !\REF: C6H11Q15-3=>C5H91-4OOH+CH2O+OH 3.081E+13 0.0000 27282.9 !\AUTHOR: !\REF: C6H11Q23-5=>C3KET12+C3H6+OH 3.081E+13 0.0000 23942.2 !\AUTHOR: !\REF: C6H11Q24-6=>NC4KET13+C2H4+OH 3.081E+13 0.0000 24608.4 !\AUTHOR: !\REF: C6H11Q34-1=>NC4KET12+C2H4+OH 3.081E+13 0.0000 26362.9 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \24. KET_DECOMPOSITION \A \N \EA !REF:ESTIMATED !______________________________________________________________________________ C6KET12<=>C6KET12O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C6KET13<=>C6KET13O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C6KET14<=>C6KET14O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C6KET15<=>C6KET15O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C6KET21<=>C6KET21O+OH 1.500E+16 0.0000 42300.0 !\AUTHOR: !\REF: C6KET23<=>C6KET23O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C6KET24<=>C6KET24O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C6KET25<=>C6KET25O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C6KET26<=>C6KET26O+OH 1.500E+16 0.0000 42300.0 !\AUTHOR: !\REF: C6KET31<=>C6KET31O+OH 1.500E+16 0.0000 42300.0 !\AUTHOR: !\REF: C6KET32<=>C6KET32O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C6KET34<=>C6KET34O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C6KET35<=>C6KET35O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C6KET36<=>C6KET36O+OH 1.500E+16 0.0000 42300.0 !\AUTHOR: !\REF: C6KET12O<=>PC4H9CHO+HCO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET13O<=>NC3H7CHO+CH2CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET14O<=>C2H5CHO+CH2CH2CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET15O<=>CH3CHO+C3H6CHO-1 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET21O<=>CH2O+PC4H9CO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET23O<=>NC3H7CHO+CH3CO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET24O<=>C2H5CHO+CH3COCH2 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET25O<=>CH3CHO+CH2CH2COCH3 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET26O<=>CH2O+CH2CH2CH2COCH3 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET31O<=>CH2O+NC3H7COCH2 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET32O<=>CH3CHO+NC3H7CO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET34O<=>C2H5CHO+C2H5CO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET35O<=>CH3CHO+C2H5COCH2 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6KET36O<=>CH2O+CH2CH2COC2H5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \24A. HOOPOOH=EROOH+HO2 \A \N \EA !REF:ANALOGY TO QOOH=E+HO2 !______________________________________________________________________________ C6H11Q12-3<=>C6H11-2D1OOH+HO2 2.650E+11 0.3800 14800.0 !\AUTHOR: !\REF: C6H11Q13-2<=>C6H11-1D3OOH+HO2 5.630E+09 0.9700 15000.0 !\AUTHOR: !\REF: C6H11Q13-2<=>C6H11-2D1OOH+HO2 2.650E+11 0.3800 14800.0 !\AUTHOR: !\REF: C6H11Q13-4<=>C6H11-3D1OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C6H11Q14-2<=>C6H11-1D4OOH+HO2 5.630E+09 0.9700 15000.0 !\AUTHOR: !\REF: C6H11Q14-3<=>C6H11-3D1OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C6H11Q14-5<=>C6H11-2D6OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C6H11Q15-2<=>C6H11-1D5OOH+HO2 5.630E+09 0.9700 15000.0 !\AUTHOR: !\REF: C6H11Q15-4<=>C6H11-2D6OOH+HO2 2.650E+11 0.3800 14800.0 !\AUTHOR: !\REF: C6H11Q15-6<=>C6H11-1D6OOH+HO2 1.780E+12 0.2400 15700.0 !\AUTHOR: !\REF: C6H11Q23-1<=>C6H11-1D3OOH+HO2 5.630E+09 0.9700 15000.0 !\AUTHOR: !\REF: C6H11Q23-4<=>C6H11-3D2OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C6H11Q24-1<=>C6H11-1D4OOH+HO2 1.780E+12 0.2400 15700.0 !\AUTHOR: !\REF: C6H11Q24-3<=>C6H11-2D4OOH+HO2 2.650E+11 0.3800 14800.0 !\AUTHOR: !\REF: C6H11Q24-3<=>C6H11-3D2OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C6H11Q24-5<=>C6H11-2D5OOH+HO2 2.650E+11 0.3800 14800.0 !\AUTHOR: !\REF: C6H11Q25-1<=>C6H11-1D5OOH+HO2 5.630E+09 0.9700 15000.0 !\AUTHOR: !\REF: C6H11Q25-3<=>C6H11-2D5OOH+HO2 2.650E+11 0.3800 14800.0 !\AUTHOR: !\REF: C6H11Q34-2<=>C6H11-2D4OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \24B. EROOH_DECOMPOSITION \A \N \EA !REF:ANALOGY TO QOOH=E+HO2 !______________________________________________________________________________ C6H11-1D3OOH=>C2H3CHO+NC3H7+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11-1D4OOH=>AC3H5CHO+C2H5+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11-1D4OOH=>C3H5-A+C2H5CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11-1D5OOH=>C4H71-4+CH3CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11-1D6OOH=>C5H91-5+CH2O+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11-2D1OOH=>C5H91-1+CH2O+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11-2D4OOH=>SC3H5CHO+C2H5+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11-2D4OOH=>C3H5-S+C2H5CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11-2D6OOH=>C5H92-5+CH2O+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11-3D1OOH=>C5H91-3+CH2O+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11-3D2OOH=>CH3CHO+C4H71-1+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C2H2+NC3H7<=>C5H91-1 2.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \24C. HOOPOOH=CETH-OOH+OH \A \N \EA !REF:ANALOGY TO QOOH=CETH+OH !______________________________________________________________________________ C6H11Q12-3<=>C6H11O13-2OOH+OH 3.170E+11 0.0000 18003.0 !\AUTHOR: !\REF: C6H11Q12-3<=>C6H11O23-1OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q12-4<=>C6H11O14-2OOH+OH 2.770E+10 0.0000 11501.0 !\AUTHOR: !\REF: C6H11Q12-4<=>C6H11O24-1OOH+OH 3.170E+11 0.0000 17284.0 !\AUTHOR: !\REF: C6H11Q12-5<=>C6H11O15-2OOH+OH 5.200E+09 0.0000 11137.0 !\AUTHOR: !\REF: C6H11Q12-5<=>C6H11O25-1OOH+OH 2.770E+10 0.0000 11490.0 !\AUTHOR: !\REF: C6H11Q12-6<=>C6H11O15-6OOH+OH 5.200E+09 0.0000 11908.0 !\AUTHOR: !\REF: C6H11Q13-2<=>C6H11O12-3OOH+OH 1.780E+12 0.0000 13376.0 !\AUTHOR: !\REF: C6H11Q13-2<=>C6H11O23-1OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q13-4<=>C6H11O14-3OOH+OH 2.770E+10 0.0000 11068.0 !\AUTHOR: !\REF: C6H11Q13-4<=>C6H11O34-1OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q13-5<=>C6H11O15-3OOH+OH 5.200E+09 0.0000 11137.0 !\AUTHOR: !\REF: C6H11Q13-5<=>C6H11O24-6OOH+OH 3.170E+11 0.0000 17284.0 !\AUTHOR: !\REF: C6H11Q13-6<=>C6H11O14-6OOH+OH 2.770E+10 0.0000 11573.0 !\AUTHOR: !\REF: C6H11Q14-2<=>C6H11O12-4OOH+OH 1.780E+12 0.0000 13376.0 !\AUTHOR: !\REF: C6H11Q14-2<=>C6H11O24-1OOH+OH 3.170E+11 0.0000 16995.0 !\AUTHOR: !\REF: C6H11Q14-3<=>C6H11O13-4OOH+OH 3.170E+11 0.0000 18003.0 !\AUTHOR: !\REF: C6H11Q14-3<=>C6H11O34-1OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q14-5<=>C6H11O15-4OOH+OH 5.200E+09 0.0000 10825.0 !\AUTHOR: !\REF: C6H11Q14-5<=>C6H11O23-6OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q14-6<=>C6H11O13-6OOH+OH 3.170E+11 0.0000 19006.0 !\AUTHOR: !\REF: C6H11Q15-2<=>C6H11O12-5OOH+OH 1.780E+12 0.0000 13376.0 !\AUTHOR: !\REF: C6H11Q15-2<=>C6H11O25-1OOH+OH 2.770E+10 0.0000 11056.0 !\AUTHOR: !\REF: C6H11Q15-3<=>C6H11O13-5OOH+OH 3.170E+11 0.0000 18292.0 !\AUTHOR: !\REF: C6H11Q15-3<=>C6H11O24-6OOH+OH 3.170E+11 0.0000 17284.0 !\AUTHOR: !\REF: C6H11Q15-4<=>C6H11O14-5OOH+OH 2.770E+10 0.0000 11068.0 !\AUTHOR: !\REF: C6H11Q15-4<=>C6H11O23-6OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q15-6<=>C6H11O12-6OOH+OH 1.780E+12 0.0000 15034.0 !\AUTHOR: !\REF: C6H11Q23-1<=>C6H11O12-3OOH+OH 1.780E+12 0.0000 15034.0 !\AUTHOR: !\REF: C6H11Q23-1<=>C6H11O13-2OOH+OH 3.170E+11 0.0000 19044.0 !\AUTHOR: !\REF: C6H11Q23-4<=>C6H11O24-3OOH+OH 3.170E+11 0.0000 16995.0 !\AUTHOR: !\REF: C6H11Q23-4<=>C6H11O34-2OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q23-5<=>C6H11O25-3OOH+OH 2.770E+10 0.0000 11490.0 !\AUTHOR: !\REF: C6H11Q23-5<=>C6H11O24-5OOH+OH 3.170E+11 0.0000 17284.0 !\AUTHOR: !\REF: C6H11Q23-6<=>C6H11O15-4OOH+OH 5.200E+09 0.0000 11908.0 !\AUTHOR: !\REF: C6H11Q23-6<=>C6H11O14-5OOH+OH 2.770E+10 0.0000 11573.0 !\AUTHOR: !\REF: C6H11Q24-1<=>C6H11O12-4OOH+OH 1.780E+12 0.0000 15034.0 !\AUTHOR: !\REF: C6H11Q24-1<=>C6H11O14-2OOH+OH 2.770E+10 0.0000 12630.0 !\AUTHOR: !\REF: C6H11Q24-3<=>C6H11O23-4OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q24-3<=>C6H11O34-2OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q24-5<=>C6H11O25-3OOH+OH 2.770E+10 0.0000 11056.0 !\AUTHOR: !\REF: C6H11Q24-5<=>C6H11O23-5OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q24-6<=>C6H11O15-3OOH+OH 5.200E+09 0.0000 11908.0 !\AUTHOR: !\REF: C6H11Q24-6<=>C6H11O13-5OOH+OH 3.170E+11 0.0000 19006.0 !\AUTHOR: !\REF: C6H11Q25-1<=>C6H11O12-5OOH+OH 1.780E+12 0.0000 15034.0 !\AUTHOR: !\REF: C6H11Q25-1<=>C6H11O15-2OOH+OH 5.200E+09 0.0000 11949.0 !\AUTHOR: !\REF: C6H11Q25-3<=>C6H11O23-5OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q25-3<=>C6H11O24-5OOH+OH 3.170E+11 0.0000 16995.0 !\AUTHOR: !\REF: C6H11Q34-1<=>C6H11O13-4OOH+OH 3.170E+11 0.0000 19006.0 !\AUTHOR: !\REF: C6H11Q34-1<=>C6H11O14-3OOH+OH 2.770E+10 0.0000 11573.0 !\AUTHOR: !\REF: C6H11Q34-2<=>C6H11O23-4OOH+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C6H11Q34-2<=>C6H11O24-3OOH+OH 3.170E+11 0.0000 16995.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \24D. CETH-OOH_DECOMPOSITION \A \N \EA !REF:ESTIMATED !______________________________________________________________________________ C6H11O12-3OOH=>CH2CHO+NC3H7CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O12-4OOH=>C3H5O+C2H5CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O12-5OOH=>C4H7O12-4+CH3CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O12-6OOH=>C5H9O12-5+CH2O+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O13-2OOH=>CH2CHO+NC3H7CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O13-4OOH=>CH2CH2CHO+C2H5CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O13-5OOH=>C4H7O13-4+CH3CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O13-6OOH=>C5H9O13-5+CH2O+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O14-2OOH=>CH2O+PC4H8CHO-2+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O14-3OOH=>CH2CH2CHO+C2H5CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O14-5OOH=>C3H6CHO-1+CH3CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O14-6OOH=>C5H9O14-5+CH2O+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O15-2OOH=>CH2O+PC4H8CHO-3+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O15-3OOH=>C3H6+CH2CHO+CH2O+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O15-4OOH=>C3H6CHO-1+CH3CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O15-6OOH=>PC4H8CHO-4+CH2O+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O23-1OOH=>CH2O+PC4H8CHO-1+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O23-4OOH=>CH3CHCHO+C2H5CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O23-5OOH=>C4H7O23-1+CH3CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O23-6OOH=>C5H9O23-5+CH2O+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O24-1OOH=>CH2O+PC4H8CHO-2+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O24-3OOH=>CH3CHCHO+C2H5CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O24-5OOH=>C3H6CHO-2+CH3CHO+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O24-6OOH=>C5H9O24-1+CH2O+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O25-1OOH=>CH2O+PC4H8CHO-3+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O25-3OOH=>CH3CHO+C3H6CHO-2+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C6H11O34-1OOH=>CH2O+C5H9O23-1+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C6H11O34-2OOH=>CH3CHO+C3H6CHO-3+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \25. CETH_DECOMPOSTION \A \N \EA !REF:ANOLOGY TO NC5H12 !______________________________________________________________________________ C6H12O1-2+OH=>CH2CO+PC4H9+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O1-2+OH=>C2H3CHO+NC3H7+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O1-3+OH=>C2H4+NC3H7CO+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O1-3+OH=>HCO+C5H10-1+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O1-4+OH=>C2H4+C2H5COCH2+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O1-4+OH=>CH2CHO+C4H8-1+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O1-5+OH=>C2H4+CH2CH2COCH3+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O1-5+OH=>CH2CH2CHO+C3H6+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O2-3+OH=>C2H3COCH3+C2H5+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O2-3+OH=>CH3CHCO+NC3H7+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O2-4+OH=>C4H8-1+CH3CO+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O2-4+OH=>C2H5CO+C3H6+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O2-5+OH=>C3H6+CH3COCH2+H2O 5.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O3-4+OH=>C2H5+C2H5CHCO+H2O 5.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12O1-2+HO2=>CH2CO+PC4H9+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O1-2+HO2=>C2H3CHO+NC3H7+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O1-3+HO2=>C2H4+NC3H7CO+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O1-3+HO2=>HCO+C5H10-1+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O1-4+HO2=>C2H4+C2H5COCH2+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O1-4+HO2=>CH2CHO+C4H8-1+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O1-5+HO2=>C2H4+CH2CH2COCH3+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O1-5+HO2=>CH2CH2CHO+C3H6+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O2-3+HO2=>C2H3COCH3+C2H5+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O2-3+HO2=>CH3CHCO+NC3H7+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O2-4+HO2=>C4H8-1+CH3CO+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O2-4+HO2=>C2H5CO+C3H6+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O2-5+HO2=>C3H6+CH3COCH2+H2O2 1.000E+13 0.0000 17700.0 !\AUTHOR: !\REF: C6H12O3-4+HO2=>C2H5+C2H5CHCO+H2O2 1.000E+13 0.0000 17700.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \X1. KORCEK_MECH,ETC \A \N \EA !REF:M. Pelucchi, et al., Energy & fuels, 28 (2014), 7178-7193 !______________________________________________________________________________ C6KET13=>HOCHO+NC3H7COCH3 1.700E+05 1.1300 26100.0 !\AUTHOR: !\REF: C6KET13=>CH3COOH+NC3H7CHO 5.100E+05 1.1300 26100.0 !\AUTHOR: !\REF: C6KET24=>CH3COOH+C2H5COCH3 1.700E+05 1.1300 26100.0 !\AUTHOR: !\REF: C6KET35=>C2H5COOH+CH3COCH3 3.400E+05 1.1300 26100.0 !\AUTHOR: !\REF: CH3COOH<=>CH4+CO2 1.500E+13 0.0000 70000.0 !\AUTHOR: !\REF: CH3COOH<=>H2O+CH2CO 1.400E+12 0.0000 65000.0 !\AUTHOR: !\REF: CH3COOH=>CO+OH+CH3 7.500E+15 0.0000 91600.0 !\AUTHOR: !\REF: CH3COOH=>CH3+CO2+H 2.500E+14 0.0000 88000.0 !\AUTHOR: !\REF: C2H5COOH=>C2H6+CO2 1.500E+13 0.0000 70000.0 !\AUTHOR: !\REF: C2H5COOH=>H2O+CH3CHCO 1.400E+12 0.0000 65000.0 !\AUTHOR: !\REF: C2H5COOH=>CO+OH+C2H5 7.500E+15 0.0000 91600.0 !\AUTHOR: !\REF: C2H5COOH=>CO2+C2H5+H 2.500E+14 0.0000 88000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \X2. O2QOOH+R'=OQOOH+R'O,ETC \A \N \EA !REF:ESTIMATED !______________________________________________________________________________ C6H13O2-1+CH3<=>C6H13O-1+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13O2-2+CH3<=>C6H13O-2+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13O2-3+CH3<=>C6H13O-3+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13O2-1+C2H5<=>C6H13O-1+C2H5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13O2-2+C2H5<=>C6H13O-2+C2H5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H13O2-3+C2H5<=>C6H13O-3+C2H5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-2O2+CH3=>CH3O+C6H12OOH1-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-3O2+CH3=>CH3O+C6H12OOH1-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-4O2+CH3=>CH3O+C6H12OOH1-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-5O2+CH3=>CH3O+C6H12OOH1-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-1O2+CH3=>CH3O+C6H12OOH2-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-3O2+CH3=>CH3O+C6H12OOH2-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-4O2+CH3=>CH3O+C6H12OOH2-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-5O2+CH3=>CH3O+C6H12OOH2-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-6O2+CH3=>CH3O+C6H12OOH2-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-1O2+CH3=>CH3O+C6H12OOH3-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-2O2+CH3=>CH3O+C6H12OOH3-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-4O2+CH3=>CH3O+C6H12OOH3-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-5O2+CH3=>CH3O+C6H12OOH3-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-6O2+CH3=>CH3O+C6H12OOH3-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-2O=>HO2CH2CHO+PC4H9 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH1-3O=>C3KET13+NC3H7 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH1-4O=>NC4KET14+C2H5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH1-5O=>NC5KET15+CH3 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH2-1O=>CH2O+PC4H9CHO+OH 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH2-3O=>C3KET12+NC3H7 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH2-4O=>NC4KET13+C2H5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH2-5O=>NC5KET14+CH3 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH2-6O=>CH2O+C5H10OOH2-5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH3-1O=>CH2O+C5H10OOH2-1 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH3-2O=>CH3+NC5KET12 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH3-4O=>NC4KET12+C2H5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH3-5O=>CH3+NC5KET13 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH3-6O=>CH2O+C5H10OOH3-1 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH1-2O=>CH2O2H+PC4H9CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH1-3O=>C2H4O2H+NC3H7CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH1-4O=>C3H6OOH1-3+C2H5CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH1-5O=>C4H8OOH1-4+CH3CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH2-3O=>CH3CHO+NC3H7CHO+OH 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH2-4O=>C3H6OOH2-1+C2H5CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH2-5O=>C4H8OOH2-4+CH3CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH3-2O=>CH3CHO+NC3H7CHO+OH 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH3-4O=>C2H5CHO+C2H5CHO+OH 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH3-5O=>C4H8OOH2-1+CH3CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H12OOH1-2O2+C6H13-1=>C6H13O-1+C6H12OOH1-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-3O2+C6H13-1=>C6H13O-1+C6H12OOH1-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-4O2+C6H13-1=>C6H13O-1+C6H12OOH1-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-5O2+C6H13-1=>C6H13O-1+C6H12OOH1-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-1O2+C6H13-1=>C6H13O-1+C6H12OOH2-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-3O2+C6H13-1=>C6H13O-1+C6H12OOH2-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-4O2+C6H13-1=>C6H13O-1+C6H12OOH2-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-5O2+C6H13-1=>C6H13O-1+C6H12OOH2-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-6O2+C6H13-1=>C6H13O-1+C6H12OOH2-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-1O2+C6H13-1=>C6H13O-1+C6H12OOH3-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-2O2+C6H13-1=>C6H13O-1+C6H12OOH3-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-4O2+C6H13-1=>C6H13O-1+C6H12OOH3-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-5O2+C6H13-1=>C6H13O-1+C6H12OOH3-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-6O2+C6H13-1=>C6H13O-1+C6H12OOH3-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-2O2+C6H13-2=>C6H13O-2+C6H12OOH1-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-3O2+C6H13-2=>C6H13O-2+C6H12OOH1-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-4O2+C6H13-2=>C6H13O-2+C6H12OOH1-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-5O2+C6H13-2=>C6H13O-2+C6H12OOH1-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-1O2+C6H13-2=>C6H13O-2+C6H12OOH2-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-3O2+C6H13-2=>C6H13O-2+C6H12OOH2-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-4O2+C6H13-2=>C6H13O-2+C6H12OOH2-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-5O2+C6H13-2=>C6H13O-2+C6H12OOH2-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-6O2+C6H13-2=>C6H13O-2+C6H12OOH2-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-1O2+C6H13-2=>C6H13O-2+C6H12OOH3-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-2O2+C6H13-2=>C6H13O-2+C6H12OOH3-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-4O2+C6H13-2=>C6H13O-2+C6H12OOH3-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-5O2+C6H13-2=>C6H13O-2+C6H12OOH3-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-6O2+C6H13-2=>C6H13O-2+C6H12OOH3-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-2O2+C6H13-3=>C6H13O-3+C6H12OOH1-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-3O2+C6H13-3=>C6H13O-3+C6H12OOH1-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-4O2+C6H13-3=>C6H13O-3+C6H12OOH1-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH1-5O2+C6H13-3=>C6H13O-3+C6H12OOH1-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-1O2+C6H13-3=>C6H13O-3+C6H12OOH2-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-3O2+C6H13-3=>C6H13O-3+C6H12OOH2-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-4O2+C6H13-3=>C6H13O-3+C6H12OOH2-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-5O2+C6H13-3=>C6H13O-3+C6H12OOH2-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH2-6O2+C6H13-3=>C6H13O-3+C6H12OOH2-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-1O2+C6H13-3=>C6H13O-3+C6H12OOH3-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-2O2+C6H13-3=>C6H13O-3+C6H12OOH3-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-4O2+C6H13-3=>C6H13O-3+C6H12OOH3-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-5O2+C6H13-3=>C6H13O-3+C6H12OOH3-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C6H12OOH3-6O2+C6H13-3=>C6H13O-3+C6H12OOH3-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \C6H14 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C6H12-1\C6H12-2\C6H12-3 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \9. E_UNIMOLECULAR_DECOMPOSITION \A \N \EA !REF: H. J. Curran, et al., Combust. Flame, 114, (1998) 149-177. !______________________________________________________________________________ C6H12-1<=>NC3H7+C3H5-A 3.170E+21 -1.6200 75330.0 !\AUTHOR: !\REF: C6H12-2<=>C2H5+C4H71-3 3.735E+21 -1.7400 75710.0 !\AUTHOR: !\REF: C6H12-3<=>CH3+C5H91-3 5.947E+21 -1.8500 76790.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \6. E_H_ABSTRACTION \A \N \EA !REF:ANALOGY TO PENTENES !______________________________________________________________________________ C6H12-1+H<=>C6H111-3+H2 3.380E+05 2.4000 207.0 !\AUTHOR: !\REF: C6H12-1+H<=>C6H111-4+H2 1.300E+06 2.4000 4471.0 !\AUTHOR: !\REF: C6H12-1+H<=>C6H111-5+H2 1.300E+06 2.4000 4471.0 !\AUTHOR: !\REF: C6H12-1+H<=>C6H111-6+H2 6.650E+05 2.5000 6756.0 !\AUTHOR: !\REF: C6H12-1+O<=>C6H111-3+OH 6.600E+05 2.4000 1210.0 !\AUTHOR: !\REF: C6H12-1+O<=>C6H111-4+OH 5.510E+05 2.5000 2830.0 !\AUTHOR: !\REF: C6H12-1+O<=>C6H111-5+OH 5.510E+05 2.5000 2830.0 !\AUTHOR: !\REF: C6H12-1+O<=>C6H111-6+OH 9.800E+05 2.4000 4750.0 !\AUTHOR: !\REF: C6H12-1+OH<=>C6H111-3+H2O 2.760E+04 2.6000 -1919.0 !\AUTHOR: !\REF: C6H12-1+OH<=>C6H111-4+H2O 4.670E+07 1.6000 -35.0 !\AUTHOR: !\REF: C6H12-1+OH<=>C6H111-5+H2O 4.670E+07 1.6000 -35.0 !\AUTHOR: !\REF: C6H12-1+OH<=>C6H111-6+H2O 5.270E+09 1.0000 1586.0 !\AUTHOR: !\REF: C6H12-1+O2<=>C6H111-3+HO2 2.200E+12 0.0000 37220.0 !\AUTHOR: !\REF: C6H12-1+O2<=>C6H111-4+HO2 2.000E+13 0.0000 49640.0 !\AUTHOR: !\REF: C6H12-1+O2<=>C6H111-5+HO2 2.000E+13 0.0000 49640.0 !\AUTHOR: !\REF: C6H12-1+O2<=>C6H111-6+HO2 3.000E+13 0.0000 52290.0 !\AUTHOR: !\REF: C6H12-1+HO2<=>C6H111-3+H2O2 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C6H12-1+HO2<=>C6H111-4+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C6H12-1+HO2<=>C6H111-5+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C6H12-1+HO2<=>C6H111-6+H2O2 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C6H12-1+CH3<=>C6H111-3+CH4 3.690E+00 3.3000 4002.0 !\AUTHOR: !\REF: C6H12-1+CH3<=>C6H111-4+CH4 1.510E+00 3.5000 5481.0 !\AUTHOR: !\REF: C6H12-1+CH3<=>C6H111-5+CH4 1.510E+00 3.5000 5481.0 !\AUTHOR: !\REF: C6H12-1+CH3<=>C6H111-6+CH4 4.520E-01 3.6000 7154.0 !\AUTHOR: !\REF: C6H12-1+CH3O<=>C6H111-3+CH3OH 4.000E+01 2.9000 8609.0 !\AUTHOR: !\REF: C6H12-1+CH3O<=>C6H111-4+CH3OH 1.450E+11 0.0000 4571.0 !\AUTHOR: !\REF: C6H12-1+CH3O<=>C6H111-5+CH3OH 1.450E+11 0.0000 4571.0 !\AUTHOR: !\REF: C6H12-1+CH3O<=>C6H111-6+CH3OH 2.170E+11 0.0000 6458.0 !\AUTHOR: !\REF: C6H12-1+CH3O2<=>C6H111-3+CH3O2H 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C6H12-1+CH3O2<=>C6H111-4+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C6H12-1+CH3O2<=>C6H111-5+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C6H12-1+CH3O2<=>C6H111-6+CH3O2H 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C6H12-2+H<=>C6H111-3+H2 1.730E+05 2.5000 2492.0 !\AUTHOR: !\REF: C6H12-2+H<=>C6H112-4+H2 3.380E+05 2.4000 207.0 !\AUTHOR: !\REF: C6H12-2+H<=>C6H112-5+H2 1.300E+06 2.4000 4471.0 !\AUTHOR: !\REF: C6H12-2+H<=>C6H112-6+H2 6.650E+05 2.5000 6756.0 !\AUTHOR: !\REF: C6H12-2+O<=>C6H111-3+OH 4.410E+05 2.4000 3150.0 !\AUTHOR: !\REF: C6H12-2+O<=>C6H112-4+OH 6.600E+05 2.4000 1210.0 !\AUTHOR: !\REF: C6H12-2+O<=>C6H112-5+OH 5.510E+05 2.5000 2830.0 !\AUTHOR: !\REF: C6H12-2+O<=>C6H112-6+OH 9.800E+05 2.4000 4750.0 !\AUTHOR: !\REF: C6H12-2+OH<=>C6H111-3+H2O 3.120E+06 2.0000 -298.0 !\AUTHOR: !\REF: C6H12-2+OH<=>C6H112-4+H2O 2.760E+04 2.6000 -1919.0 !\AUTHOR: !\REF: C6H12-2+OH<=>C6H112-5+H2O 4.670E+07 1.6000 -35.0 !\AUTHOR: !\REF: C6H12-2+OH<=>C6H112-6+H2O 5.270E+09 1.0000 1586.0 !\AUTHOR: !\REF: C6H12-2+O2<=>C6H111-3+HO2 3.300E+12 0.0000 39900.0 !\AUTHOR: !\REF: C6H12-2+O2<=>C6H112-4+HO2 2.200E+12 0.0000 37220.0 !\AUTHOR: !\REF: C6H12-2+O2<=>C6H112-5+HO2 2.000E+13 0.0000 49640.0 !\AUTHOR: !\REF: C6H12-2+O2<=>C6H112-6+HO2 3.000E+13 0.0000 52290.0 !\AUTHOR: !\REF: C6H12-2+HO2<=>C6H111-3+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C6H12-2+HO2<=>C6H112-4+H2O2 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C6H12-2+HO2<=>C6H112-5+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C6H12-2+HO2<=>C6H112-6+H2O2 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C6H12-2+CH3<=>C6H111-3+CH4 2.210E+00 3.5000 5675.0 !\AUTHOR: !\REF: C6H12-2+CH3<=>C6H112-4+CH4 3.690E+00 3.3000 4002.0 !\AUTHOR: !\REF: C6H12-2+CH3<=>C6H112-5+CH4 1.510E+00 3.5000 5481.0 !\AUTHOR: !\REF: C6H12-2+CH3<=>C6H112-6+CH4 4.520E-01 3.6000 7154.0 !\AUTHOR: !\REF: C6H12-2+CH3O<=>C6H111-3+CH3OH 9.000E+01 3.0000 11990.0 !\AUTHOR: !\REF: C6H12-2+CH3O<=>C6H112-4+CH3OH 4.000E+01 2.9000 8609.0 !\AUTHOR: !\REF: C6H12-2+CH3O<=>C6H112-5+CH3OH 1.450E+11 0.0000 4571.0 !\AUTHOR: !\REF: C6H12-2+CH3O<=>C6H112-6+CH3OH 2.170E+11 0.0000 6458.0 !\AUTHOR: !\REF: C6H12-2+CH3O2<=>C6H111-3+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C6H12-2+CH3O2<=>C6H112-4+CH3O2H 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C6H12-2+CH3O2<=>C6H112-5+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C6H12-2+CH3O2<=>C6H112-6+CH3O2H 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C6H12-3+H<=>C6H112-4+H2 3.380E+05 2.4000 207.0 !\AUTHOR: !\REF: C6H12-3+H<=>C6H113-1+H2 6.650E+05 2.5000 6756.0 !\AUTHOR: !\REF: C6H12-3+O<=>C6H112-4+OH 6.600E+05 2.4000 1210.0 !\AUTHOR: !\REF: C6H12-3+O<=>C6H113-1+OH 9.800E+05 2.4000 4750.0 !\AUTHOR: !\REF: C6H12-3+OH<=>C6H112-4+H2O 2.760E+04 2.6000 -1919.0 !\AUTHOR: !\REF: C6H12-3+OH<=>C6H113-1+H2O 5.270E+09 1.0000 1586.0 !\AUTHOR: !\REF: C6H12-3+O2<=>C6H112-4+HO2 2.200E+12 0.0000 37220.0 !\AUTHOR: !\REF: C6H12-3+O2<=>C6H113-1+HO2 3.000E+13 0.0000 52290.0 !\AUTHOR: !\REF: C6H12-3+HO2<=>C6H112-4+H2O2 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C6H12-3+HO2<=>C6H113-1+H2O2 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C6H12-3+CH3<=>C6H112-4+CH4 3.690E+00 3.3000 4002.0 !\AUTHOR: !\REF: C6H12-3+CH3<=>C6H113-1+CH4 4.520E-01 3.6000 7154.0 !\AUTHOR: !\REF: C6H12-3+CH3O<=>C6H112-4+CH3OH 4.000E+01 2.9000 8609.0 !\AUTHOR: !\REF: C6H12-3+CH3O<=>C6H113-1+CH3OH 2.170E+11 0.0000 6458.0 !\AUTHOR: !\REF: C6H12-3+CH3O2<=>C6H112-4+CH3O2H 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C6H12-3+CH3O2<=>C6H113-1+CH3O2H 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \7. E_H_ADDITION \A \N \EA !REF: !______________________________________________________________________________ C6H12-1+H<=>C6H13-1 1.200E+09 1.3000 1049.2 !\AUTHOR: !\REF: C6H12-1+H<=>C6H13-2 6.610E+08 1.4000 -677.6 !\AUTHOR: !\REF: C6H12-2+H<=>C6H13-2 3.890E+08 1.6000 579.9 !\AUTHOR: !\REF: C6H12-2+H<=>C6H13-3 3.890E+08 1.6000 579.9 !\AUTHOR: !\REF: C6H12-3+H<=>C6H13-3 7.780E+08 1.6000 579.9 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \7A. E_WADDINGTON \A \N \EA !REF:ANALOGY TO PENTENES !______________________________________________________________________________ C6H12-1+OH<=>C6H12OH-1J2 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C6H12-1+OH<=>C6H12OH-2J1 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C6H12-2+OH<=>C6H12OH-2J3 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C6H12-2+OH<=>C6H12OH-3J2 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C6H12-3+OH<=>C6H12OH-3J4 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C6H12OH-1J2+O2<=>C6H12OH-1O2-2 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12OH-2J1+O2<=>C6H12OH-2O2-1 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12OH-2J3+O2<=>C6H12OH-2O2-3 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12OH-3J2+O2<=>C6H12OH-3O2-2 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12OH-3J4+O2<=>C6H12OH-3O2-4 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C6H12OH-1O2-2=>CH2O+PC4H9CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: C6H12OH-2O2-1=>CH2O+PC4H9CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: C6H12OH-2O2-3=>CH3CHO+NC3H7CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: C6H12OH-3O2-2=>CH3CHO+NC3H7CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: C6H12OH-3O2-4=>C2H5CHO+C2H5CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \8. ER_DECOMPOSITION \A \N \EA !REF:ANALOGY TO PENTENES !______________________________________________________________________________ C4H6+C2H5<=>C6H111-3 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C3H6+C3H5-A<=>C6H111-5 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C4H71-4+C2H4<=>C6H111-6 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C5H81-3+CH3<=>C6H112-4 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C4H71-3+C2H4<=>C6H112-6 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \8A. ER+HO2=ERO+OH \A \N \EA !REF:ANALOGY TO PENTENES !______________________________________________________________________________ C6H11-1D3O+OH<=>C6H111-3+HO2 6.090E+15 -1.1000 15720.0 !\AUTHOR: !\REF: C6H11-1D4O+OH<=>C6H111-4+HO2 6.090E+15 -1.1000 15720.0 !\AUTHOR: !\REF: C6H11-1D5O+OH<=>C6H111-5+HO2 6.090E+15 -1.1000 15720.0 !\AUTHOR: !\REF: C6H11-1D6O+OH<=>C6H111-6+HO2 6.090E+15 -1.1000 15720.0 !\AUTHOR: !\REF: C6H11-2D4O+OH<=>C6H112-4+HO2 7.030E+15 -1.2000 15890.0 !\AUTHOR: !\REF: C6H11-2D5O+OH<=>C6H112-5+HO2 7.030E+15 -1.2000 15890.0 !\AUTHOR: !\REF: C6H11-2D6O+OH<=>C6H112-6+HO2 7.030E+15 -1.2000 15890.0 !\AUTHOR: !\REF: C6H11-3D1O+OH<=>C6H113-1+HO2 7.030E+15 -1.2000 15890.0 !\AUTHOR: !\REF: C6H11-1D3O+CH3O<=>C6H111-3+CH3O2 5.950E+17 -1.6000 20480.0 !\AUTHOR: !\REF: C6H11-1D4O+CH3O<=>C6H111-4+CH3O2 5.950E+17 -1.6000 20480.0 !\AUTHOR: !\REF: C6H11-1D5O+CH3O<=>C6H111-5+CH3O2 5.950E+17 -1.6000 20480.0 !\AUTHOR: !\REF: C6H11-1D6O+CH3O<=>C6H111-6+CH3O2 5.950E+17 -1.6000 20480.0 !\AUTHOR: !\REF: C6H11-2D4O+CH3O<=>C6H112-4+CH3O2 6.860E+17 -1.8000 20650.0 !\AUTHOR: !\REF: C6H11-2D5O+CH3O<=>C6H112-5+CH3O2 6.860E+17 -1.8000 20650.0 !\AUTHOR: !\REF: C6H11-2D6O+CH3O<=>C6H112-6+CH3O2 6.860E+17 -1.8000 20650.0 !\AUTHOR: !\REF: C6H11-3D1O+CH3O<=>C6H113-1+CH3O2 6.860E+17 -1.8000 20650.0 !\AUTHOR: !\REF: C6H11-1D3O+C2H5O<=>C6H111-3+C2H5O2 3.890E+14 -0.7000 18330.0 !\AUTHOR: !\REF: C6H11-2D1O+C2H5O<=>C6H111-3+C2H5O2 3.890E+14 -0.7000 18330.0 !\AUTHOR: !\REF: C6H11-1D4O+C2H5O<=>C6H111-4+C2H5O2 3.890E+14 -0.7000 18330.0 !\AUTHOR: !\REF: C6H11-1D5O+C2H5O<=>C6H111-5+C2H5O2 3.890E+14 -0.7000 18330.0 !\AUTHOR: !\REF: C6H11-1D6O+C2H5O<=>C6H111-6+C2H5O2 3.890E+14 -0.7000 18330.0 !\AUTHOR: !\REF: C6H11-2D4O+C2H5O<=>C6H112-4+C2H5O2 4.490E+14 -0.9000 18490.0 !\AUTHOR: !\REF: C6H11-3D2O+C2H5O<=>C6H112-4+C2H5O2 4.490E+14 -0.9000 18490.0 !\AUTHOR: !\REF: C6H11-2D5O+C2H5O<=>C6H112-5+C2H5O2 4.490E+14 -0.9000 18490.0 !\AUTHOR: !\REF: C6H11-2D6O+C2H5O<=>C6H112-6+C2H5O2 4.490E+14 -0.9000 18490.0 !\AUTHOR: !\REF: C6H11-3D1O+C2H5O<=>C6H113-1+C2H5O2 4.490E+14 -0.9000 18490.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \8B. ERO_DECOMPOSITION \A \N \EA !REF:ESTIMATED !______________________________________________________________________________ C6H11-1D3O<=>C2H3CHO+NC3H7 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H11-1D4O<=>C2H5CHO+C3H5-A 3.130E+19 -1.9000 10670.0 !\AUTHOR: !\REF: C6H11-1D5O<=>CH3CHO+C4H71-4 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H11-1D6O<=>CH2O+C5H91-5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H11-2D4O<=>SC3H5CHO+C2H5 3.130E+19 -1.9000 10670.0 !\AUTHOR: !\REF: C6H11-2D5O<=>CH3CHO+C4H71-3 3.130E+19 -1.9000 10670.0 !\AUTHOR: !\REF: C6H11-2D6O<=>CH2O+C5H92-5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C6H11-3D1O<=>CH2O+C5H91-3 5.980E+15 -1.1000 9941.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \C6H12-1\C6H12-2\C6H12-3 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \NC5H11CHO !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \2. F_H_ABSTRACTION \A \N \EA !______________________________________________________________________________ NC5H11CHO+O2<=>NC5H11CO+HO2 3.010E+013 0.000 39150.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC5H11CHO+O<=>NC5H11CO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC5H11CHO+H<=>NC5H11CO+H2 1.310E+005 2.580 1220.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC5H11CHO+OH<=>NC5H11CO+H2O 3.370E+012 0.000 -619.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC5H11CHO+HO2<=>NC5H11CO+H2O2 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC5H11CHO+CH3<=>NC5H11CO+CH4 7.080E-004 4.580 1966.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC5H11CHO+CH3O2<=>NC5H11CO+CH3O2H 3.010E+012 0.000 11920.0 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC5H11CHO+OH<=>NC5H10CHO-1+H2O 5.520E+02 3.1200 -1176.0 !\AUTHOR: !\REF: NC5H11CHO+OH<=>NC5H10CHO-2+H2O 4.680E+07 1.6100 -35.0 !\AUTHOR: !\REF: NC5H11CHO+OH<=>NC5H10CHO-3+H2O 4.680E+07 1.6100 -35.0 !\AUTHOR: !\REF: NC5H11CHO+OH<=>NC5H10CHO-4+H2O 4.680E+07 1.6100 -35.0 !\AUTHOR: !\REF: NC5H11CHO+OH<=>NC5H10CHO-5+H2O 4.680E+07 1.6100 -35.0 !\AUTHOR: !\REF: NC5H11CHO+HO2<=>NC5H10CHO-1+H2O2 3.440E+12 0.0500 17880.0 !\AUTHOR: !\REF: NC5H11CHO+HO2<=>NC5H10CHO-2+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: NC5H11CHO+HO2<=>NC5H10CHO-3+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: NC5H11CHO+HO2<=>NC5H10CHO-4+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: NC5H11CHO+HO2<=>NC5H10CHO-5+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: NC5H11CHO+CH3O2<=>NC5H10CHO-1+CH3O2H 3.440E+12 0.0500 17880.0 !\AUTHOR: !\REF: NC5H11CHO+CH3O2<=>NC5H10CHO-2+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: NC5H11CHO+CH3O2<=>NC5H10CHO-3+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: NC5H11CHO+CH3O2<=>NC5H10CHO-4+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: NC5H11CHO+CH3O2<=>NC5H10CHO-5+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: NC5H11CO<=>C5H11-1+CO 1.000E+11 0.0000 9600.0 !\AUTHOR: !\REF: C2H3CHO+NC3H7<=>NC5H10CHO-1 1.230E+11 0.0000 7800.0 !\AUTHOR: !\REF: HCO+C5H10-1<=>NC5H10CHO-2 1.000E+11 0.0000 6000.0 !\AUTHOR: !\REF: NC5H10CHO-3<=>CH2CHO+C4H8-1 7.400E+11 0.0000 21970.0 !\AUTHOR: !\REF: NC5H10CHO-4<=>CH2CH2CHO+C3H6 7.400E+11 0.0000 21970.0 !\AUTHOR: !\REF: NC5H10CHO-5<=>C3H6CHO-1+C2H4 7.400E+11 0.0000 21970.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \NC5H11CHO !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C6H10D13\C6H10D24 !------------------------------------------------------------------------------ C6H111-3+O2<=>C6H10D13+HO2 2.000E+12 0.0000 5000.0 !\AUTHOR: !\REF: C6H112-4+O2<=>C6H10D24+HO2 2.000E+12 0.0000 5000.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \C6H10D13\C6H10D24 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C6H10-15 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C6H101-5<=>C3H5-A+C3H5-A 4.900E+022 -2.060 63355.5 !\AUTHOR: !\REF: PLOG/ 1.0000 5.070E+047 -9.700 72680.0/ PLOG/ 4.0000 4.220E+039 -7.300 69390.0/ PLOG/ 10.0000 2.120E+035 -6.000 67620.0/ !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C6H101-5+H<=>C6H9-A+H2 6.752E+005 2.360 207.0 !\AUTHOR: !\REF: C6H101-5+O2<=>C6H9-A+HO2 4.000E+014 0.000 38890.0 !\AUTHOR: !\REF: C6H101-5+O<=>C6H9-A+OH 1.320E+006 2.430 1210.0 !\AUTHOR: !\REF: C6H101-5+OH<=>C6H9-A+H2O 5.528E+004 2.640 -1919.0 !\AUTHOR: !\REF: C6H101-5+CH3<=>C6H9-A+CH4 7.380E+000 3.310 4002.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C4H6+C2H3<=>C6H9-A 8.800E+005 2.500 6130.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !______________________________________________________________________________ C6H101-5+H=>C3H4-A+C3H5-A+H2 1.000E+012 0.000 0.0 !\AUTHOR: !\REF: C6H101-5+H<=>C3H5-A+C3H6 1.000E+013 0.000 0.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \C6H10-15 !------------------------------------------------------------------------------ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \C6 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C7 !\MODSUBMECHS: \NC7H16 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \NC7H16 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \1. F_UNIMOLECULAR_DECOMPOSITION \A \N \EA !REF: CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME (2013) !______________________________________________________________________________ NC7H16<=>C6H13-1+CH3 5.73E+35 -5.68 96525. PLOG / 1.000E-002 3.21E+84 -20.20 120586. / !\AUTHOR: !\REF: PLOG / 1.000E-001 1.98E+69 -15.58 114157. / !\AUTHOR: !\REF: PLOG / 1.000E+000 5.48E+51 -10.36 105321. / !\AUTHOR: !\REF: PLOG / 2.000E+000 3.58E+46 -8.84 102532. / !\AUTHOR: !\REF: PLOG / 5.000E+000 1.36E+40 -6.96 98990. / !\AUTHOR: !\REF: PLOG / 1.000E+001 5.73E+35 -5.68 96525. / !\AUTHOR: !\REF: PLOG / 2.000E+001 8.09E+31 -4.56 94324. / !\AUTHOR: !\REF: PLOG / 5.000E+001 5.41E+27 -3.35 91903. / !\AUTHOR: !\REF: NC7H16<=>C5H11-1+C2H5 2.11E+28 -3.39 91711. PLOG / 1.000E-002 5.31E+77 -18.03 116934. / !\AUTHOR: !\REF: PLOG / 1.000E-001 2.48E+61 -13.11 109490. / !\AUTHOR: !\REF: PLOG / 1.000E+000 4.62E+43 -7.87 100282. / !\AUTHOR: !\REF: PLOG / 2.000E+000 4.04E+38 -6.39 97509. / !\AUTHOR: !\REF: PLOG / 5.000E+000 2.82E+32 -4.59 94062. / !\AUTHOR: !\REF: PLOG / 1.000E+001 2.11E+28 -3.39 91711. / !\AUTHOR: !\REF: PLOG / 2.000E+001 5.56E+24 -2.35 89645. / !\AUTHOR: !\REF: PLOG / 5.000E+001 8.45E+20 -1.24 87414. / !\AUTHOR: !\REF: NC7H16<=>PC4H9+NC3H7 1.04E+39 -6.31 95823. PLOG / 1.000E-002 8.03E+87 -20.87 120084. / !\AUTHOR: !\REF: PLOG / 1.000E-001 3.26E+72 -16.19 113496. / !\AUTHOR: !\REF: PLOG / 1.000E+000 8.14E+54 -10.97 104592. / !\AUTHOR: !\REF: PLOG / 2.000E+000 5.51E+49 -9.45 101803. / !\AUTHOR: !\REF: PLOG / 5.000E+000 2.27E+43 -7.58 98272. / !\AUTHOR: !\REF: PLOG / 1.000E+001 1.04E+39 -6.31 95823. / !\AUTHOR: !\REF: PLOG / 2.000E+001 1.60E+35 -5.20 93640. / !\AUTHOR: !\REF: PLOG / 5.000E+001 1.21E+31 -4.01 91246. / !\AUTHOR: !\REF: NC7H16<=>C7H15-1+H 5.41E+114 -29.17 154079. PLOG / 1.000E-002 7.75E+101 -26.74 136707. / !\AUTHOR: !\REF: PLOG / 1.000E-001 1.58E+109 -28.45 142837. / !\AUTHOR: !\REF: PLOG / 1.000E+000 2.70E+116 -30.07 150954. / !\AUTHOR: !\REF: PLOG / 2.000E+000 1.34E+117 -30.14 152681. / !\AUTHOR: !\REF: PLOG / 5.000E+000 2.87E+116 -29.78 153956. / !\AUTHOR: !\REF: PLOG / 1.000E+001 5.41E+114 -29.17 154079. / !\AUTHOR: !\REF: PLOG / 2.000E+001 1.18E+112 -28.31 153502. / !\AUTHOR: !\REF: PLOG / 5.000E+001 2.96E+107 -26.88 151838. / !\AUTHOR: !\REF: NC7H16<=>C7H15-2+H 6.16E+114 -29.08 151369. PLOG / 1.000E-002 1.12E+104 -27.26 134548. / !\AUTHOR: !\REF: PLOG / 1.000E-001 1.21E+112 -29.16 141621. / !\AUTHOR: !\REF: PLOG / 1.000E+000 1.82E+118 -30.48 149382. / !\AUTHOR: !\REF: PLOG / 2.000E+000 2.58E+118 -30.39 150791. / !\AUTHOR: !\REF: PLOG / 5.000E+000 1.04E+117 -29.83 151596. / !\AUTHOR: !\REF: PLOG / 1.000E+001 6.16E+114 -29.08 151369. / !\AUTHOR: !\REF: PLOG / 2.000E+001 5.15E+111 -28.11 150481. / !\AUTHOR: !\REF: PLOG / 5.000E+001 5.42E+106 -26.58 148505. / !\AUTHOR: !\REF: NC7H16<=>C7H15-3+H 6.16E+114 -29.08 151369. PLOG / 1.000E-002 1.12E+104 -27.26 134548. / !\AUTHOR: !\REF: PLOG / 1.000E-001 1.21E+112 -29.16 141621. / !\AUTHOR: !\REF: PLOG / 1.000E+000 1.82E+118 -30.48 149382. / !\AUTHOR: !\REF: PLOG / 2.000E+000 2.58E+118 -30.39 150791. / !\AUTHOR: !\REF: PLOG / 5.000E+000 1.04E+117 -29.83 151596. / !\AUTHOR: !\REF: PLOG / 1.000E+001 6.16E+114 -29.08 151369. / !\AUTHOR: !\REF: PLOG / 2.000E+001 5.15E+111 -28.11 150481. / !\AUTHOR: !\REF: PLOG / 5.000E+001 5.42E+106 -26.58 148505. / !\AUTHOR: !\REF: NC7H16<=>C7H15-4+H 3.08E+114 -29.08 151369. PLOG / 1.000E-002 5.59E+103 -27.26 134548. / !\AUTHOR: !\REF: PLOG / 1.000E-001 6.06E+111 -29.16 141621. / !\AUTHOR: !\REF: PLOG / 1.000E+000 9.11E+117 -30.48 149382. / !\AUTHOR: !\REF: PLOG / 2.000E+000 1.29E+118 -30.39 150791. / !\AUTHOR: !\REF: PLOG / 5.000E+000 5.18E+116 -29.83 151596. / !\AUTHOR: !\REF: PLOG / 1.000E+001 3.08E+114 -29.08 151369. / !\AUTHOR: !\REF: PLOG / 2.000E+001 2.57E+111 -28.11 150481. / !\AUTHOR: !\REF: PLOG / 5.000E+001 2.71E+106 -26.58 148505. / !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \2. F_H_ABSTRACTION \A \N \EA !REF: H. J. Curran, et al., Combust. Flame, 114, (1998) 149-177. !______________________________________________________________________________ NC7H16+H<=>C7H15-1+H2 3.490E+05 2.7000 6450.0 !\AUTHOR: !\REF: NC7H16+H<=>C7H15-2+H2 2.600E+06 2.4000 4471.0 !\AUTHOR: !\REF: NC7H16+H<=>C7H15-3+H2 2.600E+06 2.4000 4471.0 !\AUTHOR: !\REF: NC7H16+H<=>C7H15-4+H2 1.300E+06 2.4000 4471.0 !\AUTHOR: !\REF: NC7H16+O<=>C7H15-1+OH 1.130E+14 0.0000 7850.0 !\AUTHOR: !\REF: NC7H16+O<=>C7H15-2+OH 5.620E+13 0.0000 5200.0 !\AUTHOR: !\REF: NC7H16+O<=>C7H15-3+OH 5.620E+13 0.0000 5200.0 !\AUTHOR: !\REF: NC7H16+O<=>C7H15-4+OH 2.810E+13 0.0000 5200.0 !\AUTHOR: !\REF: NC7H16+OH<=>C7H15-1+H2O 2.731E+07 1.8130 868.4 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 NC7H16+OH<=>C7H15-2+H2O 1.410E+10 0.9350 504.7 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 NC7H16+OH<=>C7H15-3+H2O 1.144E+07 1.8110 -1015.5 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 NC7H16+OH<=>C7H15-4+H2O 5.617E+11 0.3200 846.5 !\AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 NC7H16+O2<=>C7H15-1+HO2 4.200E+13 0.0000 52800.0 !\AUTHOR: !\REF: NC7H16+O2<=>C7H15-2+HO2 2.800E+13 0.0000 50160.0 !\AUTHOR: !\REF: NC7H16+O2<=>C7H15-3+HO2 2.800E+13 0.0000 50160.0 !\AUTHOR: !\REF: NC7H16+O2<=>C7H15-4+HO2 1.400E+13 0.0000 50160.0 !\AUTHOR: !\REF: NC7H16+HO2<=>C7H15-1+H2O2 4.080E+01 3.6000 17160.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 NC7H16+HO2<=>C7H15-2+H2O2 1.260E+02 3.4000 13720.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 NC7H16+HO2<=>C7H15-3+H2O2 1.260E+02 3.4000 13720.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 NC7H16+HO2<=>C7H15-4+H2O2 6.320E+01 3.4000 13720.0 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 NC7H16+CH3<=>C7H15-1+CH4 9.040E-01 3.6000 7154.0 !\AUTHOR: !\REF: NC7H16+CH3<=>C7H15-2+CH4 1.680E+05 2.1000 7574.0 !\AUTHOR: !\REF: NC7H16+CH3<=>C7H15-3+CH4 1.680E+05 2.1000 7574.0 !\AUTHOR: !\REF: NC7H16+CH3<=>C7H15-4+CH4 8.400E+04 2.1000 7574.0 !\AUTHOR: !\REF: NC7H16+CH3O<=>C7H15-1+CH3OH 3.160E+11 0.0000 7000.0 !\AUTHOR: !\REF: NC7H16+CH3O<=>C7H15-2+CH3OH 2.190E+11 0.0000 5000.0 !\AUTHOR: !\REF: NC7H16+CH3O<=>C7H15-3+CH3OH 2.190E+11 0.0000 5000.0 !\AUTHOR: !\REF: NC7H16+CH3O<=>C7H15-4+CH3OH 1.095E+11 0.0000 5000.0 !\AUTHOR: !\REF: NC7H16+CH3O2<=>C7H15-1+CH3O2H 1.390E+00 4.0000 18280.0 !\AUTHOR: !\REF: NC7H16+CH3O2<=>C7H15-2+CH3O2H 2.040E+01 3.6000 14810.0 !\AUTHOR: !\REF: NC7H16+CH3O2<=>C7H15-3+CH3O2H 2.040E+01 3.6000 14810.0 !\AUTHOR: !\REF: NC7H16+CH3O2<=>C7H15-4+CH3O2H 1.020E+01 3.6000 14810.0 !\AUTHOR: !\REF: NC7H16+O2CHO<=>C7H15-1+HO2CHO 1.390E+00 4.0000 18280.0 !\AUTHOR: !\REF: NC7H16+O2CHO<=>C7H15-2+HO2CHO 2.040E+01 3.6000 14810.0 !\AUTHOR: !\REF: NC7H16+O2CHO<=>C7H15-3+HO2CHO 2.040E+01 3.6000 14810.0 !\AUTHOR: !\REF: NC7H16+O2CHO<=>C7H15-4+HO2CHO 1.020E+01 3.6000 14810.0 !\AUTHOR: !\REF: NC7H16+C2H3<=>C7H15-1+C2H4 1.000E+12 0.0000 18000.0 !\AUTHOR: !\REF: NC7H16+C2H3<=>C7H15-2+C2H4 8.000E+11 0.0000 16800.0 !\AUTHOR: !\REF: NC7H16+C2H3<=>C7H15-3+C2H4 8.000E+11 0.0000 16800.0 !\AUTHOR: !\REF: NC7H16+C2H3<=>C7H15-4+C2H4 4.000E+11 0.0000 16800.0 !\AUTHOR: !\REF: NC7H16+C2H5<=>C7H15-1+C2H6 1.000E+11 0.0000 13400.0 !\AUTHOR: !\REF: NC7H16+C2H5<=>C7H15-2+C2H6 1.000E+11 0.0000 10400.0 !\AUTHOR: !\REF: NC7H16+C2H5<=>C7H15-3+C2H6 1.000E+11 0.0000 10400.0 !\AUTHOR: !\REF: NC7H16+C2H5<=>C7H15-4+C2H6 5.000E+10 0.0000 10400.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \3. R_DECOMPOSITION \A \N \EA !REF: W. Tsang, et al., "Soot precursor from real fuels: the unimolecular reaction of fuel radicals", 2009, ISBN: 978-3-86644-441-6 !______________________________________________________________________________ C7H15-1(+M)<=>C2H4+C5H11-1(+M) 7.94E+11 0.33 27210.0 !\AUTHOR: !\REF: LOW / 2.80E-44 18.729 -602.5 / TROE / -14.66 219.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15-2(+M)<=>PC4H9+C3H6(+M) 5.01E+11 0.56 28092.2 !\AUTHOR: !\REF: LOW / 8.90E-39 16.934 -602.5 / TROE / -25.27 223.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15-3(+M)<=>NC3H7+C4H8-1(+M) 2.95E+12 0.31 28257.1 !\AUTHOR: !\REF: LOW / 2.00E-38 16.814 -602.4 / TROE / -20.96 221.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15-3(+M)<=>C6H12-1+CH3(+M) 1.10E+11 0.75 29401.6 !\AUTHOR: !\REF: LOW / 1.06E-42 18.004 -602.4 / TROE / -20.94 217.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15-4(+M)<=>C2H5+C5H10-1(+M) 5.89E+12 0.31 28257.1 !\AUTHOR: !\REF: LOW / 2.10E-38 16.897 -602.5 / TROE / -27.54 224.0 28.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ !______________________________________________________________________________ !\REACTIONCLASS: \4. R+O2=E+HO2 \A \N \EA !REF: J. D. DESAIN, ET AL., J. PHYS. CHEM. A, 107, 2003, 4415-4427 !______________________________________________________________________________ C7H15-1+O2<=>C7H14-1+HO2 8.370E-01 3.6000 11960.0 C7H15-2+O2<=>C7H14-1+HO2 5.350E-01 3.7000 9322.0 C7H15-2+O2<=>C7H14-2+HO2 1.070E+00 3.7000 9322.0 C7H15-3+O2<=>C7H14-2+HO2 1.070E+00 3.7000 9322.0 C7H15-3+O2<=>C7H14-3+HO2 1.070E+00 3.7000 9322.0 C7H15-4+O2<=>C7H14-3+HO2 2.140E+00 3.7000 9322.0 !______________________________________________________________________________ !\REACTIONCLASS: \5. R_ISOMERIZATION \A \N \EA !REF: H. J. Curran, et al., Combust. Flame, 114, (1998) 149-177. !______________________________________________________________________________ C7H15-1<=>C7H15-3 1.386E+09 0.9800 33760.0 !\AUTHOR: !\REF: C7H15-1<=>C7H15-4 2.541E+09 0.3500 19760.0 !\AUTHOR: !\REF: C7H15-2<=>C7H15-3 9.587E+08 1.3900 39700.0 !\AUTHOR: !\REF: C7H15-1<=>C7H15-2 5.478E+08 1.6200 38760.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \10. R+O2=RO2 \A \N \EA !REF: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !______________________________________________________________________________ C7H15-1+O2<=>C7H15-1O2 6.863E+16 -1.6270 198.7 !\AUTHOR: !\REF: C7H15-2+O2<=>C7H15-2O2 3.486E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H15-3+O2<=>C7H15-3O2 3.486E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H15-4+O2<=>C7H15-4O2 3.486E+14 -0.8160 -536.5 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \11. R+R'O2=RO+R'O \A \N \EA !REF:ESTIMATED !______________________________________________________________________________ C7H15-1+HO2<=>C7H15-1O+OH 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-2+HO2<=>C7H15-2O+OH 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-3+HO2<=>C7H15-3O+OH 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-4+HO2<=>C7H15-4O+OH 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-1+CH3O2<=>C7H15-1O+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-2+CH3O2<=>C7H15-2O+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-3+CH3O2<=>C7H15-3O+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-4+CH3O2<=>C7H15-4O+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-1+C7H15-1O2<=>C7H15-1O+C7H15-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-1+C7H15-2O2<=>C7H15-1O+C7H15-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-1+C7H15-3O2<=>C7H15-1O+C7H15-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-1+C7H15-4O2<=>C7H15-1O+C7H15-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-2+C7H15-1O2<=>C7H15-2O+C7H15-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-2+C7H15-2O2<=>C7H15-2O+C7H15-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-2+C7H15-3O2<=>C7H15-2O+C7H15-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-2+C7H15-4O2<=>C7H15-2O+C7H15-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-3+C7H15-1O2<=>C7H15-3O+C7H15-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-3+C7H15-2O2<=>C7H15-3O+C7H15-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-3+C7H15-3O2<=>C7H15-3O+C7H15-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-3+C7H15-4O2<=>C7H15-3O+C7H15-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-4+C7H15-1O2<=>C7H15-4O+C7H15-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-4+C7H15-2O2<=>C7H15-4O+C7H15-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-4+C7H15-3O2<=>C7H15-4O+C7H15-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-4+C7H15-4O2<=>C7H15-4O+C7H15-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-1O2+CH3<=>C7H15-1O+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-2O2+CH3<=>C7H15-2O+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-3O2+CH3<=>C7H15-3O+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-4O2+CH3<=>C7H15-4O+CH3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-1O2+C2H5<=>C7H15-1O+C2H5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-2O2+C2H5<=>C7H15-2O+C2H5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-3O2+C2H5<=>C7H15-3O+C2H5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H15-4O2+C2H5<=>C7H15-4O+C2H5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \12. RO2=QOOH \A \N \EA !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !______________________________________________________________________________ C7H15-1O2<=>C7H14OOH1-2 4.009E+08 1.1000 30100.0 !\AUTHOR: !\REF: C7H15-1O2<=>C7H14OOH1-3 1.360E+07 1.3000 18200.0 !\AUTHOR: !\REF: C7H15-1O2<=>C7H14OOH1-4 3.718E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H15-1O2<=>C7H14OOH1-5 2.600E+06 1.0000 18200.0 !\AUTHOR: !\REF: C7H15-2O2<=>C7H14OOH2-1 2.110E+11 0.2000 34200.0 !\AUTHOR: !\REF: C7H15-2O2<=>C7H14OOH2-3 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H15-2O2<=>C7H14OOH2-4 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H15-2O2<=>C7H14OOH2-5 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H15-2O2<=>C7H14OOH2-6 1.300E+06 1.0000 18200.0 !\AUTHOR: !\REF: C7H15-3O2<=>C7H14OOH3-1 1.439E+07 1.4000 20800.0 !\AUTHOR: !\REF: C7H15-3O2<=>C7H14OOH3-2 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H15-3O2<=>C7H14OOH3-4 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H15-3O2<=>C7H14OOH3-5 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H15-3O2<=>C7H14OOH3-6 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H15-3O2<=>C7H14OOH3-7 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: C7H15-4O2<=>C7H14OOH4-1 1.233E+06 1.5000 20000.0 !\AUTHOR: !\REF: C7H15-4O2<=>C7H14OOH4-2 1.407E+11 0.2000 18500.0 !\AUTHOR: !\REF: C7H15-4O2<=>C7H14OOH4-3 3.432E+09 0.9000 29500.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \12A.RO2=E+HO2 \A \N \EA !REF: BASED ON:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 !______________________________________________________________________________ C7H15-1O2<=>C7H14-1+HO2 3.870E+07 1.5800 28500.0 !\AUTHOR: !\REF: C7H15-2O2<=>C7H14-1+HO2 3.605E+09 1.1300 30100.0 !\AUTHOR: !\REF: C7H15-2O2<=>C7H14-2+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H15-3O2<=>C7H14-2+HO2 5.140E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H15-3O2<=>C7H14-3+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H15-4O2<=>C7H14-3+HO2 1.080E+11 0.7300 29883.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \13. RO2+HO2=ROOH+O2 \A \N \EA !REF: ANOLOGY TO N-HEXANE !______________________________________________________________________________ C7H15OOH-1+O2<=>C7H15-1O2+HO2 3.750E+13 -0.8000 33620.0 !\AUTHOR: !\REF: C7H15OOH-2+O2<=>C7H15-2O2+HO2 4.380E+13 -0.8000 33640.0 !\AUTHOR: !\REF: C7H15OOH-3+O2<=>C7H15-3O2+HO2 4.380E+13 -0.8000 33640.0 !\AUTHOR: !\REF: C7H15OOH-4+O2<=>C7H15-4O2+HO2 4.380E+13 -0.8000 33640.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \14. RO2+H2O2=ROOH+HO2 \A \N \EA !REF: ANOLOGY TO N-HEXANE !______________________________________________________________________________ C7H15OOH-1+HO2<=>C7H15-1O2+H2O2 2.400E+12 0.0000 10000.0 !\AUTHOR: !\REF: C7H15OOH-2+HO2<=>C7H15-2O2+H2O2 2.400E+12 0.0000 10000.0 !\AUTHOR: !\REF: C7H15OOH-3+HO2<=>C7H15-3O2+H2O2 2.400E+12 0.0000 10000.0 !\AUTHOR: !\REF: C7H15OOH-4+HO2<=>C7H15-4O2+H2O2 2.400E+12 0.0000 10000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \14A. RO2+F=ROOH+R' \A \N \EA !REF: ANOLOGY TO N-HEXANE !______________________________________________________________________________ C7H15-1O2+NC7H16<=>C7H15OOH-1+C7H15-1 1.210E+13 0.0000 20430.0 !\AUTHOR: !\REF: C7H15-1O2+NC7H16<=>C7H15OOH-1+C7H15-2 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-1O2+NC7H16<=>C7H15OOH-1+C7H15-3 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-1O2+NC7H16<=>C7H15OOH-1+C7H15-4 4.030E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-2O2+NC7H16<=>C7H15OOH-2+C7H15-1 1.210E+13 0.0000 20430.0 !\AUTHOR: !\REF: C7H15-2O2+NC7H16<=>C7H15OOH-2+C7H15-2 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-2O2+NC7H16<=>C7H15OOH-2+C7H15-3 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-2O2+NC7H16<=>C7H15OOH-2+C7H15-4 4.030E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-3O2+NC7H16<=>C7H15OOH-3+C7H15-1 1.210E+13 0.0000 20430.0 !\AUTHOR: !\REF: C7H15-3O2+NC7H16<=>C7H15OOH-3+C7H15-2 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-3O2+NC7H16<=>C7H15OOH-3+C7H15-3 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-3O2+NC7H16<=>C7H15OOH-3+C7H15-4 4.030E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-4O2+NC7H16<=>C7H15OOH-4+C7H15-1 1.210E+13 0.0000 20430.0 !\AUTHOR: !\REF: C7H15-4O2+NC7H16<=>C7H15OOH-4+C7H15-2 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-4O2+NC7H16<=>C7H15OOH-4+C7H15-3 8.060E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H15-4O2+NC7H16<=>C7H15OOH-4+C7H15-4 4.030E+12 0.0000 17700.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \15. RO2+CH3O2=RO+CH3O+O2 \A \N \EA !REF: ANOLOGY TO N-HEXANE !______________________________________________________________________________ C7H15-1O2+CH3O2=>C7H15-1O+CH3O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-2O2+CH3O2=>C7H15-2O+CH3O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-3O2+CH3O2=>C7H15-3O+CH3O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-4O2+CH3O2=>C7H15-4O+CH3O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \16. RO2+R'O2=RO+R'O+O2 \A \N \EA !REF: ANOLOGY TO N-HEXANE !______________________________________________________________________________ C7H15-1O2+C7H15-1O2=>C7H15-1O+C7H15-1O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-1O2+C7H15-2O2=>C7H15-1O+C7H15-2O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-1O2+C7H15-3O2=>C7H15-1O+C7H15-3O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-1O2+C7H15-4O2=>C7H15-1O+C7H15-4O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-2O2+C7H15-2O2=>C7H15-2O+C7H15-2O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-2O2+C7H15-3O2=>C7H15-2O+C7H15-3O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-2O2+C7H15-4O2=>C7H15-2O+C7H15-4O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-3O2+C7H15-3O2=>C7H15-3O+C7H15-3O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-3O2+C7H15-4O2=>C7H15-3O+C7H15-4O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: C7H15-4O2+C7H15-4O2=>C7H15-4O+C7H15-4O+O2 1.400E+16 -1.6000 1860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \17. ROOH=RO+OH \A \N \EA !REF: ESTIMATED !______________________________________________________________________________ C7H15OOH-1<=>C7H15-1O+OH 1.500E+16 0.0000 42000.0 !\AUTHOR: !\REF: C7H15OOH-2<=>C7H15-2O+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C7H15OOH-3<=>C7H15-3O+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: C7H15OOH-4<=>C7H15-4O+OH 1.050E+16 0.0000 41600.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \18. RO_DECOMPOSITION \A \N \EA !REF: ESTIMATED !______________________________________________________________________________ C7H15-1O=>PC4H9+C2H4+CH2O 2.000E+13 0.0000 15000.0 !\AUTHOR: !\REF: C7H15-2O=>CH3CHO+C2H4+NC3H7 2.000E+13 0.0000 15000.0 !\AUTHOR: !\REF: C7H15-3O=>NC3H7+CH3CO+C2H5 2.000E+13 0.0000 15000.0 !\AUTHOR: !\REF: C7H15-4O=>HCO+NC3H7+NC3H7 2.000E+13 0.0000 15000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \19. QOOH=CETH+OH \A \N \EA !REF: BASED ON:S. M. VILLANO, ET AL., J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ C7H14OOH1-2<=>C7H14O1-2+OH 1.780E+12 0.0000 13376.0 !\AUTHOR: !\REF: C7H14OOH1-3<=>C7H14O1-3+OH 3.170E+11 0.0000 18292.0 !\AUTHOR: !\REF: C7H14OOH1-4<=>C7H14O1-4+OH 2.770E+10 0.0000 11501.0 !\AUTHOR: !\REF: C7H14OOH1-5<=>C7H14O1-5+OH 5.200E+09 0.0000 11137.0 !\AUTHOR: !\REF: C7H14OOH2-1<=>C7H14O1-2+OH 1.780E+12 0.0000 15034.0 !\AUTHOR: !\REF: C7H14OOH2-3<=>C7H14O2-3+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C7H14OOH2-4<=>C7H14O2-4+OH 3.170E+11 0.0000 17284.0 !\AUTHOR: !\REF: C7H14OOH2-5<=>C7H14O2-5+OH 2.770E+10 0.0000 11490.0 !\AUTHOR: !\REF: C7H14OOH2-6<=>C7H14O2-6+OH 5.200E+09 0.0000 11129.0 !\AUTHOR: !\REF: C7H14OOH3-1<=>C7H14O1-3+OH 3.170E+11 0.0000 19006.0 !\AUTHOR: !\REF: C7H14OOH3-2<=>C7H14O2-3+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C7H14OOH3-4<=>C7H14O3-4+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: C7H14OOH3-5<=>C7H14O3-5+OH 3.170E+11 0.0000 17284.0 !\AUTHOR: !\REF: C7H14OOH3-6<=>C7H14O2-5+OH 2.770E+10 0.0000 11490.0 !\AUTHOR: !\REF: C7H14OOH3-7<=>C7H14O1-5+OH 5.200E+09 0.0000 11908.0 !\AUTHOR: !\REF: C7H14OOH4-1<=>C7H14O1-4+OH 2.770E+10 0.0000 11573.0 !\AUTHOR: !\REF: C7H14OOH4-2<=>C7H14O2-4+OH 3.170E+11 0.0000 17284.0 !\AUTHOR: !\REF: C7H14OOH4-3<=>C7H14O3-4+OH 1.780E+12 0.0000 13364.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \20. QOOH=E+HO2 \A \N \EA !REF:S. M. VILLANO, ET AL., J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ C7H14OOH1-2<=>C7H14-1+HO2 5.630E+09 0.9700 15000.0 !\AUTHOR: !\REF: C7H14OOH2-1<=>C7H14-1+HO2 1.780E+12 0.2400 15700.0 !\AUTHOR: !\REF: C7H14OOH2-3<=>C7H14-2+HO2 2.650E+11 0.3800 14800.0 !\AUTHOR: !\REF: C7H14OOH3-2<=>C7H14-2+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H14OOH3-4<=>C7H14-3+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H14OOH4-3<=>C7H14-3+HO2 3.500E+11 0.3700 14900. !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \21. QOOH_DECOMPOSITION \A \N \EA !REF:S. M. VILLANO, ET AL., J. PHYS. CHEM. A 2012, 116, 5068-5089 !______________________________________________________________________________ C7H14OOH1-3=>CH2O+C6H12-1+OH 3.081E+13 0.0000 27330.6 !\AUTHOR: !\REF: C7H14OOH1-4<=>C2H4O2H+C5H10-1 1.392E+14 0.0000 28080.6 !\AUTHOR: !\REF: C7H14OOH2-4=>CH3CHO+C5H10-1+OH 3.081E+13 0.0000 24904.0 !\AUTHOR: !\REF: C7H14OOH2-5<=>C3H6OOH2-1+C4H8-1 1.392E+14 0.0000 28406.1 !\AUTHOR: !\REF: C7H14OOH3-1=>PC4H9CHO+C2H4+OH 3.081E+13 0.0000 24608.4 !\AUTHOR: !\REF: C7H14OOH3-5=>C2H5CHO+C4H8-1+OH 3.081E+13 0.0000 25136.0 !\AUTHOR: !\REF: C7H14OOH3-6<=>C4H8OOH2-1+C3H6 1.392E+14 0.0000 28415.1 !\AUTHOR: !\REF: C7H14OOH4-1<=>C5H10OOH2-1+C2H4 1.392E+14 0.0000 28105.2 !\AUTHOR: !\REF: C7H14OOH4-2=>NC3H7CHO+C3H6+OH 3.081E+13 0.0000 24774.4 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \22. QOOH+O2=O2QOOH \A \N \EA !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.5 !______________________________________________________________________________ C7H14OOH1-2+O2<=>C7H14OOH1-2O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH1-3+O2<=>C7H14OOH1-3O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH1-4+O2<=>C7H14OOH1-4O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH1-5+O2<=>C7H14OOH1-5O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH2-1+O2<=>C7H14OOH2-1O2 3.432E+16 -1.6270 198.7 !\AUTHOR: !\REF: C7H14OOH2-3+O2<=>C7H14OOH2-3O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH2-4+O2<=>C7H14OOH2-4O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH2-5+O2<=>C7H14OOH2-5O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH2-6+O2<=>C7H14OOH2-6O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH3-1+O2<=>C7H14OOH3-1O2 3.432E+16 -1.6270 198.7 !\AUTHOR: !\REF: C7H14OOH3-2+O2<=>C7H14OOH3-2O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH3-4+O2<=>C7H14OOH3-4O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH3-5+O2<=>C7H14OOH3-5O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH3-6+O2<=>C7H14OOH3-6O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH3-7+O2<=>C7H14OOH3-7O2 3.432E+16 -1.6270 198.7 !\AUTHOR: !\REF: C7H14OOH4-1+O2<=>C7H14OOH4-1O2 3.432E+16 -1.6270 198.7 !\AUTHOR: !\REF: C7H14OOH4-2+O2<=>C7H14OOH4-2O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: C7H14OOH4-3+O2<=>C7H14OOH4-3O2 1.742E+14 -0.8160 -536.5 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \23. O2QOOH=KET+OH \A \N \EA !REF: BASED ON:S. SHARMA, ET AL., J. PHYS. CHEM. A 2010, 114, 5689-5701 !______________________________________________________________________________ C7H14OOH1-2O2=>C7KET12+OH 2.441E+07 1.6000 27900.0 !\AUTHOR: !\REF: C7H14OOH1-3O2=>C7KET13+OH 1.098E+04 2.4000 19900.0 !\AUTHOR: !\REF: C7H14OOH1-4O2=>C7KET14+OH 1.256E+03 2.2000 17400.0 !\AUTHOR: !\REF: C7H14OOH1-5O2=>C7KET15+OH 1.115E+03 1.8000 16600.0 !\AUTHOR: !\REF: C7H14OOH2-1O2=>C7KET21+OH 2.763E+08 1.2000 25700.0 !\AUTHOR: !\REF: C7H14OOH2-3O2=>C7KET23+OH 1.748E+08 1.7000 26000.0 !\AUTHOR: !\REF: C7H14OOH2-4O2=>C7KET24+OH 1.754E+02 3.1000 17500.0 !\AUTHOR: !\REF: C7H14OOH2-5O2=>C7KET25+OH 2.536E+02 2.6000 16200.0 !\AUTHOR: !\REF: C7H14OOH2-6O2=>C7KET26+OH 1.995E+03 1.9000 14900.0 !\AUTHOR: !\REF: C7H14OOH3-1O2=>C7KET31+OH 5.786E+01 2.9000 17000.0 !\AUTHOR: !\REF: C7H14OOH3-2O2=>C7KET32+OH 1.748E+08 1.7000 26000.0 !\AUTHOR: !\REF: C7H14OOH3-4O2=>C7KET34+OH 1.748E+08 1.7000 26000.0 !\AUTHOR: !\REF: C7H14OOH3-5O2=>C7KET35+OH 1.754E+02 3.1000 17500.0 !\AUTHOR: !\REF: C7H14OOH3-6O2=>C7KET36+OH 2.536E+02 2.6000 16200.0 !\AUTHOR: !\REF: C7H14OOH3-7O2=>C7KET37+OH 1.995E+03 1.9000 14900.0 !\AUTHOR: !\REF: C7H14OOH4-1O2=>C7KET41+OH 3.768E+02 2.2000 15300.0 !\AUTHOR: !\REF: C7H14OOH4-2O2=>C7KET42+OH 1.754E+02 3.1000 17500.0 !\AUTHOR: !\REF: C7H14OOH4-3O2=>C7KET43+OH 1.748E+08 1.7000 26000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \23A. O2QOOH=EROOH+HO2 \A \N \EA !REF: ANALOGY TO RO2=E+HO2 !______________________________________________________________________________ C7H14OOH1-2O2<=>C7H13-2D1OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH1-3O2<=>C7H13-2D1OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH1-3O2<=>C7H13-3D1OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH1-4O2<=>C7H13-3D1OOH+HO2 1.080E+11 0.7300 29883.0 !\AUTHOR: !\REF: C7H14OOH1-4O2<=>C7H13-3D7OOH+HO2 1.080E+11 0.7300 29883.0 !\AUTHOR: !\REF: C7H14OOH1-5O2<=>C7H13-3D7OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH1-5O2<=>C7H13-2D7OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH2-3O2<=>C7H13-3D2OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH2-4O2<=>C7H13-3D2OOH+HO2 1.080E+11 0.7300 29883.0 !\AUTHOR: !\REF: C7H14OOH2-4O2<=>C7H13-3D6OOH+HO2 1.080E+11 0.7300 29883.0 !\AUTHOR: !\REF: C7H14OOH2-5O2<=>C7H13-3D6OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH2-5O2<=>C7H13-2D6OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH2-6O2<=>C7H13-2D6OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH2-6O2<=>C7H13-1D6OOH+HO2 3.605E+09 1.1300 30100.0 !\AUTHOR: !\REF: C7H14OOH3-1O2<=>C7H13-1D3OOH+HO2 3.870E+07 1.5800 28500.0 !\AUTHOR: !\REF: C7H14OOH3-2O2<=>C7H13-1D3OOH+HO2 3.605E+09 1.1300 30100.0 !\AUTHOR: !\REF: C7H14OOH3-4O2<=>C7H13-3D5OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH3-5O2<=>C7H13-3D5OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH3-5O2<=>C7H13-2D5OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH3-6O2<=>C7H13-2D5OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH3-6O2<=>C7H13-1D5OOH+HO2 3.605E+09 1.1300 30100.0 !\AUTHOR: !\REF: C7H14OOH3-7O2<=>C7H13-1D5OOH+HO2 3.870E+07 1.5800 28500.0 !\AUTHOR: !\REF: C7H14OOH4-1O2<=>C7H13-1D4OOH+HO2 3.870E+07 1.5800 28500.0 !\AUTHOR: !\REF: C7H14OOH4-2O2<=>C7H13-1D4OOH+HO2 3.605E+09 1.1300 30100.0 !\AUTHOR: !\REF: C7H14OOH4-2O2<=>C7H13-2D4OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: C7H14OOH4-3O2<=>C7H13-2D4OOH+HO2 7.710E+09 1.0100 29362.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \23B. O2QOOH=HOOPOOH \A \N \EA !REF: BASED ON:S. SHARMA, ET AL., J. PHYS. CHEM. A 2010, 114, 5689-5701 !______________________________________________________________________________ C7H14OOH1-2O2<=>C7H13Q12-3 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH1-2O2<=>C7H13Q12-4 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH1-2O2<=>C7H13Q12-5 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H14OOH1-2O2<=>C7H13Q12-6 1.300E+06 1.0000 18200.0 !\AUTHOR: !\REF: C7H14OOH1-3O2<=>C7H13Q13-2 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH1-3O2<=>C7H13Q13-4 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH1-3O2<=>C7H13Q13-5 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH1-3O2<=>C7H13Q13-6 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H14OOH1-3O2<=>C7H13Q13-7 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: C7H14OOH1-4O2<=>C7H13Q14-2 1.407E+11 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH1-4O2<=>C7H13Q14-3 3.432E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH1-4O2<=>C7H13Q14-5 3.432E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH1-4O2<=>C7H13Q14-6 1.407E+11 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH1-4O2<=>C7H13Q14-7 1.233E+06 1.5000 20000.0 !\AUTHOR: !\REF: C7H14OOH1-5O2<=>C7H13Q15-2 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H14OOH1-5O2<=>C7H13Q15-3 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH1-5O2<=>C7H13Q15-4 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH1-5O2<=>C7H13Q15-6 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH1-5O2<=>C7H13Q15-7 1.439E+07 1.4000 20800.0 !\AUTHOR: !\REF: C7H14OOH2-1O2<=>C7H13Q12-3 1.360E+07 1.3000 18200.0 !\AUTHOR: !\REF: C7H14OOH2-1O2<=>C7H13Q12-4 3.718E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H14OOH2-1O2<=>C7H13Q12-5 2.600E+06 1.0000 18200.0 !\AUTHOR: !\REF: C7H14OOH2-3O2<=>C7H13Q23-1 1.439E+07 1.4000 20800.0 !\AUTHOR: !\REF: C7H14OOH2-3O2<=>C7H13Q23-4 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH2-3O2<=>C7H13Q23-5 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH2-3O2<=>C7H13Q23-6 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H14OOH2-3O2<=>C7H13Q23-7 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: C7H14OOH2-4O2<=>C7H13Q24-1 1.233E+06 1.5000 20000.0 !\AUTHOR: !\REF: C7H14OOH2-4O2<=>C7H13Q24-3 3.432E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH2-4O2<=>C7H13Q24-5 3.432E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH2-4O2<=>C7H13Q24-6 1.407E+11 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH2-4O2<=>C7H13Q24-7 1.233E+06 1.5000 20000.0 !\AUTHOR: !\REF: C7H14OOH2-5O2<=>C7H13Q25-1 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: C7H14OOH2-5O2<=>C7H13Q25-3 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH2-5O2<=>C7H13Q25-4 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH2-5O2<=>C7H13Q25-6 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH2-5O2<=>C7H13Q25-7 1.439E+07 1.4000 20800.0 !\AUTHOR: !\REF: C7H14OOH2-6O2<=>C7H13Q26-4 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH2-6O2<=>C7H13Q26-3 8.580E+08 0.9000 29500.0 !\AUTHOR: !\REF: DUP C7H14OOH2-6O2<=>C7H13Q26-3 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: DUP C7H14OOH2-6O2<=>C7H13Q26-1 2.110E+11 0.2000 34200.0 !\AUTHOR: !\REF: C7H14OOH3-1O2<=>C7H13Q13-2 4.009E+08 1.1000 30100.0 !\AUTHOR: !\REF: C7H14OOH3-1O2<=>C7H13Q13-4 3.718E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H14OOH3-1O2<=>C7H13Q13-5 2.600E+06 1.0000 18200.0 !\AUTHOR: !\REF: C7H14OOH3-2O2<=>C7H13Q23-1 2.110E+11 0.2000 34200.0 !\AUTHOR: !\REF: C7H14OOH3-2O2<=>C7H13Q23-4 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH3-2O2<=>C7H13Q23-5 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H14OOH3-2O2<=>C7H13Q23-6 1.300E+06 1.0000 18200.0 !\AUTHOR: !\REF: C7H14OOH3-4O2<=>C7H13Q34-1 1.233E+06 1.5000 20000.0 !\AUTHOR: !\REF: C7H14OOH3-4O2<=>C7H13Q34-2 1.407E+11 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH3-4O2<=>C7H13Q34-5 3.432E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH3-4O2<=>C7H13Q34-6 1.407E+11 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH3-4O2<=>C7H13Q34-7 1.233E+06 1.5000 20000.0 !\AUTHOR: !\REF: C7H14OOH3-5O2<=>C7H13Q35-1 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: DUP C7H14OOH3-5O2<=>C7H13Q35-2 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: DUP C7H14OOH3-5O2<=>C7H13Q35-4 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH3-5O2<=>C7H13Q35-2 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: DUP C7H14OOH3-5O2<=>C7H13Q35-1 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: DUP C7H14OOH3-6O2<=>C7H13Q25-6 1.300E+06 1.0000 18200.0 !\AUTHOR: !\REF: C7H14OOH3-6O2<=>C7H13Q25-4 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH3-6O2<=>C7H13Q25-3 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH3-6O2<=>C7H13Q25-1 2.110E+11 0.2000 34200.0 !\AUTHOR: !\REF: C7H14OOH3-7O2<=>C7H13Q15-4 3.718E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H14OOH3-7O2<=>C7H13Q15-3 1.360E+07 1.3000 18200.0 !\AUTHOR: !\REF: C7H14OOH3-7O2<=>C7H13Q15-2 4.009E+08 1.1000 30100.0 !\AUTHOR: !\REF: C7H14OOH4-1O2<=>C7H13Q14-2 4.009E+08 1.1000 30100.0 !\AUTHOR: !\REF: C7H14OOH4-1O2<=>C7H13Q14-3 1.360E+07 1.3000 18200.0 !\AUTHOR: !\REF: C7H14OOH4-1O2<=>C7H13Q14-5 2.600E+06 1.0000 18200.0 !\AUTHOR: !\REF: C7H14OOH4-2O2<=>C7H13Q24-1 2.110E+11 0.2000 34200.0 !\AUTHOR: !\REF: C7H14OOH4-2O2<=>C7H13Q24-3 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH4-2O2<=>C7H13Q24-5 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H14OOH4-2O2<=>C7H13Q24-6 1.300E+06 1.0000 18200.0 !\AUTHOR: !\REF: C7H14OOH4-3O2<=>C7H13Q34-1 1.439E+07 1.4000 20800.0 !\AUTHOR: !\REF: C7H14OOH4-3O2<=>C7H13Q34-2 1.716E+09 0.9000 29500.0 !\AUTHOR: !\REF: C7H14OOH4-3O2<=>C7H13Q34-5 7.033E+10 0.2000 18500.0 !\AUTHOR: !\REF: C7H14OOH4-3O2<=>C7H13Q34-6 1.859E+06 1.2000 16600.0 !\AUTHOR: !\REF: C7H14OOH4-3O2<=>C7H13Q34-7 1.470E+05 1.5000 19900.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \23C. HOOPOOH_DECOMPOSITION \A \N \EA !REF: ANALOGY TO QOOH DECOMPOSITION !______________________________________________________________________________ C7H13Q12-3=>NC5H10CHO-1+CH2O2H+OH 3.081E+13 0.0000 55888.8 !\AUTHOR: !\REF: C7H13Q12-4=>C5H10-1+HO2CH2CHO+OH 3.081E+13 0.0000 3964.8 !\AUTHOR: !\REF: C7H13Q12-5<=>C4H8-1+C3H51-2,3OOH 1.392E+14 0.0000 26025.1 !\AUTHOR: !\REF: C7H13Q13-4=>C2H4O2H+PC4H8CHO-1+OH 1.392E+14 0.0000 47820.9 !\AUTHOR: !\REF: C7H13Q13-5=>C3KET13+C4H8-1+OH 3.081E+13 0.0000 24276.4 !\AUTHOR: !\REF: C7H13Q13-6=>C4H71-4OOH+C3H6+HO2 1.392E+14 0.0000 28415.1 !\AUTHOR: !\REF: C7H13Q14-2=>AC3H5OOH+NC3H7CHO+OH 3.081E+13 0.0000 26500.4 !\AUTHOR: !\REF: C7H13Q14-3=>C6H11-1D3OOH+CH2O+OH 3.081E+13 0.0000 28968.4 !\AUTHOR: !\REF: C7H13Q14-6=>NC4KET14+C3H6+OH 3.081E+13 0.0000 24774.4 !\AUTHOR: !\REF: C7H13Q14-7<=>C5H91-2,5OOH+C2H4 1.392E+14 0.0000 27547.1 !\AUTHOR: !\REF: C7H13Q15-2<=>AC3H5OOH+C4H8OOH2-1 1.392E+14 0.0000 31443.6 !\AUTHOR: !\REF: C7H13Q15-3=>C6H11-1D4OOH+CH2O+OH 3.081E+13 0.0000 27330.6 !\AUTHOR: !\REF: C7H13Q15-3=>C4H71-4OOH+C2H5CHO+OH 3.081E+13 0.0000 24886.9 !\AUTHOR: !\REF: C7H13Q15-4<=>C2H4O2H+C5H91-3OOH 1.392E+14 0.0000 27615.6 !\AUTHOR: !\REF: C7H13Q15-7=>NC5KET15+C2H4+OH 3.081E+13 0.0000 24062.5 !\AUTHOR: !\REF: C7H13Q23-1=>CH2CHO+PC4H9CHO+2OH 3.081E+13 0.0000 31595.2 !\AUTHOR: !\REF: C7H13Q23-4=>CH3CHO+PC4H8CHO-1+2OH 3.081E+13 0.0000 31428.9 !\AUTHOR: !\REF: C7H13Q23-5=>C3KET12+C4H8-1+OH 3.081E+13 0.0000 24032.6 !\AUTHOR: !\REF: C7H13Q23-6=>C4H71-3OOH+C3H6+HO2 1.392E+14 0.0000 28415.1 !\AUTHOR: !\REF: C7H13Q24-1=>CH2CHO+C5H10OOH2-1+OH 1.392E+14 0.0000 48655.8 !\AUTHOR: !\REF: C7H13Q24-6=>NC4KET13+C3H6+OH 3.081E+13 0.0000 24774.4 !\AUTHOR: !\REF: C7H13Q24-7<=>C5H91-2,4OOH+C2H4 1.392E+14 0.0000 27863.4 !\AUTHOR: !\REF: C7H13Q25-3=>C2H5CHO+C4H71-3OOH+OH 3.081E+13 0.0000 24865.7 !\AUTHOR: !\REF: C7H13Q25-4=>CH3CHO+C5H91-3OOH+OH 3.081E+13 0.0000 24638.9 !\AUTHOR: !\REF: C7H13Q25-7=>NC5KET14+C2H4+OH 3.081E+13 0.0000 24242.7 !\AUTHOR: !\REF: C7H13Q26-3<=>C4H71-3OOH+C3H6OOH2-1 1.392E+14 0.0000 27931.8 !\AUTHOR: !\REF: C7H13Q26-4=>CH3CHO+C5H91-4OOH+OH 3.081E+13 0.0000 24840.3 !\AUTHOR: !\REF: C7H13Q34-1=>NC5KET12+C2H4+OH 3.081E+13 0.0000 25467.1 !\AUTHOR: !\REF: C7H13Q34-2=>CH3CHCHO+NC3H7CHO+2OH 3.081E+13 0.0000 31087.6 !\AUTHOR: !\REF: C7H13Q34-5=>C2H5CHO+C3H6CHO-3+2OH 3.081E+13 0.0000 31676.9 !\AUTHOR: !\REF: C7H13Q34-6=>NC4KET12+C3H6+OH 3.081E+13 0.0000 26528.9 !\AUTHOR: !\REF: C7H13Q34-7<=>C5H91-2,3OOH+C2H4 1.392E+14 0.0000 27863.4 !\AUTHOR: !\REF: C7H13Q35-1=>NC5KET13+C2H4+OH 3.081E+13 0.0000 24242.7 !\AUTHOR: !\REF: C7H13Q35-2=>CH3CHCHO+C4H8OOH2-1+OH 1.392E+14 0.0000 47783.7 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \24. KET_DECOMPOSITION \A \N \EA !REF: ESTIMATED !______________________________________________________________________________ C7KET12<=>C7KET12O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET13<=>C7KET13O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET14<=>C7KET14O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET15<=>C7KET15O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET21<=>C7KET21O+OH 1.500E+16 0.0000 42300.0 !\AUTHOR: !\REF: C7KET23<=>C7KET23O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET24<=>C7KET24O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET25<=>C7KET25O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET26<=>C7KET26O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET31<=>C7KET31O+OH 1.500E+16 0.0000 42300.0 !\AUTHOR: !\REF: C7KET32<=>C7KET32O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET34<=>C7KET34O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET35<=>C7KET35O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET36<=>C7KET36O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET37<=>C7KET37O+OH 1.500E+16 0.0000 42300.0 !\AUTHOR: !\REF: C7KET41<=>C7KET41O+OH 1.500E+16 0.0000 42300.0 !\AUTHOR: !\REF: C7KET42<=>C7KET42O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET43<=>C7KET43O+OH 1.050E+16 0.0000 41900.0 !\AUTHOR: !\REF: C7KET12O<=>NC5H11CHO+HCO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET13O<=>PC4H9CHO+CH2CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET14O<=>NC3H7CHO+CH2CH2CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET15O<=>C2H5CHO+C3H6CHO-1 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET21O<=>CH2O+NC5H11CO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET23O<=>PC4H9CHO+CH3CO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET24O<=>NC3H7CHO+CH3COCH2 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET25O<=>C2H5CHO+CH2CH2COCH3 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET26O<=>CH3CHO+CH2CH2CH2COCH3 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET31O<=>CH2O+C6Y2-1J 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET32O<=>CH3CHO+PC4H9CO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET34O<=>NC3H7CHO+C2H5CO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET35O<=>C2H5CHO+C2H5COCH2 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET36O<=>CH3CHO+CH2CH2COC2H5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET37O<=>C6Y3-6J+CH2O 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET41O<=>C6Y3-1J+CH2O 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET42O<=>CH3CHO+NC3H7COCH2 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7KET43O<=>C2H5CHO+NC3H7CO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \24A. HOOPOOH=EROOH+HO2 \A \N \EA !REF: ANALOGY TO QOOH=E+HO2 !______________________________________________________________________________ C7H13Q12-3<=>C7H13-2D1OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q13-2<=>C7H13-1D3OOH+HO2 5.630E+09 0.9700 15000.0 !\AUTHOR: !\REF: C7H13Q13-2<=>C7H13-2D1OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q13-4<=>C7H13-3D1OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q14-2<=>C7H13-1D4OOH+HO2 5.630E+09 0.9700 15000.0 !\AUTHOR: !\REF: C7H13Q14-3<=>C7H13-3D1OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q14-5<=>C7H13-3D7OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q15-2<=>C7H13-1D5OOH+HO2 5.630E+09 0.9700 15000.0 !\AUTHOR: !\REF: C7H13Q15-4<=>C7H13-3D7OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q15-6<=>C7H13-2D7OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q23-1<=>C7H13-1D3OOH+HO2 1.780E+12 0.2400 15700.0 !\AUTHOR: !\REF: C7H13Q23-4<=>C7H13-3D2OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q24-1<=>C7H13-1D4OOH+HO2 1.780E+12 0.2400 15700.0 !\AUTHOR: !\REF: C7H13Q24-3<=>C7H13-2D4OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q24-3<=>C7H13-3D2OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q24-5<=>C7H13-3D6OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q25-1<=>C7H13-1D5OOH+HO2 1.780E+12 0.2400 15700.0 !\AUTHOR: !\REF: C7H13Q25-3<=>C7H13-2D5OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q25-4<=>C7H13-3D6OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q25-6<=>C7H13-2D6OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q26-1<=>C7H13-1D6OOH+HO2 1.780E+12 0.2400 15700.0 !\AUTHOR: !\REF: C7H13Q26-3<=>C7H13-2D6OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q34-2<=>C7H13-2D4OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q34-5<=>C7H13-3D5OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q35-2<=>C7H13-2D5OOH+HO2 3.500E+11 0.3700 14900.0 !\AUTHOR: !\REF: C7H13Q35-4<=>C7H13-3D5OOH+HO2 7.000E+11 0.3700 14900.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \24B. EROOH_DECOMPOSITION \A \N \EA !REF: ESTIMATED !______________________________________________________________________________ C7H13-1D3OOH=>C2H3CHO+PC4H9+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13-1D4OOH=>C3H5-A+NC3H7CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13-1D5OOH=>C4H71-4+C2H5CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13-1D6OOH=>C5H91-5+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13-2D1OOH=>C2H2+PC4H9+CH2O2H 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13-2D4OOH=>SC3H5CHO+NC3H7+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13-2D5OOH=>C4H71-3+C2H5CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13-2D6OOH=>C5H92-5+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13-2D7OOH=>C6H112-6+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13-3D1OOH=>C6H111-3+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13-3D2OOH=>C6D2Y1+CH3+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13-3D5OOH=>C5D2Y1+C2H5+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13-3D6OOH=>C5H91-3+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13-3D7OOH=>C6H113-1+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \24C. HOOPOOH=CETH-OOH+OH \A \N \EA !REF: ANALOGY TO QOOH=CETH+OH !______________________________________________________________________________ C7H13Q12-3<=>C7H13O13-2OOH+OH 3.170E+11 0.000 18002.9 !\AUTHOR: !\REF: C7H13Q12-3<=>C7H13O23-1OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q12-4<=>C7H13O14-2OOH+OH 2.770E+10 0.000 11501.1 !\AUTHOR: !\REF: C7H13Q12-4<=>C7H13O24-1OOH+OH 3.170E+11 0.000 17284.1 !\AUTHOR: !\REF: C7H13Q12-5<=>C7H13O15-2OOH+OH 5.200E+09 0.000 11137.0 !\AUTHOR: !\REF: C7H13Q12-5<=>C7H13O25-1OOH+OH 2.770E+10 0.000 10489.7 !\AUTHOR: !\REF: C7H13Q12-6<=>C7H13O26-1OOH+OH 5.200E+09 0.000 11128.8 !\AUTHOR: !\REF: C7H13Q13-2<=>C7H13O12-3OOH+OH 1.775E+12 0.000 13376.0 !\AUTHOR: !\REF: C7H13Q13-2<=>C7H13O23-1OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q13-4<=>C7H13O14-3OOH+OH 2.770E+10 0.000 11067.8 !\AUTHOR: !\REF: C7H13Q13-4<=>C7H13O34-1OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q13-5<=>C7H13O15-3OOH+OH 5.200E+09 0.000 11137.0 !\AUTHOR: !\REF: C7H13Q13-5<=>C7H13O35-1OOH+OH 3.170E+11 0.000 17284.1 !\AUTHOR: !\REF: C7H13Q13-6<=>C7H13O25-7OOH+OH 2.770E+10 0.000 11489.7 !\AUTHOR: !\REF: C7H13Q13-7<=>C7H13O15-7OOH+OH 5.200E+09 0.000 11907.9 !\AUTHOR: !\REF: C7H13Q14-2<=>C7H13O12-4OOH+OH 1.775E+12 0.000 13376.0 !\AUTHOR: !\REF: C7H13Q14-2<=>C7H13O24-1OOH+OH 3.170E+11 0.000 16995.3 !\AUTHOR: !\REF: C7H13Q14-3<=>C7H13O13-4OOH+OH 3.170E+11 0.000 18002.9 !\AUTHOR: !\REF: C7H13Q14-3<=>C7H13O34-1OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q14-5<=>C7H13O15-4OOH+OH 5.200E+09 0.000 10825.4 !\AUTHOR: !\REF: C7H13Q14-5<=>C7H13O34-7OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q14-6<=>C7H13O24-7OOH+OH 3.170E+11 0.000 17284.1 !\AUTHOR: !\REF: C7H13Q14-7<=>C7H13O14-7OOH+OH 2.770E+10 0.000 12572.8 !\AUTHOR: !\REF: C7H13Q15-2<=>C7H13O12-5OOH+OH 1.775E+12 0.000 13376.0 !\AUTHOR: !\REF: C7H13Q15-2<=>C7H13O25-1OOH+OH 2.770E+10 0.000 11056.4 !\AUTHOR: !\REF: C7H13Q15-3<=>C7H13O13-5OOH+OH 3.170E+11 0.000 18291.7 !\AUTHOR: !\REF: C7H13Q15-3<=>C7H13O35-1OOH+OH 3.170E+11 0.000 17284.1 !\AUTHOR: !\REF: C7H13Q15-4<=>C7H13O14-5OOH+OH 2.770E+10 0.000 11067.8 !\AUTHOR: !\REF: C7H13Q15-4<=>C7H13O34-7OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q15-6<=>C7H13O23-7OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q15-7<=>C7H13O13-7OOH+OH 3.170E+11 0.000 19006.2 !\AUTHOR: !\REF: C7H13Q23-1<=>C7H13O12-3OOH+OH 1.775E+12 0.000 15033.9 !\AUTHOR: !\REF: C7H13Q23-1<=>C7H13O13-2OOH+OH 3.170E+11 0.000 19044.2 !\AUTHOR: !\REF: C7H13Q23-4<=>C7H13O24-3OOH+OH 3.170E+11 0.000 16995.3 !\AUTHOR: !\REF: C7H13Q23-4<=>C7H13O34-2OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q23-5<=>C7H13O25-3OOH+OH 2.770E+10 0.000 11489.7 !\AUTHOR: !\REF: C7H13Q23-5<=>C7H13O35-2OOH+OH 3.170E+11 0.000 17284.1 !\AUTHOR: !\REF: C7H13Q23-6<=>C7H13O26-3OOH+OH 5.200E+09 0.000 11128.8 !\AUTHOR: !\REF: C7H13Q23-6<=>C7H13O25-6OOH+OH 2.770E+10 0.000 11489.7 !\AUTHOR: !\REF: C7H13Q23-7<=>C7H13O15-6OOH+OH 5.200E+09 0.000 11907.9 !\AUTHOR: !\REF: C7H13Q24-1<=>C7H13O12-4OOH+OH 1.775E+12 0.000 15033.9 !\AUTHOR: !\REF: C7H13Q24-1<=>C7H13O14-2OOH+OH 2.770E+10 0.000 12629.8 !\AUTHOR: !\REF: C7H13Q24-3<=>C7H13O23-4OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q24-3<=>C7H13O34-2OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q24-5<=>C7H13O25-4OOH+OH 2.770E+10 0.000 11056.4 !\AUTHOR: !\REF: C7H13Q24-5<=>C7H13O34-6OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q24-6<=>C7H13O26-4OOH+OH 5.200E+09 0.000 11128.8 !\AUTHOR: !\REF: C7H13Q24-6<=>C7H13O24-6OOH+OH 3.170E+11 0.000 17284.1 !\AUTHOR: !\REF: C7H13Q24-7<=>C7H13O14-6OOH+OH 2.770E+10 0.000 12572.8 !\AUTHOR: !\REF: C7H13Q25-1<=>C7H13O12-5OOH+OH 1.775E+12 0.000 15033.9 !\AUTHOR: !\REF: C7H13Q25-1<=>C7H13O15-2OOH+OH 5.200E+09 0.000 11948.9 !\AUTHOR: !\REF: C7H13Q25-3<=>C7H13O23-5OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q25-3<=>C7H13O35-2OOH+OH 3.170E+11 0.000 16995.3 !\AUTHOR: !\REF: C7H13Q25-4<=>C7H13O24-5OOH+OH 3.170E+11 0.000 16995.3 !\AUTHOR: !\REF: C7H13Q25-4<=>C7H13O34-6OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q25-6<=>C7H13O26-3OOH+OH 5.200E+09 0.000 10817.2 !\AUTHOR: !\REF: C7H13Q25-6<=>C7H13O23-6OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q25-7<=>C7H13O13-6OOH+OH 3.170E+11 0.000 19006.2 !\AUTHOR: !\REF: C7H13Q26-1<=>C7H13O12-6OOH+OH 1.775E+12 0.000 15033.9 !\AUTHOR: !\REF: C7H13Q26-3<=>C7H13O23-6OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q26-3<=>C7H13O25-6OOH+OH 2.770E+10 0.000 11056.4 !\AUTHOR: !\REF: C7H13Q26-4<=>C7H13O24-6OOH+OH 3.170E+11 0.000 17284.1 !\AUTHOR: !\REF: C7H13Q34-1<=>C7H13O13-4OOH+OH 3.170E+11 0.000 19006.2 !\AUTHOR: !\REF: C7H13Q34-1<=>C7H13O14-3OOH+OH 2.770E+10 0.000 12572.8 !\AUTHOR: !\REF: C7H13Q34-2<=>C7H13O23-4OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q34-2<=>C7H13O24-3OOH+OH 3.170E+11 0.000 16995.3 !\AUTHOR: !\REF: C7H13Q34-5<=>C7H13O35-4OOH+OH 3.170E+11 0.000 16995.3 !\AUTHOR: !\REF: C7H13Q34-5<=>C7H13O34-5OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q34-6<=>C7H13O25-4OOH+OH 2.770E+10 0.000 11489.7 !\AUTHOR: !\REF: C7H13Q34-6<=>C7H13O24-5OOH+OH 3.170E+11 0.000 17284.1 !\AUTHOR: !\REF: C7H13Q34-7<=>C7H13O15-4OOH+OH 5.200E+09 0.000 11907.9 !\AUTHOR: !\REF: C7H13Q34-7<=>C7H13O14-5OOH+OH 2.770E+10 0.000 12572.8 !\AUTHOR: !\REF: C7H13Q35-1<=>C7H13O13-5OOH+OH 3.170E+11 0.000 19006.2 !\AUTHOR: !\REF: C7H13Q35-1<=>C7H13O15-3OOH+OH 5.200E+09 0.000 11907.9 !\AUTHOR: !\REF: C7H13Q35-2<=>C7H13O23-5OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: C7H13Q35-2<=>C7H13O25-3OOH+OH 2.770E+10 0.000 11056.4 !\AUTHOR: !\REF: C7H13Q35-4<=>C7H13O34-5OOH+OH 1.775E+12 0.000 13363.9 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \24D. CETH-OOH_DECOMPOSITION \A \N \EA !REF: ESTIMATED !______________________________________________________________________________ C7H13O12-3OOH=>CH2CHO+PC4H9CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O12-4OOH=>C3H5O+NC3H7CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O12-5OOH=>C4H7O12-4+C2H5CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O12-6OOH=>C5H9O12-5+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O13-2OOH=>CH2CHO+PC4H9CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O13-4OOH=>CH2CH2CHO+NC3H7CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O13-5OOH=>C4H7O13-4+C2H5CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O13-6OOH=>C5H9O13-5+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O13-7OOH=>C6H11O13-6+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O14-2OOH=>CH2O+NC5H10CHO-2+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O14-3OOH=>CH2CH2CHO+NC3H7CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O14-5OOH=>C3H6CHO-1+C2H5CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O14-6OOH=>C5H9O14-5+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O14-7OOH=>C6H11O14-6+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O15-2OOH=>CH2O+NC5H10CHO-3+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O15-3OOH=>C4H8-1+C3Y1-3OR+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O15-4OOH=>C3H6CHO-1+C2H5CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O15-6OOH=>PC4H8CHO-4+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O15-7OOH=>C6H11O15-6+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O23-1OOH=>CH2O+NC5H10CHO-1+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O23-4OOH=>CH3CHCHO+NC3H7CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O23-5OOH=>C4H7O23-1+C2H5CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O23-6OOH=>C5H9O23-5+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O23-7OOH=>C6H11O23-6+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O24-1OOH=>CH2O+NC5H10CHO-2+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O24-3OOH=>CH3CHCHO+NC3H7CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O24-5OOH=>C3H6CHO-2+C2H5CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O24-6OOH=>C5H9O24-1+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O24-7OOH=>C6H11O24-6+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O25-1OOH=>CH2O+NC5H10CHO-3+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O25-3OOH=>CH3CHO+PC4H8CHO-2+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O25-4OOH=>C3H6CHO-2+C2H5CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O25-6OOH=>PC4H8CHO-3+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O25-7OOH=>C6H11-1D5O+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O26-1OOH=>CH2O+NC5H10CHO-4+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O26-3OOH=>CH3CHO+PC4H8CHO-3+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O26-4OOH=>C3H6+C4Y1-3OR+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O34-1OOH=>C6H11O23-1+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O34-2OOH=>CH3CHO+PC4H8CHO-1+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O34-5OOH=>C3H6CHO-3+C2H5CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O34-6OOH=>C5H9O23-1+CH3CHO+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O34-7OOH=>C6H11O34-1+CH2O+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O35-1OOH=>CH2O+C6H11O24-1+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF: C7H13O35-2OOH=>CH3CHO+PC4H8CHO-2+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: C7H13O35-4OOH=>C2H5CHO+C3H6CHO-1+OH 1.050E+016 0.000 41600.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \25. CETH_DECOMPOSTION \A \N \EA !REF: ANOLOGY TO N-HEXANE !______________________________________________________________________________ C7H14O1-2+OH=>CH2CO+C5H11-1+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O1-2+OH=>C2H3CHO+PC4H9+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O1-3+OH=>C2H4+PC4H9CO+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O1-3+OH=>HCO+C6H12-1+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O1-4+OH=>NC3H7COCH2+C2H4+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O1-4+OH=>CH2CHO+C5H10-1+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O1-5+OH=>CH2CH2CHO+C4H8-1+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O1-5+OH=>CH2CH2COC2H5+C2H4+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O2-3+OH=>C2H3COCH3+NC3H7+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O2-3+OH=>PC4H9CO+C2H4+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O2-4+OH=>C3H6+NC3H7CO+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O2-4+OH=>CH3CO+C5H10-1+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O2-5+OH=>C2H5COCH2+C3H6+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O2-5+OH=>CH3COCH2+C4H8-1+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O2-6+OH=>C3H6+CH2CH2COCH3+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O3-4+OH=>C2H5+NC53ONE-1+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O3-4+OH=>C2H5CHCO+NC3H7+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O3-5+OH=>C2H5CO+C4H8-1+H2O 2.500E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14O1-2+HO2=>CH2CO+C5H11-1+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O1-2+HO2=>C2H3CHO+PC4H9+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O1-3+HO2=>C2H4+PC4H9CO+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O1-3+HO2=>HCO+C6H12-1+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O1-4+HO2=>NC3H7COCH2+C2H4+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O1-4+HO2=>CH2CHO+C5H10-1+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O1-5+HO2=>CH2CH2CHO+C4H8-1+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O1-5+HO2=>CH2CH2COC2H5+C2H4+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O2-3+HO2=>C2H3COCH3+NC3H7+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O2-3+HO2=>PC4H9CO+C2H4+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O2-4+HO2=>C3H6+NC3H7CO+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O2-4+HO2=>CH3CO+C5H10-1+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O2-5+HO2=>C2H5COCH2+C3H6+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O2-5+HO2=>CH3COCH2+C4H8-1+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O2-6+HO2=>C3H6+CH2CH2COCH3+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O3-4+HO2=>C2H5+NC53ONE-1+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O3-4+HO2=>C2H5CHCO+NC3H7+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: C7H14O3-5+HO2=>C2H5CO+C4H8-1+H2O2 5.000E+12 0.0000 17700.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \X1. DIONE_FORMATION \A \N \EA !REF: !______________________________________________________________________________ C7KET24=>H2O+C7Y24 1.280E+07 2.2500 44950.0 !\AUTHOR: !\REF: C7KET13=>H2O+C7Y13 1.280E+07 2.2500 44950.0 !\AUTHOR: !\REF: C7KET42=>H2O+C7Y24 1.280E+07 2.2500 44950.0 !\AUTHOR: !\REF: C7KET35=>H2O+C7Y35 1.280E+07 2.2500 44950.0 !\AUTHOR: !\REF: C7KET24O=>C7Y24+H 2.430E+09 1.4200 19380.0 !\AUTHOR: !\REF: DUP C7KET13O=>C7Y13+H 2.430E+09 1.4200 19380.0 !\AUTHOR: !\REF: DUP C7KET42O=>C7Y24+H 2.430E+09 1.4200 19380.0 !\AUTHOR: !\REF: DUP C7KET35O=>C7Y35+H 2.430E+09 1.4200 19380.0 !\AUTHOR: !\REF: DUP C7KET24O=>C7Y24+H 7.492E+01 3.4900 19800.0 !\AUTHOR: !\REF: DUP C7KET13O=>C7Y13+H 7.492E+01 3.4900 19800.0 !\AUTHOR: !\REF: DUP C7KET42O=>C7Y24+H 7.492E+01 3.4900 19800.0 !\AUTHOR: !\REF: DUP C7KET35O=>C7Y35+H 7.492E+01 3.4900 19800.0 !\AUTHOR: !\REF: DUP C7KET24O+O2=>C7Y24+HO2 9.040E+09 0.0000 0.0 !\AUTHOR: !\REF: C7KET13O+O2=>C7Y13+HO2 9.040E+09 0.0000 0.0 !\AUTHOR: !\REF: C7KET42O+O2=>C7Y24+HO2 9.040E+09 0.0000 0.0 !\AUTHOR: !\REF: C7KET35O+O2=>C7Y35+HO2 9.040E+09 0.0000 0.0 !\AUTHOR: !\REF: C7KET24+OH=>H2O+OH+C7Y24 1.190E+10 0.0000 1680.0 !\AUTHOR: !\REF: C7KET13+OH=>H2O+OH+C7Y13 1.190E+10 0.0000 1680.0 !\AUTHOR: !\REF: C7KET42+OH=>H2O+OH+C7Y24 1.190E+10 0.0000 1680.0 !\AUTHOR: !\REF: C7KET35+OH=>H2O+OH+C7Y35 1.190E+10 0.0000 1680.0 !\AUTHOR: !\REF: C7KET13=>HOCHO+C6Y2 1.700E+05 1.1300 26100.0 !\AUTHOR: !\REF: C7KET13=>CH3COOH+PC4H9CHO 5.100E+05 1.1300 26100.0 !\AUTHOR: !\REF: C7KET24=>CH3COOH+NC3H7COCH3 1.700E+05 1.1300 26100.0 !\AUTHOR: !\REF: C7KET35=>C2H5COOH+C2H5COCH3 3.400E+05 1.1300 26100.0 !\AUTHOR: !\REF: CH3CO+PC4H9<=>C6Y2 2.000E+13 0.0000 0.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \X2. O2QOOH+R'=OQOOH+R'O,ETC \A \N \EA !REF: !______________________________________________________________________________ C7H14OOH1-2O2+CH3=>CH3O+C7H14OOH1-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-3O2+CH3=>CH3O+C7H14OOH1-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-4O2+CH3=>CH3O+C7H14OOH1-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-5O2+CH3=>CH3O+C7H14OOH1-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-1O2+CH3=>CH3O+C7H14OOH2-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-3O2+CH3=>CH3O+C7H14OOH2-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-4O2+CH3=>CH3O+C7H14OOH2-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-5O2+CH3=>CH3O+C7H14OOH2-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-6O2+CH3=>CH3O+C7H14OOH2-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-1O2+CH3=>CH3O+C7H14OOH3-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-2O2+CH3=>CH3O+C7H14OOH3-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-4O2+CH3=>CH3O+C7H14OOH3-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-5O2+CH3=>CH3O+C7H14OOH3-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-6O2+CH3=>CH3O+C7H14OOH3-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-7O2+CH3=>CH3O+C7H14OOH3-7O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-1O2+CH3=>CH3O+C7H14OOH4-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-2O2+CH3=>CH3O+C7H14OOH4-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-3O2+CH3=>CH3O+C7H14OOH4-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-2O2+C2H5=>C2H5O+C7H14OOH1-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-3O2+C2H5=>C2H5O+C7H14OOH1-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-4O2+C2H5=>C2H5O+C7H14OOH1-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-5O2+C2H5=>C2H5O+C7H14OOH1-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-1O2+C2H5=>C2H5O+C7H14OOH2-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-3O2+C2H5=>C2H5O+C7H14OOH2-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-4O2+C2H5=>C2H5O+C7H14OOH2-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-5O2+C2H5=>C2H5O+C7H14OOH2-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-6O2+C2H5=>C2H5O+C7H14OOH2-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-1O2+C2H5=>C2H5O+C7H14OOH3-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-2O2+C2H5=>C2H5O+C7H14OOH3-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-4O2+C2H5=>C2H5O+C7H14OOH3-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-5O2+C2H5=>C2H5O+C7H14OOH3-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-6O2+C2H5=>C2H5O+C7H14OOH3-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-7O2+C2H5=>C2H5O+C7H14OOH3-7O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-1O2+C2H5=>C2H5O+C7H14OOH4-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-2O2+C2H5=>C2H5O+C7H14OOH4-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-3O2+C2H5=>C2H5O+C7H14OOH4-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-2O=>CH2O+NC5H11CHO+OH 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH1-2O=>HO2CH2CHO+C5H11-1 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH1-3O=>C3KET13+PC4H9 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH1-3O=>C2H4O2H+PC4H9CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH1-4O=>NC4KET14+NC3H7 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH1-4O=>C3H6OOH1-3+NC3H7CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH1-5O=>NC5KET15+C2H5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH1-5O=>C4H8OOH1-4+C2H5CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH2-1O=>CH2O+NC5H11CHO+OH 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH2-3O=>CH3CHO+PC4H9CHO+OH 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH2-3O=>C3KET12+PC4H9 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH2-4O=>NC4KET13+NC3H7 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH2-4O=>C3H6OOH2-1+NC3H7CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH2-5O=>NC5KET14+C2H5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH2-5O=>C4H8OOH2-4+C2H5CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH2-6O=>C6KET15+CH3 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH2-6O=>C5H10OOH2-5+CH3CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH3-1O=>CH2O+C6H12OOH2-1 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH3-2O=>CH3CHO+PC4H9CHO+OH 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH3-2O=>C6KET12+CH3 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH3-4O=>NC4KET12+NC3H7 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH3-4O=>C2H5CHO+NC3H7CHO+OH 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH3-5O=>NC5KET13+C2H5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH3-5O=>C4H8OOH2-1+C2H5CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH3-6O=>C6KET14+CH3 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH3-6O=>C5H10OOH3-1+CH3CHO 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH3-7O=>C6H12OOH3-6+CH2O 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH4-1O=>C6H12OOH3-1+CH2O 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH4-2O=>C6KET13+CH3 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH4-2O=>CH3CHO+C5H10OOH2-1 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH4-3O=>NC5KET12+C2H5 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH4-3O=>C2H5CHO+NC3H7CHO+OH 2.900E+12 0.4000 11080.0 !\AUTHOR: !\REF: C7H14OOH1-2O2+C7H15-1=>C7H15-1O+C7H14OOH1-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-3O2+C7H15-1=>C7H15-1O+C7H14OOH1-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-4O2+C7H15-1=>C7H15-1O+C7H14OOH1-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-5O2+C7H15-1=>C7H15-1O+C7H14OOH1-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-1O2+C7H15-1=>C7H15-1O+C7H14OOH2-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-3O2+C7H15-1=>C7H15-1O+C7H14OOH2-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-4O2+C7H15-1=>C7H15-1O+C7H14OOH2-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-5O2+C7H15-1=>C7H15-1O+C7H14OOH2-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-6O2+C7H15-1=>C7H15-1O+C7H14OOH2-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-1O2+C7H15-1=>C7H15-1O+C7H14OOH3-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-2O2+C7H15-1=>C7H15-1O+C7H14OOH3-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-4O2+C7H15-1=>C7H15-1O+C7H14OOH3-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-5O2+C7H15-1=>C7H15-1O+C7H14OOH3-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-6O2+C7H15-1=>C7H15-1O+C7H14OOH3-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-7O2+C7H15-1=>C7H15-1O+C7H14OOH3-7O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-1O2+C7H15-1=>C7H15-1O+C7H14OOH4-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-2O2+C7H15-1=>C7H15-1O+C7H14OOH4-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-3O2+C7H15-1=>C7H15-1O+C7H14OOH4-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-2O2+C7H15-2=>C7H15-2O+C7H14OOH1-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-3O2+C7H15-2=>C7H15-2O+C7H14OOH1-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-4O2+C7H15-2=>C7H15-2O+C7H14OOH1-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-5O2+C7H15-2=>C7H15-2O+C7H14OOH1-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-1O2+C7H15-2=>C7H15-2O+C7H14OOH2-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-3O2+C7H15-2=>C7H15-2O+C7H14OOH2-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-4O2+C7H15-2=>C7H15-2O+C7H14OOH2-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-5O2+C7H15-2=>C7H15-2O+C7H14OOH2-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-6O2+C7H15-2=>C7H15-2O+C7H14OOH2-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-1O2+C7H15-2=>C7H15-2O+C7H14OOH3-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-2O2+C7H15-2=>C7H15-2O+C7H14OOH3-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-4O2+C7H15-2=>C7H15-2O+C7H14OOH3-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-5O2+C7H15-2=>C7H15-2O+C7H14OOH3-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-6O2+C7H15-2=>C7H15-2O+C7H14OOH3-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-7O2+C7H15-2=>C7H15-2O+C7H14OOH3-7O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-1O2+C7H15-2=>C7H15-2O+C7H14OOH4-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-2O2+C7H15-2=>C7H15-2O+C7H14OOH4-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-3O2+C7H15-2=>C7H15-2O+C7H14OOH4-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-2O2+C7H15-3=>C7H15-3O+C7H14OOH1-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-3O2+C7H15-3=>C7H15-3O+C7H14OOH1-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-4O2+C7H15-3=>C7H15-3O+C7H14OOH1-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-5O2+C7H15-3=>C7H15-3O+C7H14OOH1-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-1O2+C7H15-3=>C7H15-3O+C7H14OOH2-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-3O2+C7H15-3=>C7H15-3O+C7H14OOH2-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-4O2+C7H15-3=>C7H15-3O+C7H14OOH2-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-5O2+C7H15-3=>C7H15-3O+C7H14OOH2-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-6O2+C7H15-3=>C7H15-3O+C7H14OOH2-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-1O2+C7H15-3=>C7H15-3O+C7H14OOH3-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-2O2+C7H15-3=>C7H15-3O+C7H14OOH3-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-4O2+C7H15-3=>C7H15-3O+C7H14OOH3-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-5O2+C7H15-3=>C7H15-3O+C7H14OOH3-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-6O2+C7H15-3=>C7H15-3O+C7H14OOH3-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-7O2+C7H15-3=>C7H15-3O+C7H14OOH3-7O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-1O2+C7H15-3=>C7H15-3O+C7H14OOH4-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-2O2+C7H15-3=>C7H15-3O+C7H14OOH4-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-3O2+C7H15-3=>C7H15-3O+C7H14OOH4-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-2O2+C7H15-4=>C7H15-4O+C7H14OOH1-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-3O2+C7H15-4=>C7H15-4O+C7H14OOH1-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-4O2+C7H15-4=>C7H15-4O+C7H14OOH1-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH1-5O2+C7H15-4=>C7H15-4O+C7H14OOH1-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-1O2+C7H15-4=>C7H15-4O+C7H14OOH2-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-3O2+C7H15-4=>C7H15-4O+C7H14OOH2-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-4O2+C7H15-4=>C7H15-4O+C7H14OOH2-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-5O2+C7H15-4=>C7H15-4O+C7H14OOH2-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH2-6O2+C7H15-4=>C7H15-4O+C7H14OOH2-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-1O2+C7H15-4=>C7H15-4O+C7H14OOH3-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-2O2+C7H15-4=>C7H15-4O+C7H14OOH3-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-4O2+C7H15-4=>C7H15-4O+C7H14OOH3-4O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-5O2+C7H15-4=>C7H15-4O+C7H14OOH3-5O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-6O2+C7H15-4=>C7H15-4O+C7H14OOH3-6O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH3-7O2+C7H15-4=>C7H15-4O+C7H14OOH3-7O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-1O2+C7H15-4=>C7H15-4O+C7H14OOH4-1O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-2O2+C7H15-4=>C7H15-4O+C7H14OOH4-2O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: C7H14OOH4-3O2+C7H15-4=>C7H15-4O+C7H14OOH4-3O 9.000E+12 0.0000 -1000.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \NC7H16 !------------------------------------------------------------------------------ CH2CO+PC4H9<=>C6Y2-1J 1.760E+004 2.480 6130.0 !REF: ANALOGY TO CH3COCH2 C6Y3-6J<=>C2H5COCH2+C2H4 2.340E+17 -1.123 31176.0 !REF: ANALOGY TO C5H11-1 C6Y3-1J<=>NC3H7CO+C2H4 1.000E+014 0.000 18000.0 !REF: ANALOGY TO CH2CH2COCH3 !------------------------------------------------------------------------------ !\SUBMECH: \C7H14-1\C7H14-2\C7H14-3 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \6. E_H_ABSTRACTION \A \N \EA !REF: ANALOGY TO HEXENES !______________________________________________________________________________ C7H14-1+H<=>C7H131-3+H2 3.380E+05 2.4000 207.0 !\AUTHOR: !\REF: C7H14-1+H<=>C7H131-4+H2 1.300E+06 2.4000 4471.0 !\AUTHOR: !\REF: C7H14-1+H<=>C7H131-5+H2 1.300E+06 2.4000 4471.0 !\AUTHOR: !\REF: C7H14-1+H<=>C7H131-6+H2 1.300E+06 2.4000 4471.0 !\AUTHOR: !\REF: C7H14-1+H<=>C7H131-7+H2 6.650E+05 2.5000 6756.0 !\AUTHOR: !\REF: C7H14-1+O<=>C7H131-3+OH 6.600E+05 2.4000 1210.0 !\AUTHOR: !\REF: C7H14-1+O<=>C7H131-4+OH 5.510E+05 2.5000 2830.0 !\AUTHOR: !\REF: C7H14-1+O<=>C7H131-5+OH 5.510E+05 2.5000 2830.0 !\AUTHOR: !\REF: C7H14-1+O<=>C7H131-6+OH 5.510E+05 2.5000 2830.0 !\AUTHOR: !\REF: C7H14-1+O<=>C7H131-7+OH 9.800E+05 2.4000 4750.0 !\AUTHOR: !\REF: C7H14-1+OH<=>C7H131-3+H2O 2.760E+04 2.6000 -1919.0 !\AUTHOR: !\REF: C7H14-1+OH<=>C7H131-4+H2O 4.670E+07 1.6000 -35.0 !\AUTHOR: !\REF: C7H14-1+OH<=>C7H131-5+H2O 4.670E+07 1.6000 -35.0 !\AUTHOR: !\REF: C7H14-1+OH<=>C7H131-6+H2O 4.670E+07 1.6000 -35.0 !\AUTHOR: !\REF: C7H14-1+OH<=>C7H131-7+H2O 5.270E+09 1.0000 1586.0 !\AUTHOR: !\REF: C7H14-1+O2<=>C7H131-3+HO2 2.200E+12 0.0000 37220.0 !\AUTHOR: !\REF: C7H14-1+O2<=>C7H131-4+HO2 2.000E+13 0.0000 49640.0 !\AUTHOR: !\REF: C7H14-1+O2<=>C7H131-5+HO2 2.000E+13 0.0000 49640.0 !\AUTHOR: !\REF: C7H14-1+O2<=>C7H131-6+HO2 2.000E+13 0.0000 49640.0 !\AUTHOR: !\REF: C7H14-1+O2<=>C7H131-7+HO2 3.000E+13 0.0000 52290.0 !\AUTHOR: !\REF: C7H14-1+HO2<=>C7H131-3+H2O2 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C7H14-1+HO2<=>C7H131-4+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-1+HO2<=>C7H131-5+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-1+HO2<=>C7H131-6+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-1+HO2<=>C7H131-7+H2O2 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C7H14-1+CH3<=>C7H131-3+CH4 3.690E+00 3.3000 4002.0 !\AUTHOR: !\REF: C7H14-1+CH3<=>C7H131-4+CH4 1.510E+00 3.5000 5481.0 !\AUTHOR: !\REF: C7H14-1+CH3<=>C7H131-5+CH4 1.510E+00 3.5000 5481.0 !\AUTHOR: !\REF: C7H14-1+CH3<=>C7H131-6+CH4 1.510E+00 3.5000 5481.0 !\AUTHOR: !\REF: C7H14-1+CH3<=>C7H131-7+CH4 4.520E-01 3.6000 7154.0 !\AUTHOR: !\REF: C7H14-1+CH3O<=>C7H131-3+CH3OH 4.000E+01 2.9000 8609.0 !\AUTHOR: !\REF: C7H14-1+CH3O<=>C7H131-4+CH3OH 1.450E+11 0.0000 4571.0 !\AUTHOR: !\REF: C7H14-1+CH3O<=>C7H131-5+CH3OH 1.450E+11 0.0000 4571.0 !\AUTHOR: !\REF: C7H14-1+CH3O<=>C7H131-6+CH3OH 1.450E+11 0.0000 4571.0 !\AUTHOR: !\REF: C7H14-1+CH3O<=>C7H131-7+CH3OH 2.170E+11 0.0000 6458.0 !\AUTHOR: !\REF: C7H14-1+CH3O2<=>C7H131-3+CH3O2H 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C7H14-1+CH3O2<=>C7H131-4+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-1+CH3O2<=>C7H131-5+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-1+CH3O2<=>C7H131-6+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-1+CH3O2<=>C7H131-7+CH3O2H 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C7H14-2+H<=>C7H131-3+H2 1.730E+05 2.5000 2492.0 !\AUTHOR: !\REF: C7H14-2+H<=>C7H132-4+H2 3.380E+05 2.4000 207.0 !\AUTHOR: !\REF: C7H14-2+H<=>C7H132-5+H2 1.300E+06 2.4000 4471.0 !\AUTHOR: !\REF: C7H14-2+H<=>C7H132-6+H2 1.300E+06 2.4000 4471.0 !\AUTHOR: !\REF: C7H14-2+H<=>C7H132-7+H2 6.650E+05 2.5000 6756.0 !\AUTHOR: !\REF: C7H14-2+O<=>C7H131-3+OH 4.410E+05 2.4000 3150.0 !\AUTHOR: !\REF: C7H14-2+O<=>C7H132-4+OH 6.600E+05 2.4000 1210.0 !\AUTHOR: !\REF: C7H14-2+O<=>C7H132-5+OH 5.510E+05 2.5000 2830.0 !\AUTHOR: !\REF: C7H14-2+O<=>C7H132-6+OH 5.510E+05 2.5000 2830.0 !\AUTHOR: !\REF: C7H14-2+O<=>C7H132-7+OH 9.800E+05 2.4000 4750.0 !\AUTHOR: !\REF: C7H14-2+OH<=>C7H131-3+H2O 3.120E+06 2.0000 -298.0 !\AUTHOR: !\REF: C7H14-2+OH<=>C7H132-4+H2O 2.760E+04 2.6000 -1919.0 !\AUTHOR: !\REF: C7H14-2+OH<=>C7H132-5+H2O 4.670E+07 1.6000 -35.0 !\AUTHOR: !\REF: C7H14-2+OH<=>C7H132-6+H2O 4.670E+07 1.6000 -35.0 !\AUTHOR: !\REF: C7H14-2+OH<=>C7H132-7+H2O 5.270E+09 1.0000 1586.0 !\AUTHOR: !\REF: C7H14-2+O2<=>C7H131-3+HO2 3.300E+12 0.0000 39900.0 !\AUTHOR: !\REF: C7H14-2+O2<=>C7H132-4+HO2 2.200E+12 0.0000 37220.0 !\AUTHOR: !\REF: C7H14-2+O2<=>C7H132-5+HO2 2.000E+13 0.0000 49640.0 !\AUTHOR: !\REF: C7H14-2+O2<=>C7H132-6+HO2 2.000E+13 0.0000 49640.0 !\AUTHOR: !\REF: C7H14-2+O2<=>C7H132-7+HO2 3.000E+13 0.0000 52290.0 !\AUTHOR: !\REF: C7H14-2+HO2<=>C7H131-3+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-2+HO2<=>C7H132-4+H2O2 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C7H14-2+HO2<=>C7H132-5+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-2+HO2<=>C7H132-6+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-2+HO2<=>C7H132-7+H2O2 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C7H14-2+CH3<=>C7H131-3+CH4 2.210E+00 3.5000 5675.0 !\AUTHOR: !\REF: C7H14-2+CH3<=>C7H132-4+CH4 3.690E+00 3.3000 4002.0 !\AUTHOR: !\REF: C7H14-2+CH3<=>C7H132-5+CH4 1.510E+00 3.5000 5481.0 !\AUTHOR: !\REF: C7H14-2+CH3<=>C7H132-6+CH4 1.510E+00 3.5000 5481.0 !\AUTHOR: !\REF: C7H14-2+CH3<=>C7H132-7+CH4 4.520E-01 3.6000 7154.0 !\AUTHOR: !\REF: C7H14-2+CH3O<=>C7H131-3+CH3OH 9.000E+01 3.0000 11990.0 !\AUTHOR: !\REF: C7H14-2+CH3O<=>C7H132-4+CH3OH 4.000E+01 2.9000 8609.0 !\AUTHOR: !\REF: C7H14-2+CH3O<=>C7H132-5+CH3OH 1.450E+11 0.0000 4571.0 !\AUTHOR: !\REF: C7H14-2+CH3O<=>C7H132-6+CH3OH 1.450E+11 0.0000 4571.0 !\AUTHOR: !\REF: C7H14-2+CH3O<=>C7H132-7+CH3OH 2.170E+11 0.0000 6458.0 !\AUTHOR: !\REF: C7H14-2+CH3O2<=>C7H131-3+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-2+CH3O2<=>C7H132-4+CH3O2H 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C7H14-2+CH3O2<=>C7H132-5+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-2+CH3O2<=>C7H132-6+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-2+CH3O2<=>C7H132-7+CH3O2H 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C7H14-3+H<=>C7H133-1+H2 6.650E+05 2.5000 6756.0 !\AUTHOR: !\REF: C7H14-3+H<=>C7H132-4+H2 3.380E+05 2.4000 207.0 !\AUTHOR: !\REF: C7H14-3+H<=>C7H133-5+H2 3.380E+05 2.4000 207.0 !\AUTHOR: !\REF: C7H14-3+H<=>C7H133-6+H2 1.300E+06 2.4000 4471.0 !\AUTHOR: !\REF: C7H14-3+H<=>C7H133-7+H2 6.650E+05 2.5000 6756.0 !\AUTHOR: !\REF: C7H14-3+O<=>C7H133-1+OH 9.800E+05 2.4000 4750.0 !\AUTHOR: !\REF: C7H14-3+O<=>C7H132-4+OH 6.600E+05 2.4000 1210.0 !\AUTHOR: !\REF: C7H14-3+O<=>C7H133-5+OH 6.600E+05 2.4000 1210.0 !\AUTHOR: !\REF: C7H14-3+O<=>C7H133-6+OH 5.510E+05 2.5000 2830.0 !\AUTHOR: !\REF: C7H14-3+O<=>C7H133-7+OH 9.800E+05 2.4000 4750.0 !\AUTHOR: !\REF: C7H14-3+OH<=>C7H133-1+H2O 5.270E+09 1.0000 1586.0 !\AUTHOR: !\REF: C7H14-3+OH<=>C7H132-4+H2O 2.760E+04 2.6000 -1919.0 !\AUTHOR: !\REF: C7H14-3+OH<=>C7H133-5+H2O 2.760E+04 2.6000 -1919.0 !\AUTHOR: !\REF: C7H14-3+OH<=>C7H133-6+H2O 4.670E+07 1.6000 -35.0 !\AUTHOR: !\REF: C7H14-3+OH<=>C7H133-7+H2O 5.270E+09 1.0000 1586.0 !\AUTHOR: !\REF: C7H14-3+O2<=>C7H133-1+HO2 3.000E+13 0.0000 52290.0 !\AUTHOR: !\REF: C7H14-3+O2<=>C7H132-4+HO2 2.200E+12 0.0000 37220.0 !\AUTHOR: !\REF: C7H14-3+O2<=>C7H133-5+HO2 2.200E+12 0.0000 37220.0 !\AUTHOR: !\REF: C7H14-3+O2<=>C7H133-6+HO2 2.000E+13 0.0000 49640.0 !\AUTHOR: !\REF: C7H14-3+O2<=>C7H133-7+HO2 3.000E+13 0.0000 52290.0 !\AUTHOR: !\REF: C7H14-3+HO2<=>C7H133-1+H2O2 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C7H14-3+HO2<=>C7H132-4+H2O2 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C7H14-3+HO2<=>C7H133-5+H2O2 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C7H14-3+HO2<=>C7H133-6+H2O2 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-3+HO2<=>C7H133-7+H2O2 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C7H14-3+CH3<=>C7H133-1+CH4 4.520E-01 3.6000 7154.0 !\AUTHOR: !\REF: C7H14-3+CH3<=>C7H132-4+CH4 3.690E+00 3.3000 4002.0 !\AUTHOR: !\REF: C7H14-3+CH3<=>C7H133-5+CH4 3.690E+00 3.3000 4002.0 !\AUTHOR: !\REF: C7H14-3+CH3<=>C7H133-6+CH4 1.510E+00 3.5000 5481.0 !\AUTHOR: !\REF: C7H14-3+CH3<=>C7H133-7+CH4 4.520E-01 3.6000 7154.0 !\AUTHOR: !\REF: C7H14-3+CH3O<=>C7H133-1+CH3OH 2.170E+11 0.0000 6458.0 !\AUTHOR: !\REF: C7H14-3+CH3O<=>C7H132-4+CH3OH 4.000E+01 2.9000 8609.0 !\AUTHOR: !\REF: C7H14-3+CH3O<=>C7H133-5+CH3OH 4.000E+01 2.9000 8609.0 !\AUTHOR: !\REF: C7H14-3+CH3O<=>C7H133-6+CH3OH 1.450E+11 0.0000 4571.0 !\AUTHOR: !\REF: C7H14-3+CH3O<=>C7H133-7+CH3OH 2.170E+11 0.0000 6458.0 !\AUTHOR: !\REF: C7H14-3+CH3O2<=>C7H133-1+CH3O2H 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: C7H14-3+CH3O2<=>C7H132-4+CH3O2H 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C7H14-3+CH3O2<=>C7H133-5+CH3O2H 4.820E+03 2.5000 10530.0 !\AUTHOR: !\REF: C7H14-3+CH3O2<=>C7H133-6+CH3O2H 9.640E+03 2.6000 13910.0 !\AUTHOR: !\REF: C7H14-3+CH3O2<=>C7H133-7+CH3O2H 2.380E+04 2.5000 16490.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \7. E_H_ADDITION \A \N \EA !REF:ANALOGY TO HEXENES !______________________________________________________________________________ C7H14-1+H<=>C7H15-1 1.200E+09 1.3000 1049.2 !\AUTHOR: !\REF: C7H14-1+H<=>C7H15-2 6.610E+08 1.4000 -677.6 !\AUTHOR: !\REF: C7H14-2+H<=>C7H15-2 3.890E+08 1.6000 579.9 !\AUTHOR: !\REF: C7H14-2+H<=>C7H15-3 3.890E+08 1.6000 579.9 !\AUTHOR: !\REF: C7H14-3+H<=>C7H15-3 3.890E+08 1.6000 579.9 !\AUTHOR: !\REF: C7H14-3+H<=>C7H15-4 3.890E+08 1.6000 579.9 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \7A. E_WADDINGTON \A \N \EA !REF:ANALOGY TO HEXENES !______________________________________________________________________________ C7H14-1+OH<=>C7H14OH-1J2 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C7H14-1+OH<=>C7H14OH-2J1 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C7H14-2+OH<=>C7H14OH-2J3 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C7H14-2+OH<=>C7H14OH-3J2 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C7H14-3+OH<=>C7H14OH-3J4 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C7H14-3+OH<=>C7H14OH-4J3 4.750E+12 0.0000 -782.0 !\AUTHOR: !\REF: C7H14OH-1J2+O2<=>C7H14OH-1O2-2 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14OH-2J1+O2<=>C7H14OH-2O2-1 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14OH-2J3+O2<=>C7H14OH-2O2-3 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14OH-3J2+O2<=>C7H14OH-3O2-2 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14OH-4J3+O2<=>C7H14OH-3O2-4 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14OH-3J4+O2<=>C7H14OH-4O2-3 2.000E+12 0.0000 0.0 !\AUTHOR: !\REF: C7H14OH-1O2-2=>CH2O+NC5H11CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: C7H14OH-2O2-1=>CH2O+NC5H11CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: C7H14OH-2O2-3=>CH3CHO+PC4H9CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: C7H14OH-3O2-2=>CH3CHO+PC4H9CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: C7H14OH-3O2-4=>C2H5CHO+NC3H7CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: C7H14OH-4O2-3=>C2H5CHO+NC3H7CHO+OH 2.500E+10 0.0000 18860.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \8. ER_DECOMPOSITION \A \N \EA !REF:ESTIMIATED !______________________________________________________________________________ C4H6+NC3H7<=>C7H131-3 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C3H5-A+C4H8-1<=>C7H131-5 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C4H71-4+C3H6<=>C7H131-6 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C5H91-5+C2H4<=>C7H131-7 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C5H81-3+C2H5<=>C7H132-4 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C4H71-3+C3H6<=>C7H132-6 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C5H92-5+C2H4<=>C7H132-7 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: C5H91-3+C2H4<=>C7H133-7 1.000E+11 0.0000 7800.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \8A. ER+HO2=ERO+OH \A \N \EA !REF:ANALOGY TO HEXENES !______________________________________________________________________________ C7H13-1D3O+OH<=>C7H131-3+HO2 6.090E+15 -1.1000 15720.0 !\AUTHOR: !\REF: C7H13-2D4O+OH<=>C7H132-4+HO2 7.030E+15 -1.2000 15890.0 !\AUTHOR: !\REF: C7H13-3D5O+OH<=>C7H133-5+HO2 7.030E+15 -1.2000 15890.0 !\AUTHOR: !\REF: C7H13-1D3O+CH3O<=>C7H131-3+CH3O2 5.950E+17 -1.6000 20480.0 !\AUTHOR: !\REF: C7H13-2D4O+CH3O<=>C7H132-4+CH3O2 6.860E+17 -1.8000 20650.0 !\AUTHOR: !\REF: C7H13-3D5O+CH3O<=>C7H133-5+CH3O2 6.860E+17 -1.8000 20650.0 !\AUTHOR: !\REF: C7H13-1D3O+C2H5O<=>C7H131-3+C2H5O2 3.890E+14 -0.7000 18330.0 !\AUTHOR: !\REF: C7H13-2D4O+C2H5O<=>C7H132-4+C2H5O2 4.490E+14 -0.9000 18490.0 !\AUTHOR: !\REF: C7H13-3D5O+C2H5O<=>C7H133-5+C2H5O2 4.490E+14 -0.9000 18490.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \8B. ERO_DECOMPOSITION \A \N \EA !REF:ESTIMIATED !______________________________________________________________________________ C7H13-1D3O<=>C2H3CHO+PC4H9 3.130E+19 -1.9000 10670.0 !\AUTHOR: !\REF: C7H13-2D4O<=>SC3H5CHO+NC3H7 3.130E+19 -1.9000 10670.0 !\AUTHOR: !\REF: C7H13-3D5O<=>C5D2Y1+C2H5 3.130E+19 -1.9000 10670.0 !\AUTHOR: !\REF: !______________________________________________________________________________ !\REACTIONCLASS: \9. E_UNIMOLECULAR_DECOMPOSITION \A \N \EA !REF: H. J. Curran, et al., Combust. Flame, 114, (1998) 149-177. !______________________________________________________________________________ C7H14-1<=>PC4H9+C3H5-A 3.170E+21 -1.6200 75330.0 !\AUTHOR: !\REF: C7H14-2<=>C4H71-3+NC3H7 3.735E+21 -1.7400 75710.0 !\AUTHOR: !\REF: C7H14-3<=>C5H91-3+C2H5 5.947E+21 -1.8500 75790.0 !\AUTHOR: !\REF: C7H14-3<=>C6H111-3+CH3 5.947E+21 -1.8500 76790.0 !\AUTHOR: !\REF: !------------------------------------------------------------------------------ !\ENDSUBMECH: \C7H14-1\C7H14-2\C7H14-3 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \X3. PRD_UNIMOLECULAR_DECOMPOSITION \A \N \EA !REF: ANALOGY TO SMALL ALDEHYDES !______________________________________________________________________________ C5D2Y1+O2<=>C5D2Y1-1R+HO2 1.200E+005 2.500 37560.0 C5D2Y1+OH<=>C5D2Y1-1R+H2O 2.000E+006 1.800 -1300.0 C5D2Y1+H<=>C5D2Y1-1R+H2 4.140E+009 1.120 2320.0 C5D2Y1+O<=>C5D2Y1-1R+OH 5.940E+012 0.000 1868.0 C5D2Y1+HO2<=>C5D2Y1-1R+H2O2 4.090E+004 2.500 10200.0 C5D2Y1+CH3<=>C5D2Y1-1R+CH4 2.890E-003 4.620 3210.0 C5D2Y1+CH3O<=>C5D2Y1-1R+CH3OH 1.000E+012 0.000 3300.0 C5D2Y1+CH3O2<=>C5D2Y1-1R+CH3O2H 4.090E+004 2.500 10200.0 C5D2Y1-1R=>C2H5+CO+C2H2 1.000E+011 0.000 9600.0 C6D2Y1+O2<=>C6D2Y1-1R+HO2 1.200E+005 2.500 37560.0 C6D2Y1+OH<=>C6D2Y1-1R+H2O 2.000E+006 1.800 -1300.0 C6D2Y1+H<=>C6D2Y1-1R+H2 4.140E+009 1.120 2320.0 C6D2Y1+O<=>C6D2Y1-1R+OH 5.940E+012 0.000 1868.0 C6D2Y1+HO2<=>C6D2Y1-1R+H2O2 4.090E+004 2.500 10200.0 C6D2Y1+CH3<=>C6D2Y1-1R+CH4 2.890E-003 4.620 3210.0 C6D2Y1+CH3O<=>C6D2Y1-1R+CH3OH 1.000E+012 0.000 3300.0 C6D2Y1+CH3O2<=>C6D2Y1-1R+CH3O2H 4.090E+004 2.500 10200.0 C6D2Y1-1R=>NC3H7+CO+C2H2 1.000E+011 0.000 9600.0 CH2O+CH2CHO<=>C3Y1-3OR 1.230E+011 0.000 7800.0 CH3CHO+CH2CHO<=>C4Y1-3OR 1.000E+011 0.000 6000.0 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \C7 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \AROMATIC !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \CORE_TO_AROMATIC_LINKERS !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \MISC \A \N \EA !______________________________________________________________________________ L-C6H4+H<=>C-C6H4+H 1.400E+054 -11.700 34500.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C-C6H4+H<=>C6H5 2.400E+060 -13.660 29500.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 L-C6H4+H<=>C6H5 1.700E+078 -19.720 31400.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C6H3+H<=>L-C6H4 3.400E+043 -9.010 12120.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 L-C6H4+H<=>C6H3+H2 1.330E+006 2.530 9240.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 L-C6H4+OH<=>C6H3+H2O 3.100E+006 2.000 430.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C6H2+H<=>C6H3 1.100E+030 -4.920 10800.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C6H3+H<=>C6H2+H2 3.000E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C6H3+OH<=>C6H2+H2O 4.000E+012 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 C6H3+H<=>C4H2+C2H2 2.800E+023 -2.550 10780.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !------------------------------------------------------------------------------ !\ENDSUBMECH: \CORE_TO_AROMATIC_LINKERS !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C6H6 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C6H5+H(+M)<=>C6H6(+M) 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:WANG ET AL. C&F, 110: 173. 1994 LOW/ 6.600E+075 -16.300 7000.0/ TROE/ 1.000E+000 1.000E-001 5.849E+002 6.113E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ FULVENE<=>C6H6 2.95E+31 -4.97 88470.0 !\AUTHOR: !\REF:PITZ2001 FULVENE<=>C6H5+H 8.511E+24 -2.505 113330.0 !\AUTHOR: !\REF:10ATM/MILLER&KLIPPENSTEIN, J.PHYS.CHEM.A, 2003, PP. 7783-7799 !______________________________________________________________________________ !\REACTIONCLASS: \R_CAT_ISO \A \N \EA !______________________________________________________________________________ C6H6+H<=>FULVENE+H 8.43E+32 -4.95 51244.0 !\AUTHOR: !\REF: 1997BUR/DVI505-514 !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C6H6+H<=>C6H5+H2 2.500E+014 0.000 16000.0 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H6+O2<=>C6H5+HO2 6.300E+013 0.000 60000.0 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H6+O<=>C6H5+OH 2.000E+013 0.000 14700.0 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C6H6+OH<=>C6H5+H2O 1.200E+000 4.100 -301.0 !\AUTHOR: !\REF:CHEN&BOZ J. PHYS. CHEM. A 108: 4632 - 4652 2004 C6H6+HO2<=>C6H5+H2O2 5.500E+012 0.000 28900.0 !\AUTHOR: C6H6+CH3<=>C6H5+CH4 7.320E+012 0.000 18920.0 !\AUTHOR: C6H5+CH2O<=>C6H6+HCO 8.550E+004 2.190 38.0 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C6H5+HCO<=>C6H6+CO 8.550E+004 2.190 38.0 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C6H5=>H+C4H2+C2H2 4.300E+012 0.620 77294.0 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION \A \N \EA !______________________________________________________________________________ C6H6+O<=>C6H5O+H 2.200E+013 0.000 4530.0 !\AUTHOR: !\REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) C6H6+OH<=>C6H5OH+H 1.320E+002 3.250 5590.0 !\AUTHOR: !\REF:TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 !______________________________________________________________________________ !\REACTIONCLASS: \R_HO2 \A \N \EA !______________________________________________________________________________ C6H5+HO2<=>C6H5O+OH 5.000E+012 0.000 0.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !______________________________________________________________________________ !\REACTIONCLASS: \R_O2 \A \N \EA !______________________________________________________________________________ C6H5+O2<=>C6H5O+O 2.600E+013 0.000 6120.0 !\AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. C6H5+O2<=>O-C6H4O2+H 3.000E+013 0.000 8980.0 !\AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. C6H5+O2<=>C6H5OO 1.860E+013 -0.220 -711.0 !\AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 C6H5OO<=>C6H5O+O 1.270E+015 -0.246 38536.0 !\AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 C6H5O+OH<=>C6H5OOH 2.000E+013 0.000 0.0 !\AUTHOR: !\REF:WKM ESTIMATED !------------------------------------------------------------------------------ !\ENDSUBMECH: \C6H6 !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C6H5OH !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C6H5O+H(+M)<=>C6H5OH(+M) 2.000E+014 0.000 0.0 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 LOW/ 1.000E+094 -21.840 13880.0/ TROE/ 4.300E-002 3.042E+002 6.000E+004 5.896E+003/ C6H4OH+H<=>C6H5OH 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH<=>C5H6+CO 4.310E+015 -0.610 74115.0 !\AUTHOR: !\REF:WKM A FACTOR *0.5 TO FIT PYROLYSIS DATA !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C6H5OH+H<=>C6H5O+H2 1.200E+014 0.000 12400.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+O2<=>C6H5O+HO2 1.000E+013 0.000 38800.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+O<=>C6H5O+OH 1.300E+013 0.000 2900.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+OH<=>C6H5O+H2O 1.400E+008 1.400 -960.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+HO2<=>C6H5O+H2O2 1.000E+012 0.000 10000.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+CH3<=>C6H5O+CH4 1.800E+011 0.000 7700.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+C3H5-A<=>C6H5O+C3H6 4.900E+011 0.000 9400.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+C4H5-I<=>C6H5O+C4H6 4.900E+011 0.000 9400.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+C6H5<=>C6H5O+C6H6 4.900E+012 0.000 4400.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+C6H5OO<=>C6H5O+C6H5OOH 1.330E+011 0.000 14000.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+H<=>C6H4OH+H2 1.700E+014 0.000 16000.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+O<=>C6H4OH+OH 2.000E+013 0.000 14700.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+OH<=>C6H4OH+H2O 1.400E+013 0.000 4600.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+HO2<=>C6H4OH+H2O2 4.000E+011 0.000 28900.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 C6H5OH+CH3<=>C6H4OH+CH4 2.000E+012 0.000 15000.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !______________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\O \A \N \EA !______________________________________________________________________________ C6H5OH+O<=>OC6H4OH+H 1.600E+013 0.000 3400.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !______________________________________________________________________________ !\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C6H5O<=>CO+C5H5 2.000E+011 0.000 43900.0 !\AUTHOR: !\REF:WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) !______________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !______________________________________________________________________________ C6H5O+H<=>CO+C5H6 1.000E+013 0.000 0.0 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5O+O<=>C5H5+CO2 1.000E+013 0.000 0.0 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 C6H5O+O<=>OC6H4OH 2.600E+010 0.470 800.0 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !______________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ C6H4OH+O2<=>OC6H4OH+O 2.100E+013 0.000 6100.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 OC6H4OH<=>C5H4OH+CO 7.400E+011 0.000 43800.0 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !______________________________________________________________________________ !\REACTIONCLASS: \R_O_PRODUCTS \A \N \EA !______________________________________________________________________________ C6H5O+O<=>P-C6H4O2+H 4.250E+013 0.000 0.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 C6H5O+O<=>O-C6H4O2+H 8.500E+013 0.000 0.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !______________________________________________________________________________ !\REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA !______________________________________________________________________________ C6H5O+HO2<=>O-OC6H5OJ+OH 2.000E+012 0.000 0.0 !\AUTHOR: !\REF:UP AND IT IS NOT SEEN IN THE EXPERIMENT P-C6H4O2+H<=>P-OC6H5OJ 4.000E+012 0.000 9740.0 !\AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 O-C6H4O2+H<=>O-OC6H5OJ 4.000E+012 0.000 6960.0 !\AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 !============================================================================== !\SUBSPECIES: O-C6H4O2\P-C6H4O2 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ O-C6H4O2<=>C5H4O+CO 1.000E+012 0.000 40000.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 P-C6H4O2<=>C5H4O+CO 3.700E+011 0.000 59000.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 P-C6H3O2+H<=>P-C6H4O2 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ P-C6H4O2+H<=>P-C6H3O2+H2 2.000E+012 0.000 8100.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 P-C6H4O2+O<=>P-C6H3O2+OH 1.400E+013 0.000 14700.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 P-C6H4O2+OH<=>P-C6H3O2+H2O 1.000E+006 2.000 4000.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ P-C6H4O2+H<=>C5H5O+CO 2.500E+013 0.000 4700.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 P-C6H4O2+O=>2CO+C2H2+CH2CO 3.000E+013 0.000 5000.0 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !______________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !______________________________________________________________________________ P-C6H3O2+H<=>2C2H2+2CO 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 P-C6H3O2+O=>C2H2+HCCO+2CO 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !============================================================================== !\ENDSUBSPECIES: \O-C6H4O2\P-C6H4O2 !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \C6H5OH !------------------------------------------------------------------------------ !------------------------------------------------------------------------------ !\SUBMECH: \C5H6 !------------------------------------------------------------------------------ !______________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !______________________________________________________________________________ C5H6+C2H3<=>C6H6+CH3 2.100E+067 -16.080 42460.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C5H5+H(+M)<=>C5H6(+M) 2.600E+014 0.000 0.0 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 LOW/ 4.400E+080 -18.280 12994.0/ TROE/ 6.800E-002 4.007E+002 4.136E+003 5.502E+003/ CO/ 1.50/ CO2/ 2.00/ H2O/ 6.00/ H2/ 2.00/ CH4/ 2.00/ C5H6(+M)<=>C3H4-A+C2H2(+M) 3.800E+017 0.000 104000.0 !\AUTHOR: !\REF:MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 LOW/ 1.000E+098 -22.250 126321.5/ TROE/ 1.441E-001 5.358E+000 3.284E+003 6.710E+009/ CO/ 1.50/ CO2/ 2.00/ H2O/ 6.00/ H2/ 2.00/ CH4/ 2.00/ C#CCVCCJ+H<=>C5H6 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C5H6+H<=>C5H5+H2 7.200E+013 0.000 3500.0 !\AUTHOR: !\REF:ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 C5H6+O2<=>C5H5+HO2 4.000E+013 0.000 37150.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+O<=>C5H5+OH 4.800E+004 2.710 1100.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+OH<=>C5H5+H2O 3.080E+006 2.000 0.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+HO2<=>C5H5+H2O2 1.100E+004 2.600 12900.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+CH3<=>C5H5+CH4 1.800E-001 4.000 0.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+HCO<=>C5H5+CH2O 1.080E+008 1.900 16000.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+C2H3<=>C5H5+C2H4 1.200E-001 4.000 0.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+C3H5-A<=>C5H5+C3H6 5.50E+10 0.00 5505 !\AUTHOR: !\1997BUR/DVI505-514 C5H6+C4H5-I<=>C5H5+C4H6 6.000E+012 0.000 0.0 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C5H6+C4H5-N<=>C5H5+C4H6 6.000E+012 0.000 0.0 !\AUTHOR: C5H6+C6H5<=>C5H5+C6H6 1.000E-001 4.000 0.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+C6H5O<=>C5H5+C6H5OH 3.160E+011 0.000 8000.0 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 C5H6+C5H5<=>C6H6+C4H5-N 5.000E+009 0.000 0.0 !\AUTHOR: !\REF:ON OTHER CONDITIONS. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ C5H6+H<=>C2H2+C3H5-A 1.548E+037 -6.180 32890.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+H<=>C5H7 2.400E+073 -17.850 31500.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+O<=>C5H5O+H 8.900E+012 -0.150 590.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DUP C5H6+O<=>C5H5O+H 5.600E+012 -0.060 200.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DUP C5H6+H<=>CVCCJCVC 1.100E+014 -0.160 3100.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H6+OH<=>CVCCJCVCOH 1.100E+013 -0.070 870.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 CVCCJCVCOH+O2<=>HOCVCCVO+CH2CHO 1.200E+036 -7.250 33600.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !============================================================================== !\SUBSPECIES: \C5H7 !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H7<=>CVCCJCVC 3.200E+015 0.000 39500.0 !\AUTHOR: !\REF:ARENDS ET AL. J PHYS CHEM 97: 7914 1993 CVCCJCVC<=>CVCCVCCJ 5.400E+011 -0.700 60.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\ CVCCVCCJ+H<=>CVCCVCC 2.300E+020 -1.600 3020.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) CVCCVCCJ+H(+M)<=>C5H81-3(+M) 2.00E+14 0.00 0.0 !\AUTHOR: LOW / 1.33E+60 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ CVCCJCVC+O2<=>C2H3CHO+CH2CHO 1.200E+036 -7.250 33600.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) CVCCJCVC+O<=>C2H3CHO+C2H3 2.000E+014 0.000 0.0 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !============================================================================== !\ENDSUBSPECIES: \C5H7 !============================================================================== !============================================================================== !\SUBSPECIES: \CVCCCVC !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL_CHEMACT \A \N \EA !______________________________________________________________________________ CVCCVCCJ+H<=>C4H5-N+CH3 2.900E+026 -2.180 36770.0 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C5H81-3+H<=>CVCCVCCJ+H2 7.000E+006 2.000 5000.0 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 C5H81-3+OH<=>CVCCVCCJ+H2O 7.000E+006 2.000 0.0 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ C5H81-3+H<=>C4H6+CH3 5.200E+071 -16.380 51000.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !______________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !______________________________________________________________________________ CVCCVCCJ+OH<=>CVCCVCCOH 1.500E+013 0.000 0.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) CVCCVCCJ+O2<=>CH2CHCHCHO+CH2O 8.200E+010 0.180 9140.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) CVCCVCCOH+H<=>C4H6+CH2OH 2.500E+034 -6.120 16250.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !============================================================================== !\ENDSUBSPECIES: \CVCCCVC !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA !______________________________________________________________________________ C5H7+O2<=>OC5H7O 8.900E+024 -3.800 20000.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC5H7O+O2<=>OC4H6O+HOCO 6.300E+005 -7.250 33600.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC4H6O+H<=>OC4H5O+H2 2.300E+010 1.050 3279.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC4H6O+OH<=>OC4H5O+H2O 3.500E+009 1.180 -447.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) OC4H5O+O2<=>O2CCHOOJ+C2H4 1.600E+045 -9.920 20670.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) O2CCHOOJ<=>HOCO+CO2 3.000E+013 0.000 4000.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C5H7+H<=>C5H6+H2 3.600E+012 0.000 0.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H7+O<=>C5H6+OH 1.000E+013 0.000 0.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H7+OH<=>C5H6+H2O 2.400E+013 0.000 0.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H6+HO2<=>C5H7+O2 1.300E+015 -1.070 9530.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !============================================================================== !\ENDSUBSPECIES: \C5H7 !============================================================================== !============================================================================== !\SUBSPECIES: \HOCVCCVO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ HOCVCCVO+OH<=>HOCVCCJVO+H2O 2.690E+010 0.760 -340.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) HOCVCCVO+HO2<=>HOCVCCJVO+H2O2 1.000E+012 0.000 11920.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) HOCVCCVO+CH3<=>HOCVCCJVO+CH4 3.980E+012 0.000 8700.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) HOCVCCVO+O<=>HOCVCCJVO+OH 7.180E+012 0.000 1389.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) HOCVCCVO+O2<=>HOCVCCJVO+HO2 2.000E+013 0.000 40700.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) HOCVCCVO+H<=>HOCVCCJVO+H2 2.600E+012 0.000 2600.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C2H2OH+CO<=>HOCVCCJVO 1.510E+011 0.000 4810.0 !\AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO !============================================================================== !\ENDSUBSPECIES: \HOCVCCVO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H5<=>C3H3+C2H2 1.980E+068 -15.000 124900.0 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 C#CCVCCJ<=>C5H5 8.000E+013 0.000 34058.3 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 C3H3+C2H2<=>C#CCVCCJ 4.110E+072 -18.200 45400.0 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 C#CCVCCJ+H<=>C5H6-L 1.000E+010 0.000 0.0 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) C5H6-L+O<=>C#CCVCCJ+OH 1.000E+010 0.000 0.0 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) C5H6-L+OH<=>C#CCVCCJ+H2O 1.000E+010 0.000 0.0 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA !______________________________________________________________________________ C5H5+HO2<=>C5H5O+OH 6.300E+029 -4.690 11650.0 !\AUTHOR: !\REF:RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 C5H5+O2<=>C4H4O+HCO 6.000E+018 -2.480 10970.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O<=>C4H5-N+CO 3.200E+013 -0.170 440.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+O<=>C5H4O+H 5.800E+013 -0.020 20.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+OH<=>C5H5OH 6.500E+014 -0.850 -2730.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DUP C5H5+OH<=>C5H5OH 1.100E+043 -8.760 18730.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DUP C5H5+OH<=>C5H5OH 1.100E+059 -13.080 33450.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 DUP C5H5+OH<=>C5H4OH+H 3.500E+057 -12.180 48350.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 C5H5+OH<=>C4H6+CO 4.000E+014 0.000 4500.0 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !============================================================================== !\SUBSPECIES: C5H5OH !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C5H4OH+H<=>C5H5OH 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C5H5OH+H<=>C5H5O+H2 4.000E+013 0.000 6094.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+O<=>C5H5O+OH 1.000E+013 0.000 4683.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+OH<=>C5H5O+H2O 1.000E+013 0.000 1697.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+HO2<=>C5H5O+H2O2 1.000E+013 0.000 15800.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+H<=>C5H4OH+H2 3.200E+012 0.000 0.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+O<=>C5H4OH+OH 4.700E+011 0.000 0.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+OH<=>C5H4OH+H2O 5.500E+012 0.000 1731.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5OH+HO2<=>C5H4OH+H2O2 3.600E+003 2.550 10531.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H5O<=>C5H4O+H 2.900E+032 -6.500 21220.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5O<=>C4H5-N+CO 1.100E+079 -19.620 66250.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H5O<=>CJVCCVCCVO 2.000E+013 0.000 14338.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H5O+O2<=>C5H4O+HO2 6.0E+10 0.0 1600.0 !\AUTHOR: !============================================================================== !\SUBSPECIES: CJVCCVCCVO !============================================================================== CJVCCVCCVO<=>CVCCVCCJVO 4.300E+011 -1.050 4118.0 !\AUTHOR: FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114: 149-177 (1998) C4H5-N+CO<=>CVCCVCCJVO 1.510E+011 0.000 4810.0 !\AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO CJVCCVCCVO<=>C2H2+CJVCCVO 3.000E+013 0.000 43710.0 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 CJVCCVO<=>C2H3CO 1.400E+009 0.980 32100.0 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 C2H2+HCO<=>CJVCCVO 7.770E+006 1.410 7755.0 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !============================================================================== !\ENDSUBSPECIES: CJVCCVCCVO !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C5H4OH+H<=>C5H4O+H2 2.100E+013 0.000 54000.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. C5H4OH+O2<=>C5H4O+HO2 3.000E+013 0.000 5000.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !============================================================================== !\SUBSPECIES: \C5H4O !============================================================================== !______________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !______________________________________________________________________________ C5H4O=>CO+C2H2+C2H2 5.700E+032 -6.760 68500.0 !\AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 DUP C5H4O=>CO+C2H2+C2H2 6.200E+041 -7.870 98700.0 !\AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 DUP C5H3O+H<=>C5H4O 1.000E+014 0.000 0.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !______________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !______________________________________________________________________________ C5H4O+H<=>C5H3O+H2 2.000E+012 0.000 8100.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. C5H4O+O<=>C5H3O+OH 1.400E+013 0.000 1470.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. C5H4O+OH<=>C5H3O+H2O 1.100E+008 1.420 1450.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !______________________________________________________________________________ C5H3O=>C2H2+CO+C2H 2.000E+013 0.000 51000.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !______________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !______________________________________________________________________________ C5H3O+O2=>CO2+C2H2+HCCO 9.700E+058 -13.470 38180.0 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !______________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !______________________________________________________________________________ C5H4O+H<=>C4H5-N+CO 2.100E+061 -13.270 40810.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) C5H4O+O<=>C4H4+CO2 1.000E+013 0.000 2000.0 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !============================================================================== !\ENDSUBSPECIES: \C5H4O !============================================================================== !============================================================================== !\ENDSUBSPECIES: \C5H5OH !============================================================================== !============================================================================== !\SUBSPECIES: \C4H4O !============================================================================== C4H4O+H<=>C3H5-A+CO 6.600E+013 -0.020 2740.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 DUP C4H4O+H<=>C3H5-A+CO 5.900E+006 2.000 1300.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 DUP C4H4O+O<=>CH2CHO+HCCO 3.000E+008 1.450 -860.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 C4H4O+OH<=>C3H5-A+CO2 3.000E+012 0.000 0.0 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 C4H4O+OH=>C2H2+HCCO+H2O 2.02E+13 0.0 5933.0 !\AUTHOR: !============================================================================== !\ENDSUBSPECIES: \C4H4O !============================================================================== !------------------------------------------------------------------------------ !\ENDSUBMECH: \C5H6 !------------------------------------------------------------------------------ ! END