!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\START_SPECIES_LIST !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ELEMENTS C H N O AR HE END !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SPECIES !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: DILUENTS !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: AR N2 HE !\END_SPECIES_MODULE: DILUENTS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \H2_O2 !\MODCOMMENTS: A. Keromnes, W.K. Metcalfe, K.A. Heufer, N. Donohoe, A.K. Das, C.J. Sung, J. Herzler, C. Naumann, P. Griebel, !\MODCOMMENTS: O. Mathieu, M.C. Krejci, E.L. Petersen, W.J. Pitz, H.J. Curran !\MODCOMMENTS: An Experimental and Detailed Chemical Kinetic Modelling Study of Hydrogen and Syngas Mixtures at Elevated Pressures" !\MODCOMMENTS: Combustion and Flame (2013) 160 995-1011. !\MODWARNINGS: !\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 !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: \CO \CH4 \CH3OH \CH2O !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CO !\MODCOMMENTS: A. Keromnes, W.K. Metcalfe, K.A. Heufer, N. Donohoe, A.K. Das, C.J. Sung, J. Herzler, C. Naumann, P. Griebel, !\MODCOMMENTS: O. Mathieu, M.C. Krejci, E.L. Petersen, W.J. Pitz, H.J. Curran !\MODCOMMENTS: An Experimental and Detailed Chemical Kinetic Modelling Study of Hydrogen and Syngas Mixtures at Elevated Pressures" !\MODCOMMENTS: Combustion and Flame (2013) 160 995-1011. !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: CO CO2 !\OXIDSPEC: HOCO !---------------------------------------------------------------------------------------------------------------------------------- ! C1--C2 Mechanism from: ! W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran ! A hierarchical and comparative kinetic modeling study of C1-C2 hydrocarbon and oxygenated fuels ! Int. J. Chem. Kinet. (2013) 45(10) 638-675. !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH4 !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: CH4 CH3 CH2 CH2(S) C CH CHV !\OXIDSPEC: CH3O2H CH3O2 CH2O2H !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH3OH ! U. Burke, W.K. Metcalfe, S.M. Burke, K.A. Heufer, P. Dagaut, H.J. Curran ! A Detailed Chemical Kinetic Modeling, Ignition Delay time and Jet-Stirred Reactor Study of Methanol Oxidation ! Combust. Flame (2016) 165 125-136. !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: CH3OH CH3O CH2OH !\OXIDSPEC: !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH2O ! C1--C2 Mechanism from: ! W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran ! A hierarchical and comparative kinetic modeling study of C1-C2 hydrocarbon and oxygenated fuels ! Int. J. Chem. Kinet. (2013) 45(10) 638-675. !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: CH2O HCO HCOH !\OXIDSPEC: HO2CHO HOCH2O2H HOCH2O2 OCH2O2H HOCH2O O2CHO HOCHO OCHO !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C1 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C2 !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: \C2H6 \CH3CHO \CH2CO \C2H4 \C2H2 \C2H5OH \CH3OCH3 \CH3OCHO !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H6 ! C1--C2 Mechanism from: ! W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran ! A hierarchical and comparative kinetic modeling study of C1-C2 hydrocarbon and oxygenated fuels ! Int. J. Chem. Kinet. (2013) 45(10) 638-675. !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: C2H6 C2H5 !\OXIDSPEC: C2H5O2H C2H5O2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H4 ! M.M. Kopp, N.S. Donato, E.L. Petersen, W.K. Metcalfe, S.M. Burke, H.J. Curran ! Ignition and oxidation of ethylene-air mixtures at elevated pressures. Part 1: Experimental results ! J. Propul. Power (2014) 30(3) 790-798. ! ! M.M. Kopp, E.L. Petersen, W.K. Metcalfe, S.M. Burke, H.J. Curran ! Ignition and oxidation of ethylene-air mixtures at elevated pressures. Part 2: chemical kinetics ! J. Propul. Power (2014) 30(3) 799-811. !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: C2H4 C2H3 !\OXIDSPEC: CHOCHO C2H3OOH C2H3OO CHCHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H2 !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: C2H2 C2H H2CC !\OXIDSPEC: !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H5OH ! G. Mittal, S.M. Burke, V.A. Davies, B. Parajuli, W.K. Metcalfe, H.J. Curran ! Autoignition of ethanol in a rapid compression machine ! Combust. Flame (2014) 161(5) 1164-1171. !---------------------------------------------------------------------------------------------------------------------------------- !\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 ! U. Burke, K.P. Somers, P. O'Toole, C.M. Zinner, N. Marquet, G. Bourque, E.L. Petersen, W.K. Metcalfe, Z. Serinyel, H.J. Curran ! An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures ! Combust. Flame (2015) 162(2) 315-330. !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: CH3OCH3 CH3OCH2 !\OXIDSPEC: CH3OCH2O2H CH3OCH2O2 CH2OCH2O2H O2CH2OCH2O2H HO2CH2OCHO OCH2OCHO HOCH2OCO CH3OCH2O !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH3OCHO ! U. Burke, K.P. Somers, P. O'Toole, C.M. Zinner, N. Marquet, G. Bourque, E.L. Petersen, W.K. Metcalfe, Z. Serinyel, H.J. Curran ! An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures ! Combust. Flame (2015) 162(2) 315-330. !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: CH3OCHO CH3OCO CH2OCHO !\OXIDSPEC: !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C3 !\MODCOMMENTS: !\MODWARNINGS: !\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 ! S.M. Burke, W.K. Metcalfe, O. Herbinet, F. Battin-Leclerc, F.M. Haas, J. Santner, F.L. Dryer, H.J. Curran ! An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors ! Combust. Flame (2014) 161(11) 2765-2784. ! ! S.M. Burke, U. Burke, O. Mathieu, I. Osorio, C. Keesee, A. Morones, E. Petersen, W. Wang, T. DeVerter, M. Oehlschlaeger, B. Rhodes, ! R. Hanson, D. Davidson, B. Weber, C-J. Sung, J. Santner, Y. Ju, F. Haas, F. Dryer, E. Volkov, E. Nilsson, A. Konnov, M. Alrefae, ! F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc ! An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements ! Combust. Flame (2015) 162(2) 296-314. !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: C3H6 C3H5-A C3H5-S C3H5-T CC3H6 !\OXIDSPEC: C3H5O CH2CHOCH2 CH3CHCHO AC4H7OOH C3H6OH1-2 CH3CHCO AC3H5OOH C3H6OH2-1 HOC3H6O2 !TQJC3H6OH TQC3H6OI QC3H5OHP CCY(COC)OH IQJC3H6OH IQC3H6OT CY(COC)COH CHOCOHCH3 CY(CCOC)OH !TQC3H5OHI TQC3H5OHIO2 TQC3H5OHIQ-I TQC3H5OHIQ-P C2H3COHOOH COHOOHCY(COC) OHCY(COCC)OOH !TQC3H5OHTO2 OHCOCOOHCH3 IQC3H5OHPJ IQC3H5OHPJO2 IQC3H5OTQ-I HO2CH2CHO IQC3H5OHQ-SJ SC3H5OH IC3H5OH C3H5OH CH2CCH2OH !CHOCOHCH2OOH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C3H4-A\C3H4-P ! S.M. Burke, W.K. Metcalfe, O. Herbinet, F. Battin-Leclerc, F.M. Haas, J. Santner, F.L. Dryer, H.J. Curran ! An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors ! Combust. Flame (2014) 161(11) 2765-2784. ! ! S.M. Burke, U. Burke, O. Mathieu, I. Osorio, C. Keesee, A. Morones, E. Petersen, W. Wang, T. DeVerter, M. Oehlschlaeger, B. Rhodes, ! R. Hanson, D. Davidson, B. Weber, C-J. Sung, J. Santner, Y. Ju, F. Haas, F. Dryer, E. Volkov, E. Nilsson, A. Konnov, M. Alrefae, ! F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc ! An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements ! Combust. Flame (2015) 162(2) 296-314. !---------------------------------------------------------------------------------------------------------------------------------- !\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 !\MODCOMMENTS: TC3H6OH/IC3H5Q/CH3COCHO ARE (?) C3 SPECIES BUT ARE UNIQUE TO I-C4H8 SO IS INCLUDED IN C4 MODULE !\MODWARNINGS: !\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 ! C-W. Zhou, Y. Li, E. O'Connor, K.P. Somers, S. Thion, C. Keesee, O. Mathieu, E.L. Petersen, T. A. DeVerter, M.A. Oehlschlaeger, ! G. Kukkadapu, C-J. Sung, M. Alrefae, F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc, J. Santner, Y. Ju, ! T. Held, F.M. Haas, F.L. Dryer, H.J. Curran, Comprehensive experimental and modeling study of isobutene oxidation ! Combust. Flame (2016) accepted. !---------------------------------------------------------------------------------------------------------------------------------- !\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 ! Y. Li, C-W. Zhou, K.P. Somers, K. Zhang, H.J. Curran ! The Oxidation of 2-Butene: A High Pressure Ignition Delay, Kinetic Modeling Study and Reactivity Comparison with Isobutene and 1-Butene ! Proc. Combust. Inst. (2017) submitted. !---------------------------------------------------------------------------------------------------------------------------------- !\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 IC4H6Q2-II C5H10-2 CC5H10 C6H10D24 C5H91-3 C5H92-4 C5H92-5 C5H91-4 C5H91-5 C5H9O2-4 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 !NEW 24092915 ADDED 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 ! C.-W. Zhou under development !---------------------------------------------------------------------------------------------------------------------------------- !\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 ! J. Bugler, B. Marks, O. Mathieu, R. Archuleta, A. Camou, C. Gregoire, K.A. Heufer, E.L. Petersen, H.J. Curran ! An Ignition Delay Time and Chemical Kinetic Modelling Study of the Pentane Isomers ! Combust. Flame (2016) 163(1) 136-156. ! ! J. Bugler, K.P. Somers, E.J. Silke, H.J. Curran ! Revisiting the kinetics and thermodynamics of the low-temperature oxidation pathways of alkanes: A case study of the three pentane isomers ! J. Phys. Chem. A (2015) 119(28) 7510-7527. ! !\MODCOMMENTS: !\MODWARNINGS: KPS, 22/07/2015 JBS PENTANE SPECIES LIST HAS TO BE ADDED AND COMBINED WITH CWS AC5H10 AS THERE ARE 1/2/3 SPECIES WHICH ARE IN BOTH MECHANISMS !\MODWARNINGS: SEARCH FOR "\\WARNING: DUPLICATED KINETICS" FOR MORE INFO. !\MODWARNINGS: Following species in C5 submech but are not C5 species: OCH2CHO CH2OCH2CHO C2H4OCHO C4H7O1-4 C4H7O2-1 !\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: \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 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C5 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C6 ! K. Zhang, C. Banyon, C. Togbe P. Dagaut, J. Bugler, H.J. Curran ! An experimental and kinetic modelling study of n-hexane oxidation ! Combust. Flame (2015) 162(11) 4194-4207 ! !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: \NC6H14 \C6H12-1\C6H12-2\C6H12-3 \NC5H11CHO \C6H10D13\C6H10D24 \C6H10-15 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C6H10D13\C6H10D24 !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: C6H10D24 !\OXIDSPEC: !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C6H101-5 !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: C6H101-5 C6H9-A !\OXIDSPEC: !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C6 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C8 !\MODCOMMENTS: IC4H7CHO IS UNIQUE DECOMPOSITION PRODUCT OF H15DE2M, SO IS NOT INCLUDED IN C4 MECHANISM YET. !\MODWARNINGS: !\MODSUBMECHS: \H15DE25DM !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \H15DE25DM ! C-W. Zhou, Y. Li, E. O'Connor, K.P. Somers, S. Thion, C. Keesee, O. Mathieu, E.L. Petersen, T. A. DeVerter, M.A. Oehlschlaeger, ! G. Kukkadapu, C-J. Sung, M. Alrefae, F. Khaled, A. Farooq, P. Dirrenberger, P-A. Glaude, F. Battin-Leclerc, J. Santner, Y. Ju, ! T. Held, F.M. Haas, F.L. Dryer, H.J. Curran, Comprehensive experimental and modeling study of isobutene oxidation ! Combust. Flame (2016) accepted. !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: H15DE25DM H15DE25DM-S H15DE25DM-A !\OXIDSPEC: H15DE25DM-AO H15DE25DM-SO H15DE2M-T IC4H7CHO !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \C8 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \AROMATIC !\MODCOMMENTS: !\MODWARNINGS: !\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 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \AROMATIC !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ END !\END_SPECIES_LIST !\END_SPECIES_LIST !\START_KINETICS_INPUT REACTIONS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \H2_O2 !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \H2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ H2+M<=>H+H+M +4.5770000E+019 -1.4000000E+000 +1.0440000E+005 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2 / 2.500 / H2O / 12.000 / CO / 1.900 / CO2 / 3.800 / HE / 0.830 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ !\SITE: \UNDEF H2+O<=>H+OH +5.0800000E+004 +2.6700000E+000 +6.2920000E+003 !\AUTHOR: AK !\REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) !\COMMENT: H2+OH<=>H+H2O +4.3800000E+013 +0.0000000E+000 +6.9900000E+003 !\AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK !\COMMENT !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \H2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \O2 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ O+O+M<=>O2+M +6.1650000E+015 -5.0000000E-001 +0.0000000E+000 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2 / 2.500 / H2O / 12.000 / AR / 0.830 / CO / 1.900 / CO2 / 3.800 / HE / 0.830 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ O2+H<=>O+OH +1.0400000E+014 +0.0000000E+000 +1.5286000E+004 !\AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309–316 !\COMMENT: 2 PARAMETER FIT !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \O2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \H2O !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ H+OH+M<=>H2O+M +3.5000000E+022 -2.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF: LI IJCK 36: 566–575, 2004 !\COMMENT:OPTIMISED TO FIT H2 AND CH4 FLAMES DATA H2 / 0.730 / H2O / 3.650 / CH4 / 2.000 / C2H6 / 3.000 / AR / 0.380 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ O+H2O<=>OH+OH +6.7000000E+007 +1.7040000E+000 +1.4986800E+004 !\AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ O+H+M<=>OH+M +4.7140000E+018 -1.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2 / 2.500 / H2O / 12.000 / AR / 0.750 / CO / 1.500 / CO2 / 2.000 / HE / 0.750 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !=========================================================================================================== !\SUBSPECIES: \OHV !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ H+O+M<=>OHV+M +1.5000000E+013 +0.0000000E+000 +5.9750000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: H2 / 1.000 / H2O / 6.500 / O2 / 0.400 / N2 / 0.400 / AR / 0.350 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \DEACTIVATION \A \N \EA !___________________________________________________________________________________________________________ OHV+H2O<=>OH+H2O +5.9300000E+012 +5.0000000E-001 -8.6000000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+H2<=>OH+H2 +2.9500000E+012 +5.0000000E-001 -4.4400000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+N2<=>OH+N2 +1.0800000E+011 +5.0000000E-001 -1.2420000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+OH<=>OH+OH +6.0100000E+012 +5.0000000E-001 -7.6400000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+H<=>OH+H +1.3100000E+012 +5.0000000E-001 -1.6700000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+AR<=>OH+AR +1.6900000E+012 +0.0000000E+000 +4.1350000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV<=>OH +1.4500000E+006 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+O2<=>OH+O2 +2.1000000E+012 +5.0000000E-001 -4.7800000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+CO2<=>OH+CO2 +2.7500000E+012 +5.0000000E-001 -9.6800000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+CO<=>OH+CO +3.2300000E+012 +5.0000000E-001 -7.8700000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+CH4<=>OH+CH4 +3.3600000E+012 +5.0000000E-001 -6.3500000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \OHV !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \H2O !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \H2O2 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ !H2O2(+H2O)<=>OH+OH(+H2O) 2.000E+012 0.900 48749.0 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2 !LOW/ 1.865E+025 -2.300 48749.0/ !TROE/ 5.100E-001 1.000E-030 1.000E+030/ H2O2(+M)<=>OH+OH(+M) +2.0000000E+012 +9.0000000E-001 +4.8749000E+004 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2, !\COMMENT: EFFICIENCIS OF H2O FROM THE SAME REF, LOW / +2.4900000E+024 -2.3000000E+000 +4.8749000E+004 / !LOW-PRESSURE-LIMIT TROE / +4.3000000E-001 +1.0000000E-030 +1.0000000E+030 / !TROE PARAMETERS H2O / 7.650 / CO2 / 1.600 / N2 / 1.500 / O2 / 1.200 / HE / 0.650 / H2O2 / 7.700 / H2 / 3.700 / CO / 2.800 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ H2O2+H<=>H2O+OH +2.4100000E+013 +0.0000000E+000 +3.9700000E+003 !\AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2O2+H<=>H2+HO2 +2.1500000E+010 +1.0000000E+000 +6.0000000E+003 !\AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 !\COMMENT: H2O2+O<=>OH+HO2 +9.5500000E+006 +2.0000000E+000 +3.9700000E+003 !\AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2O2+OH<=>H2O+HO2 +1.7400000E+012 +0.0000000E+000 +3.1800000E+002 !\AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 !\COMMENT: DUP H2O2+OH<=>H2O+HO2 +7.5900000E+013 +0.0000000E+000 +7.2690000E+003 !\AUTHOR: !\REF: !\COMMENT: DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ HO2+H<=>OH+OH +7.0790000E+013 +0.0000000E+000 +2.9500000E+002 !\AUTHOR: KPS !\REF: NOT A CLUE WHAT REFERENCE IS HERE AS MECHANISM IS A MESS !\COMMENT: WARNING HO2+H<=>H2+O2 +1.1402000E+010 +1.0827000E+000 +5.5378000E+002 !\AUTHOR: AK !\REF:MICHAEL SUTHERLAND 2000 !\COMMENT: HO2+O<=>OH+O2 +3.2500000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) OH+HO2<=>H2O+O2 +7.0000000E+012 +0.0000000E+000 -1.0929600E+003 !\AUTHOR: ?? !\REF: hong pci 2013 1015C !\COMMENT: WARNING DUP OH+HO2<=>H2O+O2 +4.5000000E+014 +0.0000000E+000 +1.0929600E+004 !\AUTHOR: !\REF: !\COMMENT: DUP HO2+HO2<=>H2O2+O2 +1.0000000E+014 +0.0000000E+000 +1.1040883E+004 !\AUTHOR: AK !\REF: hong pci 2013, kapel 2002 !\COMMENT: WARNING DUP HO2+HO2<=>H2O2+O2 +1.9000000E+011 +0.0000000E+000 -1.4089248E+003 !\AUTHOR: !\REF: !\COMMENT: DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ H+O2(+M)<=>HO2(+M) +4.6500000E+012 +4.4000000E-001 +0.0000000E+000 !\AUTHOR: AK !\REF:FERNANDES PCCP 2008 !COMMENT: Efficiencis of AR and HE derived from seperated reactions, LOW / +1.7370000E+019 -1.2300000E+000 +0.0000000E+000 / !LOW-PRESSURE-LIMIT TROE / +6.7000000E-001 +1.0000000E-030 +1.0000000E+030 +1.0000000E+030 / !TROE PARAMETERS H2 / 1.300 / CO / 1.900 / CO2 / 3.800 / HE / 0.640 / H2O / 10.000 / AR / 0.500 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: BATES ET AL. PCCP 3 (2001) 2337-2342 !\COMMENT: WARNING: HAS BEEN REMOVED FROM LATEST VERSION OF KZ MECHANISM !LOW/ 6.810E+018 -1.200 0.0/ !TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ ! !H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: ?? NOT WELL DEFINED IN MECHANISM?! !\COMMENT: WARNING: LPL OF ABOVE RATE CONSTANT OR THIS ONE HAS BEEN MULTIPLIED BY 1.5 !LOW/ 9.192E+018 -1.200 0.0/ !TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \H2O2 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C1 !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: CO, CH2O, CH4, !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CO !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ CO+O(+M)<=>CO2(+M) +1.3620000E+010 +0.0000000E+000 +2.3840000E+003 !\AUTHOR: ?? !\REF: MEULLER 99 * 0.76 LOW / +1.1730000E+024 -2.7900000E+000 +4.1910000E+003 / !LOW-PRESSURE-LIMIT H2 / 2.000 / H2O / 12.000 / CO / 1.750 / CO2 / 3.600 / AR / 0.700 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ CO+OH<=>CO2+H +7.0150000E+004 +2.0530000E+000 -3.5570000E+002 !\AUTHOR: ?? !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. !\COMMENT: DUP CO+OH<=>CO2+H +5.7570000E+012 -6.6400000E-001 +3.3180000E+002 !\AUTHOR: !\REF: !\COMMENT: DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA !___________________________________________________________________________________________________________ CO+HO2<=>CO2+OH +1.5700000E+005 +2.1800000E+000 +1.7940000E+004 !\AUTHOR: ?? !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ CO+O2<=>CO2+O +1.1190000E+012 +0.0000000E+000 +4.7700000E+004 !\AUTHOR: ?? !\REF: 86TSA/ HAM * 0.44 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \CO2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADIDTION\H \A \N \EA !___________________________________________________________________________________________________________ H+CO2<=>OCHO +7.5000000E+013 +0.0000000E+000 +2.9000000E+004 !\AUTHOR: ?? !\REF: CURRAN ESTIMATE !\COMMENT: WARNING !=========================================================================================================== !\ENDSUBSPECIES: \CO2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \HOCO !=========================================================================================================== HOCO<=>CO+OH +6.3000000E+032 -5.9600000E+000 +3.2470000E+004 !\AUTHOR: ?? !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 !\COMMENT: WARNING: RATE CONSTANTS FROM PRIVATE COMMUNICATION WITH JOHN BARKER. PLOG / +1.0000000E-003 +1.5500000E-008 +2.9300000E+000 +8.7680000E+003 / PLOG / +3.0000000E-003 +1.7700000E+003 +3.4000000E-001 +1.8076000E+004 / PLOG / +2.9600000E-002 +2.0200000E+013 -1.8700000E+000 +2.2755000E+004 / PLOG / +9.8700000E-002 +1.6800000E+018 -3.0500000E+000 +2.4323000E+004 / PLOG / +2.9610000E-001 +2.5000000E+024 -4.6300000E+000 +2.7067000E+004 / PLOG / +9.8690000E-001 +4.5400000E+026 -5.1200000E+000 +2.7572000E+004 / PLOG / +2.9607000E+000 +7.1200000E+028 -5.6000000E+000 +2.8535000E+004 / PLOG / +9.8690000E+000 +5.4800000E+029 -5.7000000E+000 +2.8899000E+004 / PLOG / +2.9607000E+001 +9.8900000E+031 -6.1900000E+000 +3.0518000E+004 / PLOG / +9.8690000E+001 +5.7400000E+033 -6.5300000E+000 +3.2068000E+004 / PLOG / +2.9607000E+002 +2.6100000E+033 -6.2900000E+000 +3.2231000E+004 / PLOG / +9.8690000E+002 +6.3000000E+032 -5.9600000E+000 +3.2470000E+004 / HOCO<=>CO2+H +1.8970000E+038 -8.0470000E+000 +3.4240000E+004 !\AUTHOR: ?? !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 !\COMMENT: WARNING: RATE CONSTANTS FROM PRIVATE COMMUNICATION WITH JOHN BARKER. PLOG / +1.0000000E-003 +4.7580000E+018 -3.8170000E+000 +1.7676000E+004 / PLOG / +3.0000000E-003 +2.2250000E+020 -4.1490000E+000 +1.9037000E+004 / PLOG / +9.9000000E-003 +7.5640000E+021 -4.4340000E+000 +2.0325000E+004 / PLOG / +2.9600000E-002 +9.1070000E+024 -5.1890000E+000 +2.2419000E+004 / PLOG / +9.8700000E-002 +3.1440000E+029 -6.3760000E+000 +2.5233000E+004 / PLOG / +2.9610000E-001 +1.1500000E+032 -7.0370000E+000 +2.6662000E+004 / PLOG / +9.8690000E-001 +1.0690000E+036 -8.1070000E+000 +2.9064000E+004 / PLOG / +2.9607000E+000 +2.4380000E+036 -8.1530000E+000 +2.9336000E+004 / PLOG / +9.8690000E+000 +6.6630000E+035 -7.9190000E+000 +2.9217000E+004 / PLOG / +2.9607000E+001 +1.7230000E+038 -8.5060000E+000 +3.1273000E+004 / PLOG / +9.8690000E+001 +3.0070000E+041 -9.2900000E+000 +3.3966000E+004 / PLOG / +2.9607000E+002 +6.7670000E+036 -7.8320000E+000 +3.1613000E+004 / PLOG / +9.8690000E+002 +1.8970000E+038 -8.0470000E+000 +3.4240000E+004 / !=========================================================================================================== !\ENDUBSPECIES: \HOCO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH4 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ CH3+H(+M)<=>CH4(+M) +1.2700000E+016 -6.3000000E-001 +3.8300000E+002 !\AUTHOR: ?? !\REF: GRI MECHANISM !\COMMENT: WARNING: WHAT IS REFERENCE FOR GRI MECHANISM? LOW / +2.4770000E+033 -4.7600000E+000 +2.4400000E+003 / !LOW-PRESSURE-LIMIT TROE / +7.8300000E-001 +7.4000000E+001 +2.9410000E+003 +6.9640000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CH4+H<=>CH3+H2 +6.1400000E+005 +2.5000000E+000 +9.5870000E+003 !\AUTHOR: !\REF: BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) !\COMMENT: CH4+O<=>CH3+OH +1.0200000E+009 +1.5000000E+000 +8.6000000E+003 !\AUTHOR: !\REF: !REF:GRI 3.0 !\COMMENT: WARNING: WHAT IS REFERENCE FOR GRI MECHANISM? CH4+OH<=>CH3+H2O +5.8300000E+004 +2.6000000E+000 +2.1900000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT ARE REFERENCES TO RATE CONSTANTS IN NIST? CH4+HO2<=>CH3+H2O2 +1.1300000E+001 +3.7400000E+000 +2.1010000E+004 !\AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: 1.695E+001 in AramcoMech1.3 (with Ax1.5) CH4+CH3O2<=>CH3+CH3O2H +9.6000000E-001 +3.7700000E+000 +1.7810000E+004 !\AUTHOR: !\REF: NEW FIT FROM HJC !\COMMENT: WARNING: WHAT IS SOURCE OF THIS RATE CONSTANT?? CH3+HO2<=>CH4+O2 +1.1600000E+005 +2.2300000E+000 -3.0220000E+003 !\AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279–286 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\CH2 \A \N \EA !___________________________________________________________________________________________________________ CH4+CH2<=>CH3+CH3 +2.4600000E+006 +2.0000000E+000 +8.2700000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING !=========================================================================================================== !\SUBSPECIES: \CH2(S) !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \DEACTIVATION \A \N \EA !___________________________________________________________________________________________________________ CH2(S)+N2<=>CH2+N2 +1.5000000E+013 +0.0000000E+000 +6.0000000E+002 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+AR<=>CH2+AR +9.0000000E+012 +0.0000000E+000 +6.0000000E+002 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+H2O<=>CH2+H2O +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+CO<=>CH2+CO +9.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+CO2<=>CH2+CO2 +7.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA !___________________________________________________________________________________________________________ CH2(S)+O2=>H+OH+CO +2.8000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+O2<=>CO+H2O +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+O<=>CO+H2 +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+O<=>HCO+H +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+H2<=>CH3+H +7.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+H<=>CH+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+OH<=>CH2O+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING CH2(S)+CO2<=>CH2O+CO +1.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING !=========================================================================================================== !\ENDSUBSPECIES: \CH2(S) !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \CH2 !=========================================================================================================== CH2+H(+M)<=>CH3(+M) +2.5000000E+016 -8.0000000E-001 +0.0000000E+000 !\AUTHOR: !\REF: LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: LOW / +3.2000000E+027 -3.1400000E+000 +1.2300000E+003 / !LOW-PRESSURE-LIMIT TROE / +6.8000000E-001 +7.8000000E+001 +1.9950000E+003 +5.5900000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA !___________________________________________________________________________________________________________ CH2+O2<=>HCO+OH +1.0600000E+013 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: CH2+O2=>CO2+H+H +2.6400000E+012 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: CH2+O=>CO+H+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: CH2+H<=>CH+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: CH2+OH<=>CH+H2O +1.1300000E+007 +2.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \CH2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \CHV !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \DEACTIVATION \A \N \EA !___________________________________________________________________________________________________________ CHV+AR<=>CH+AR +4.0000000E+011 +5.0000000E-001 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV+M<=>CH+M CHV+H2O<=>CH+H2O +5.3000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV+CO<=>CH+CO +2.4400000E+012 +5.0000000E-001 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV+CO2<=>CH+CO2 +2.4100000E-001 +4.3000000E+000 -1.6940000E+003 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV+O2<=>CH+O2 +2.4800000E+006 +2.1400000E+000 -1.7200000E+003 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV+H2<=>CH+H2 +1.4700000E+014 +0.0000000E+000 +1.3610000E+003 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV+CH4<=>CH+CH4 +1.7300000E+013 +0.0000000E+000 +1.6700000E+002 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV<=>CH +1.8600000E+006 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV+N2<=>CH+N2 +3.0300000E+002 +3.4000000E+000 -3.8100000E+002 !\AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: C+H+M<=>CHV+M +6.0000000E+014 +0.0000000E+000 +6.9400000E+003 !\AUTHOR: ?? !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA !___________________________________________________________________________________________________________ CH+O2<=>CO+OHV +4.0400000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: CH+O2<=>HCO+O +3.3000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: CH+O<=>CO+H +5.7000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) !\COMMENT: CH+H<=>C+H2 +1.1000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: CH+OH<=>HCO+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: CH+H2O<=>H+CH2O +1.7740000E+016 -1.2200000E+000 +2.3800000E+001 !\AUTHOR: !\REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) !\COMMENT: CH+CO2<=>HCO+CO +1.7000000E+012 +0.0000000E+000 +6.8500000E+002 !\AUTHOR: !\REF: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 !\COMMENT: X0.5 !=========================================================================================================== !\ENDSUBSPECIES: \CHV !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \C !=========================================================================================================== C+OH<=>CO+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: C+O2<=>CO+O +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \CH3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ CH3+O2(+M)<=>CH3O2(+M) +7.8120000E+009 +9.0000000E-001 +0.0000000E+000 !\AUTHOR: ?? !\REF: R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. !\COMMENT: LOW / +6.8500000E+024 -3.0000000E+000 +0.0000000E+000 / !LOW-PRESSURE-LIMIT TROE / +6.0000000E-001 +1.0000000E+003 +7.0000000E+001 +1.7000000E+003 / !TROE PARAMETERS CH3+O2<=>CH3O+O +7.5460000E+012 +0.0000000E+000 +2.8320000E+004 !\AUTHOR: ?? !\REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !\COMMENT: CH3+O2<=>CH2O+OH +2.6410000E+000 +3.2830000E+000 +8.1050000E+003 !\AUTHOR: ?? !\REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN !\COMMENT: WARNING: HAS THIS BEEN PUBLISHED? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ CH3+O<=>CH2O+H +5.5400000E+013 +5.0000000E-002 -1.3600000E+002 !\AUTHOR: !\REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ CH3+OH<=>CH2(S)+H2O +4.9360000E+014 -6.6900000E-001 -4.4580000E+002 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: ONLY INCLUDING TRANS HCOH FOR SIMPLICITY, PLOG / +1.0000000E-002 +4.9360000E+014 -6.6900000E-001 -4.4580000E+002 / PLOG / +1.0000000E-001 +1.2070000E+015 -7.7800000E-001 -1.7560000E+002 / PLOG / +1.0000000E+000 +5.2820000E+017 -1.5180000E+000 +1.7720000E+003 / PLOG / +1.0000000E+001 +4.7880000E+023 -3.1550000E+000 +7.0030000E+003 / PLOG / +1.0000000E+002 +8.4330000E+019 -1.9620000E+000 +8.2440000E+003 / CH3+OH<=>CH2O+H2 +3.5020000E+005 +1.4410000E+000 -3.2440000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: PLOG / +1.0000000E-002 +3.5020000E+005 +1.4410000E+000 -3.2440000E+003 / PLOG / +1.0000000E-001 +8.8540000E+005 +1.3270000E+000 -2.9750000E+003 / PLOG / +1.0000000E+000 +1.6500000E+007 +9.7300000E-001 -2.0100000E+003 / PLOG / +1.0000000E+001 +5.3740000E+009 +2.8700000E-001 +2.8000000E+002 / PLOG / +1.0000000E+002 +9.4940000E+018 -2.1990000E+000 +9.7690000E+003 / CH3+OH<=>CH2OH+H +1.6210000E+010 +9.6500000E-001 +3.2100000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: INCREASED BY FACTOR OF 2 PLOG / +1.0000000E-002 +1.6210000E+010 +9.6500000E-001 +3.2140000E+003 / PLOG / +1.0000000E-001 +1.8070000E+010 +9.5000000E-001 +3.2470000E+003 / PLOG / +1.0000000E+000 +4.6860000E+010 +8.3300000E-001 +3.5660000E+003 / PLOG / +1.0000000E+001 +1.5250000E+013 +1.3400000E-001 +5.6410000E+003 / PLOG / +1.0000000E+002 +3.5900000E+014 -1.8600000E-001 +8.6010000E+003 / CH3+OH<=>H+CH3O +1.1860000E+009 +1.0160000E+000 +1.1940000E+004 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: PLOG / +1.0000000E-002 +1.1860000E+009 +1.0160000E+000 +1.1940000E+004 / PLOG / +1.0000000E-001 +1.1880000E+009 +1.0160000E+000 +1.1940000E+004 / PLOG / +1.0000000E+000 +1.2300000E+009 +1.0110000E+000 +1.1950000E+004 / PLOG / +1.0000000E+001 +1.7980000E+009 +9.6500000E-001 +1.2060000E+004 / PLOG / +1.0000000E+002 +5.2420000E+010 +5.5100000E-001 +1.3070000E+004 / CH3+OH<=>HCOH+H2 +8.6740000E+008 +7.8700000E-001 -3.0460000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: PLOG / +1.0000000E-002 +8.6740000E+008 +7.8700000E-001 -3.0460000E+003 / PLOG / +1.0000000E-001 +3.1150000E+009 +6.3000000E-001 -2.6690000E+003 / PLOG / +1.0000000E+000 +1.5570000E+011 +1.5600000E-001 -1.3680000E+003 / PLOG / +1.0000000E+001 +1.7040000E+021 -2.6410000E+000 +6.4120000E+003 / PLOG / +1.0000000E+002 +7.2500000E+020 -2.4020000E+000 +9.6390000E+003 / CH3+OH<=>CH2+H2O +4.2930000E+004 +2.5680000E+000 +3.9978000E+003 !\AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+HO2 \A \N \EA !___________________________________________________________________________________________________________ CH3+HO2<=>CH3O+OH +1.0000000E+012 +2.6900000E-001 -6.8750000E+002 !\AUTHOR: ?? !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279–286 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \CH3 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \CH3O2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA !___________________________________________________________________________________________________________ CH3O2+O<=>CH3O+O2 +3.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: CH3O2+H<=>CH3O+OH +9.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: CH3O2+OH<=>CH3OH+O2 +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: CH3O2+HO2<=>CH3O2H+O2 +2.4700000E+011 +0.0000000E+000 -1.5700000E+003 !\AUTHOR: !\REF:LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) !\COMMENT: CH3O2+H2O2<=>CH3O2H+HO2 +2.4100000E+012 +0.0000000E+000 +9.9360000E+003 !\AUTHOR: !\REF:!REF:Tsang, W., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT: ADDED 29/07/2015 CH3O2+CH3<=>CH3O+CH3O +5.0800000E+012 +0.0000000E+000 -1.4110000E+003 !\AUTHOR: !\REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) !\COMMENT: CH3O2+CH3O2=>CH2O+CH3OH+O2 +3.1100000E+014 -1.6100000E+000 -1.0510000E+003 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: CH3O2+CH3O2=>O2+CH3O+CH3O +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ H2+CH3O2<=>H+CH3O2H +1.5000000E+014 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !___________________________________________________________________________________________________________ CH3O2H<=>CH3O+OH +6.3100000E+014 +0.0000000E+000 +4.2300000E+004 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: CH2O2H<=>CH2O+OH +9.0000000E+014 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: KPS: THIS REACTION WAS MOVED FROM THE C4 MECHANISM!! !=========================================================================================================== !\ENDSUBSPECIES: \CH3O2 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CH4 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH3OH !\MECHCOMMENTS: HCOH IS FORMED FROM CH3+OH, IT IS NOT NECESSARY FOR FORMALDEHYDE OXIDATION, AND MINOR FOR CH4/CH3OH !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ CH3OH(+M)<=>CH3+OH(+M) +2.0840000E+018 -6.1500000E-001 +9.2540600E+004 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT LOW / +1.5000000E+043 -6.9950000E+000 +9.7992200E+004 / !LOW-PRESSURE-LIMIT TROE / -4.7480000E-001 +3.5580000E+004 +1.1160000E+003 +9.0230000E+003 / !TROE PARAMETERS CH3OH(+M)<=>CH2(S)+H2O(+M) +3.1210000E+018 -1.0170000E+000 +9.1712000E+004 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT LOW / +1.4300000E+047 -8.2270000E+000 +9.9417100E+004 / !LOW-PRESSURE-LIMIT TROE / +2.5450000E+000 +3.2900000E+003 +4.7320000E+004 +4.7110000E+004 / !TROE PARAMETERS CH3OH(+M)<=>CH2OH+H(+M) +7.8960000E-003 +5.0380000E+000 +8.4467400E+004 !\AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT LOW / +3.3900000E+042 -7.2440000E+000 +1.0523030E+005 / !LOW-PRESSURE-LIMIT TROE / -7.3910000E+001 +3.7050000E+004 +4.1500000E+004 +5.2200000E+003 / !TROE PARAMETERS !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTIONS \A \N \EA !___________________________________________________________________________________________________________ CH3OH+H<=>CH3O+H2 +1.9900000E+005 +2.5600000E+000 +1.0300000E+004 !\AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !\COMMENT: WARNING INCOMPLETE REFERENCE CH3OH+H<=>CH2OH+H2 +3.0700000E+005 +2.5500000E+000 +5.4400000E+003 !\AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !\COMMENT: WARNING INCOMPLETE REFERENCE CH3OH+O<=>CH3O+OH +3.8800000E+004 +2.5000000E+000 +3.0800000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!\COMMENT: reduced by an order of magnitude from abstraction from the methyl site CH3OH+O<=>CH2OH+OH +3.8800000E+005 +2.5000000E+000 +3.0800000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: CH3OH+OH<=>CH3O+H2O +1.5000000E+002 +3.0300000E+000 -7.6300000E+002 !\AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 !\COMMENT: CH3OH+OH<=>CH2OH+H2O +3.0800000E+004 +2.6500000E+000 -8.0670000E+002 !\AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 !\COMMENT: !CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: Ultan removed 21/08/15 CH3OH+O2<=>CH3O+HO2 +3.5800000E+004 +2.2700000E+000 +4.2764500E+004 !\AUTHOR: !\REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 !\COMMENT:(above)reduced by an order of magnitude from abstraction from the methyl site due to increased bond strengths, Ultan added 21/08/15 CH3OH+O2<=>CH2OH+HO2 +3.5800000E+005 +2.2700000E+000 +4.2764500E+004 !\AUTHOR: !REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 !\COMMENT: Ultan added 21/08/15 !CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: WARNING: Ultan removed 21/08/15 CH3OH+HO2<=>CH3O+H2O2 +1.2200000E+012 +0.0000000E+000 +2.0070700E+004 !\AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !\COMMENT: CH3OH+HO2<=>CH2OH+H2O2 +3.2600000E+013 +0.0000000E+000 +1.8782200E+004 !\AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !\COMMENT: !CH3OH+CH3<=>CH3O+CH4 1.440E+001 3.100 6935.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!\COMMENT: Ultan removed 21/08/15 !CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: Ultan removed 21/08/15 CH3OH+CH3<=>CH2OH+CH4 +2.1300000E-001 +3.9530000E+000 +7.0551000E+003 !\AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !\COMMENT: Ultan added 21/08/15 CH3OH+CH3<=>CH3O+CH4 +3.2200000E+003 +2.4250000E+000 +8.5795000E+003 !\AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !\COMMENT: Ultan added 21/08/15 CH3OH+HCO<=>CH2OH+CH2O +9.6300000E+003 +2.9000000E+000 +1.3110000E+004 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: CH3OH+CH3O<=>CH2OH+CH3OH +3.0000000E+011 +0.0000000E+000 +4.0740000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: CH3OH+CH3O2<=>CH2OH+CH3O2H +1.8100000E+012 +0.0000000E+000 +1.3710000E+004 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !=========================================================================================================== !\SUBSPECIES: \CH2OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA !___________________________________________________________________________________________________________ CH2OH+O2<=>CH2O+HO2 +1.5100000E+015 -1.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). !\COMMENT: DUP CH2OH+O2<=>CH2O+HO2 +2.4100000E+014 +0.0000000E+000 +5.0170000E+003 !\AUTHOR: !\REF: !\COMMENT: DUP CH2OH+H<=>CH2O+H2 +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: CH2OH+HO2<=>CH2O+H2O2 +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). !\COMMENT: CH2OH+HCO<=>CH2O+CH2O +1.8000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) !\COMMENT: Ultan removed 21/08/15 CH2OH+HCO<=>CH3OH+CO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: WARNING, NO REF CH2OH+CH3O<=>CH2O+CH3OH +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). !\COMMENT: CH2OH+OH<=>H2O+CH2O +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: CH2OH+O<=>OH+CH2O +4.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: CH2OH+CH2OH<=>CH2O+CH3OH +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+HO2 \A \N \EA !___________________________________________________________________________________________________________ CH2OH+HO2<=>HOCH2O+OH +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?? !=========================================================================================================== !\ENDSUBSPECIES: \CH2OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \CH3O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA !___________________________________________________________________________________________________________ CH3O+O2<=>CH2O+HO2 +4.3800000E-019 +9.5000000E+000 -5.5010000E+003 !\AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) !\COMMENT: CH3O+H<=>CH2O+H2 +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:HOYERMANN ET AL., 18TH SYMPOSIUM !\COMMENT: CH3O+HO2<=>CH2O+H2O2 +3.0100000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: CH3O+CH3<=>CH2O+CH4 +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: NO REFERENCE !\COMMENT: WARNING: NO REFERENCE CH3O+CH3O<=>CH3OH+CH2O +6.0300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \CH3O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \HCOH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA !___________________________________________________________________________________________________________ HCOH+O2=>CO2+H+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: HCOH+O2<=>CO2+H2O +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: HCOH+O=>CO2+H+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: HCOH+O=>CO+OH+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: HCOH+H<=>CH2O+H +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: HCOH+OH<=>HCO+H2O +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV 1996 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \CH3O !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CH3OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH2O !\MECHCOMMENTS: THE REACTION OCHO+OH<=>HO2CHO SEEMS TO BE A DEAD END OF SORTS, HO2CHO HAS A LIMITED SET OF CONSUMPTION/CROSS-REACTIONS (KPS, 28/06/2015) !\MECHCOMMENTS: THE REACTION SEQUENCE H+CO2=OCHO=>PRODUCTS MEANS THAT THE THE CO/CH2O MECHANISMS ARE INEXTRICABLY LINKED "IN THEORY". I AM NOT SURE ABOUT "IN PRACTICE". (KPS, 28/06/2015) !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ HCO+H(+M)<=>CH2O(+M) +1.0900000E+012 +4.8000000E-001 -2.6000000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: LOW / +1.3500000E+024 -2.5700000E+000 +1.4250000E+003 / !LOW-PRESSURE-LIMIT TROE / +7.8240000E-001 +2.7100000E+002 +2.7550000E+003 +6.5700000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES CO+H2(+M)<=>CH2O(+M) +4.3000000E+007 +1.5000000E+000 +7.9600000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING: KPS NOT INDIVIDUALLY REFERENCED IN MECHANISM, ASSUMING IT'S FROM LASKIN ET AL. LOW / +5.0700000E+027 -3.4200000E+000 +8.4348000E+004 / !LOW-PRESSURE-LIMIT TROE / +9.3200000E-001 +1.9700000E+002 +1.5400000E+003 +1.0300000E+004 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CH2O+O2<=>HCO+HO2 +8.0700000E+015 +0.0000000E+000 +5.3420000E+004 !\AUTHOR: !\REF: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !\COMMENT: CH2O+O<=>HCO+OH +6.2600000E+009 +1.1500000E+000 +2.2600000E+003 !\AUTHOR: !\REF: CURRAN FIT TO NIST DATABASE !\COMMENT: CH2O+H<=>HCO+H2 +5.7400000E+007 +1.9000000E+000 +2.7400000E+003 !\AUTHOR: !\REF: IRDAM ET AL., IJCK 1993, 25, 285 !\COMMENT: CH2O+OH<=>HCO+H2O +7.8200000E+007 +1.6300000E+000 -1.0550000E+003 !\AUTHOR: !\REF: V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). !\COMMENT: CH2O+HO2<=>HCO+H2O2 +1.8800000E+004 +2.7000000E+000 +1.1520000E+004 !\AUTHOR: !\REF: J. PHYS. CHEM. A 109, 12027-12035, 2005 !\COMMENT: CH2O+CH3<=>HCO+CH4 +3.8300000E+001 +3.3600000E+000 +4.3120000E+003 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34, 3, 757-1397 2005 !\COMMENT: CH2O+O2CHO<=>HCO+HO2CHO +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF: ANALOGY WITH CH3O2+CH2O TSANG/ HAMPSON 1986 !\COMMENT: CH2O+OCHO<=>HCO+HOCHO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: CH2O+CH3O<=>HCO+CH3OH +6.6200000E+011 +0.0000000E+000 +2.2940000E+003 !\AUTHOR: !\REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). !\COMMENT: CH2O+CH3O2<=>HCO+CH3O2H +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ HCO+M<=>H+CO+M +5.7000000E+011 +6.6000000E-001 +1.4870000E+004 !\AUTHOR: !\REF: LI ET AL. IJCK 2007 !\COMMENT: X1.2 H2 / 2.000 / H2O / 6.000 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ HCO+O2<=>CO+HO2 +7.5800000E+012 +0.0000000E+000 +4.1000000E+002 !\AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) !\COMMENT: HCO+O<=>CO+OH +3.0200000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: HCO+H<=>CO+H2 +7.3400000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) !\COMMENT: HCO+OH<=>CO+H2O +3.0110000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: HCO+CH3<=>CH4+CO +2.6500000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) !\COMMENT: HCO+HCO<=>CH2O+CO +1.8000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA !___________________________________________________________________________________________________________ HCO+O<=>CO2+H +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: HCO+HO2=>CO2+H+OH +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: HCO+HCO=>H2+CO+CO +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ CH2O+H(+M)<=>CH2OH(+M) +5.4000000E+011 +4.5400000E-001 +3.6000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 LOW / +1.2700000E+032 -4.8200000E+000 +6.5300000E+003 / !LOW-PRESSURE-LIMIT TROE / +7.1870000E-001 +1.0300000E+002 +1.2910000E+003 +4.1600000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES CH3O(+M)<=>CH2O+H(+M) +6.8000000E+013 +0.0000000E+000 +2.6170000E+004 !\AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). LOW / +1.8670000E+025 -3.0000000E+000 +2.4307000E+004 / !LOW-PRESSURE-LIMIT TROE / +9.0000000E-001 +2.5000000E+003 +1.3000000E+003 +1.0000000E+099 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ CH2O+OH<=>HOCH2O +4.5000000E+015 -1.1000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:26TH INTL. COMBUSTION SYMP. P 497--504. !\COMMENT: HOCH2O<=>HOCHO+H +1.0000000E+014 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA !___________________________________________________________________________________________________________ CH2O+HO2<=>OCH2O2H +1.5000000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? OCH2O2H<=>HOCH2O2 +3.0000000E+011 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? HOCH2O2+HO2<=>HOCH2O2H+O2 +3.5000000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? HOCH2O+OH<=>HOCH2O2H +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ HCO+O2<=>O2CHO +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? !=========================================================================================================== !\SUBSPECIES: \HOCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ HOCHO<=>CO+H2O +2.4500000E+012 +0.0000000E+000 +6.0470000E+004 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !\COMMENT: HOCHO<=>CO2+H2 +2.9500000E+009 +0.0000000E+000 +4.8520000E+004 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ OCHO+HO2<=>HOCHO+O2 +3.5000000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? OCHO+H2O2<=>HOCHO+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA !___________________________________________________________________________________________________________ HOCHO+H=>H2+CO2+H +4.2400000E+006 +2.1000000E+000 +4.8680000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: HOCHO+H=>H2+CO+OH +6.0300000E+013 -3.5000000E-001 +2.9880000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: HOCHO+O=>CO+OH+OH +1.7700000E+018 -1.9000000E+000 +2.9750000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: HOCHO+OH=>H2O+CO2+H +2.6200000E+006 +2.0600000E+000 +9.1600000E+002 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: HOCHO+OH=>H2O+CO+OH +1.8500000E+007 +1.5100000E+000 -9.6200000E+002 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: HOCHO+CH3=>CH4+CO+OH +3.9000000E-007 +5.8000000E+000 +2.2000000E+003 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: HOCHO+HO2=>H2O2+CO+OH +1.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ OCHO+OH<=>HO2CHO +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WHAT IS SOURCE OF RATE CONSTANT? !=========================================================================================================== !\ENDSUBSPECIES: \HOCHO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CH2O !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \C1 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C2 !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H6 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ CH3+CH3(+M)<=>C2H6(+M) +2.2770000E+015 -6.9000000E-001 +1.7490000E+002 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT: LOW / +8.0540000E+031 -3.7500000E+000 +9.8160000E+002 / !LOW-PRESSURE-LIMIT TROE / +0.0000000E+000 +5.7000000E+002 +1.0000000E+030 +1.0000000E+030 / !TROE PARAMETERS H2O / 5.000 / CO / 2.000 / CO2 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES C2H5+H(+M)<=>C2H6(+M) +5.2100000E+017 -9.9000000E-001 +1.5800000E+003 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT: LOW / +1.9900000E+041 -7.0800000E+000 +6.6850000E+003 / !LOW-PRESSURE-LIMIT TROE / +8.4200000E-001 +1.2500000E+002 +2.2190000E+003 +6.8820000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C2H6+O2<=>C2H5+HO2 +6.0300000E+013 +0.0000000E+000 +5.1870000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: C2H6+O<=>C2H5+OH +3.5500000E+006 +2.4000000E+000 +5.8300000E+003 !\AUTHOR: !\REF: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) !\COMMENT: C2H6+H<=>C2H5+H2 +1.1500000E+008 +1.9000000E+000 +7.5300000E+003 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT: C2H6+OH<=>C2H5+H2O +1.4800000E+007 +1.9000000E+000 +9.5000000E+002 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS ORIGINAL SOURCE OF NIST DATA? C2H6+HO2<=>C2H5+H2O2 +3.4600000E+001 +3.6100000E+000 +1.6920000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: C2H6+CH<=>C2H5+CH2 +1.1000000E+014 +0.0000000E+000 -2.6000000E+002 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: C2H6+CH2(S)<=>C2H5+CH3 +1.2000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/ CI, AUTUMN 1988 !\COMMENT: WARNING: SOURCE SEEMS DATED C2H6+CH3<=>C2H5+CH4 +5.5500000E-004 +4.7200000E+000 +3.2310000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: C2H6+CH3O<=>C2H5+CH3OH +2.4100000E+011 +0.0000000E+000 +7.0900000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: C2H6+CH3O2<=>C2H5+CH3O2H +1.9400000E+001 +3.6400000E+000 +1.7100000E+004 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995–1003 !\COMMENT: C2H6+C2H5O2<=>C2H5+C2H5O2H +8.6000000E+000 +3.7600000E+000 +1.7200000E+004 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995–1003 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ C2H4+H(+M)<=>C2H5(+M) +9.5690000E+008 +1.4630000E+000 +1.3550000E+003 !\AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\COMMENT: :HP AND LP LIMIT*0.7 LOW / +1.4190000E+039 -6.6420000E+000 +5.7690000E+003 / !LOW-PRESSURE-LIMIT TROE / -5.6900000E-001 +2.9900000E+002 -9.1470000E+003 +1.5240000E+002 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C2H5+H<=>C2H4+H2 +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 !\COMMENT: WHAT IS SOURCE OF ORIGINAL DATA? EXPERIMENT? THEORY? C2H4+C2H4<=>C2H5+C2H3 +4.8200000E+014 +0.0000000E+000 +7.1530000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: C2H5+CH3<=>CH4+C2H4 +1.1800000E+004 +2.4500000E+000 -2.9210000E+003 !\AUTHOR: !\REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C2H5+O<=>CH3CHO+H +1.1000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 !\COMMENT: C2H5+HO2<=>C2H5O+OH +1.1000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\COMMENT: C2H5+CH3O2<=>C2H5O+CH3O +8.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ CH3+CH3<=>H+C2H5 +4.7400000E+012 +1.0500000E-001 +1.0664300E+004 !\AUTHOR: !\REF:STEWART ET AL C&F 1989 !\COMMENT: PLOG / +1.0000000E-002 +4.7400000E+012 +1.0500000E-001 +1.0664300E+004 / PLOG / +1.0000000E-001 +2.5700000E+013 -9.6000000E-002 +1.1406100E+004 / PLOG / +1.0000000E+000 +3.1000000E+014 -3.6200000E-001 +1.3372500E+004 / PLOG / +1.0000000E+001 +2.1500000E+010 +8.8500000E-001 +1.3532500E+004 / PLOG / +1.0000000E+002 +1.0320000E+002 +3.2300000E+000 +1.1236100E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ C2H5+O2<=>C2H5O2 +3.3980000E+053 -1.3900000E+001 +9.2790000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +3.3980000E+053 -1.3900000E+001 +9.2790000E+003 / PLOG / +1.0000000E+000 +9.3620000E+059 -1.5280000E+001 +1.4240000E+004 / PLOG / +1.0000000E+001 +1.2620000E+060 -1.4910000E+001 +1.6240000E+004 / C2H5+O2<=>C2H4O2H +2.1030000E+034 -9.0100000E+000 +5.4440000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +2.1030000E+034 -9.0100000E+000 +5.4440000E+003 / PLOG / +1.0000000E+000 +4.8840000E+033 -8.3100000E+000 +7.7100000E+003 / PLOG / +1.0000000E+001 +1.7050000E+045 -1.1490000E+001 +1.4590000E+004 / C2H5+O2<=>C2H4+HO2 +2.0940000E+009 +4.9000000E-001 -3.9140000E+002 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +2.0940000E+009 +4.9000000E-001 -3.9140000E+002 / PLOG / +1.0000000E+000 +1.8430000E+007 +1.1300000E+000 -7.2060000E+002 / PLOG / +1.0000000E+001 +7.5610000E+014 -1.0100000E+000 +4.7490000E+003 / !C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 !\AUTHOR: !\REF:\COMMENT: RMVD BECAUSE THIS WILL NEVER BE USED BY CHEMKIIN !DUP C2H5+O2<=>C2H4O1-2+OH +1.3030000E+003 +1.9300000E+000 -5.0270000E+002 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +1.3030000E+003 +1.9300000E+000 -5.0270000E+002 / PLOG / +1.0000000E+000 +2.4380000E+002 +2.1800000E+000 -6.2500000E+001 / PLOG / +1.0000000E+001 +4.6210000E+009 +1.5000000E-001 +5.4090000E+003 / C2H5+O2<=>CH3CHO+OH +4.9080000E-006 +4.7600000E+000 +2.5430000E+002 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +4.9080000E-006 +4.7600000E+000 +2.5430000E+002 / PLOG / +1.0000000E+000 +6.8030000E-002 +3.5700000E+000 +2.6430000E+003 / PLOG / +1.0000000E+001 +8.2650000E+002 +2.4100000E+000 +5.2850000E+003 / C2H4O2H<=>C2H5O2 +2.6530000E-016 +6.9600000E+000 +2.3960000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +2.6530000E-016 +6.9600000E+000 +2.3960000E+003 / PLOG / +1.0000000E+000 +1.0640000E+041 -1.0100000E+001 +2.6030000E+004 / PLOG / +1.0000000E+001 +1.2030000E+036 -8.1300000E+000 +2.7020000E+004 / C2H5O2<=>CH3CHO+OH +1.2370000E+035 -9.4200000E+000 +3.6360000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +1.2370000E+035 -9.4200000E+000 +3.6360000E+004 / PLOG / +1.0000000E+000 +1.6870000E+036 -9.2200000E+000 +3.8700000E+004 / PLOG / +1.0000000E+001 +2.5200000E+041 -1.0200000E+001 +4.3710000E+004 / C2H5O2<=>C2H4+HO2 +1.7820000E+032 -7.1000000E+000 +3.2840000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +1.7820000E+032 -7.1000000E+000 +3.2840000E+004 / PLOG / +1.0000000E+000 +2.7010000E+037 -8.4700000E+000 +3.5840000E+004 / PLOG / +1.0000000E+001 +1.9800000E+038 -8.4600000E+000 +3.7900000E+004 / C2H5O2<=>C2H4O1-2+OH +5.7780000E+045 -1.1900000E+001 +4.1120000E+003 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +5.7780000E+045 -1.1900000E+001 +4.1120000E+003 / PLOG / +1.0000000E+000 +1.9160000E+043 -1.0750000E+001 +4.2400000E+004 / PLOG / +1.0000000E+001 +3.9650000E+043 -1.0460000E+001 +4.5580000E+004 / C2H4O2H<=>C2H4O1-2+OH +8.9590000E+038 -9.4000000E+000 +2.0660000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +8.9590000E+038 -9.4000000E+000 +2.0660000E+004 / PLOG / +1.0000000E+000 +1.2240000E+037 -8.3200000E+000 +2.1460000E+004 / PLOG / +1.0000000E+001 +8.8480000E+030 -6.0800000E+000 +2.0660000E+004 / C2H4O2H<=>C2H4+HO2 +3.9180000E+040 -1.0200000E+001 +2.2250000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +3.9180000E+040 -1.0200000E+001 +2.2250000E+004 / PLOG / +1.0000000E+000 +6.8250000E+040 -9.6100000E+000 +2.3840000E+004 / PLOG / +1.0000000E+001 +3.9800000E+034 -7.2500000E+000 +2.3250000E+004 / C2H4O2H<=>CH3CHO+OH +5.8190000E+026 -7.9700000E+000 +2.0860000E+004 !\AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415–4427 !\COMMENT: PLOG / +4.0000000E-002 +5.8190000E+026 -7.9700000E+000 +2.0860000E+004 / PLOG / +1.0000000E+000 +5.5200000E+034 -9.8800000E+000 +2.6230000E+004 / PLOG / +1.0000000E+001 +1.1880000E+034 -9.0200000E+000 +2.9210000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ H2+C2H5O2<=>H+C2H5O2H +1.5000000E+014 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \C2H5O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C2H5O2+HO2<=>C2H5O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: C2H5O2+CH2O<=>C2H5O2H+HCO +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: C2H5O2+CH4<=>C2H5O2H+CH3 +1.8100000E+011 +0.0000000E+000 +1.8480000E+004 !\AUTHOR: !\REF:BASED ON CH4+CH3O2 !\COMMENT: WARNING: C2H5O2+CH3OH<=>C2H5O2H+CH2OH +1.8100000E+012 +0.0000000E+000 +1.3710000E+004 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !___________________________________________________________________________________________________________ C2H5O2H<=>C2H5O+OH +6.3100000E+014 +0.0000000E+000 +4.2300000E+004 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995–1003 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C2H5O2H !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H4O1-2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C2H4O1-2<=>CH3+HCO +3.6300000E+013 +0.0000000E+000 +5.7200000E+004 !\AUTHOR: !\REF:LIFSHITZ ET AL. 1983 !\COMMENT: C2H4O1-2<=>CH3CHO +7.4070000E+012 +0.0000000E+000 +5.3800000E+004 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DATA? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C2H4O1-2+H<=>C2H3O1-2+H2 +8.0000000E+013 +0.0000000E+000 +9.6800000E+003 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: C2H4O1-2+OH<=>C2H3O1-2+H2O +1.7800000E+013 +0.0000000E+000 +3.6100000E+003 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: C2H4O1-2+HO2<=>C2H3O1-2+H2O2 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY?? C2H4O1-2+CH3<=>C2H3O1-2+CH4 +1.0700000E+012 +0.0000000E+000 +1.1830000E+004 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH +1.2000000E+011 +0.0000000E+000 +6.7500000E+003 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY?? C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY?? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA !---------------------------------------------------------------------------------------------------------------------------------- C2H3O1-2<=>CH3CO +8.5000000E+014 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: C2H3O1-2<=>CH2CHO +1.0000000E+014 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C2H4O1-2 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C2H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H4 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C2H3+H(+M)<=>C2H4(+M) +6.0800000E+012 +2.7000000E-001 +2.8000000E+002 !\AUTHOR: !\REF:GRI 3.0 !\COMMENT: LOW / +1.4000000E+030 -3.8600000E+000 +3.3200000E+003 / !LOW-PRESSURE-LIMIT TROE / +7.8200000E-001 +2.0750000E+002 +2.6630000E+003 +6.0950000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES C2H4(+M)<=>H2+H2CC(+M) +8.0000000E+012 +4.4000000E-001 +8.8770000E+004 !\AUTHOR: !\REF:GRI !\COMMENT: WARNING: IS THIS FROM SAME VERSION OF GRI AS ABOVE? IF NOT FALL-OFF EFFECTS MAY BE INCORRECT. LOW / +7.0000000E+050 -9.3100000E+000 +9.9860000E+004 / !LOW-PRESSURE-LIMIT TROE / +7.3450000E-001 +1.8000000E+002 +1.0350000E+003 +5.4170000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C2H4+O2<=>C2H3+HO2 +4.2200000E+013 +0.0000000E+000 +5.7623100E+004 !\AUTHOR: !\REF:CHECK EFFECT!\!\!\!\!\ !\COMMENT: WARNING: SOURCE OF REFERENCE IS CONFUSING C2H4+H<=>C2H3+H2 +5.0700000E+007 +1.9300000E+000 +1.2950000E+004 !\AUTHOR: !\REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) !\COMMENT: C2H4+OH<=>C2H3+H2O +2.2300000E+004 +2.7450000E+000 +2.2155000E+003 !\AUTHOR: !\REF: FROM STANFORD !\COMMENT: WARNING: SOURCE OF RATE CONSTANT IS UNCLEAR C2H4+CH3O<=>C2H3+CH3OH +1.2000000E+011 +0.0000000E+000 +6.7500000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: C2H4+CH3O2<=>C2H3+CH3O2H +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION !\COMMENT: WKM 22/ 04/ 2010 WARNING: WHAT IS JUSTIFICATION FOR THIS RATE CONSTANT? WHY WAS IT SUGGESTED? C2H4+C2H5O2<=>C2H3+C2H5O2H +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION !\COMMENT: WKM 22/ 04/ 2010 WARNING: WHAT IS JUSTIFICATION FOR THIS RATE CONSTANT? WHY WAS IT SUGGESTED? C2H4+CH3CO3<=>C2H3+CH3CO3H +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: C2H4+CH3<=>C2H3+CH4 +9.7600000E+002 +2.9470000E+000 +1.5148000E+004 !\AUTHOR: !\REF: WARNING REFERENCE UNCLEAR !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNCLEAR IN MECHANISM DUP C2H4+CH3<=>C2H3+CH4 +8.1300000E-005 +4.4170000E+000 +8.8358000E+003 !\AUTHOR: !\REF: !\COMMENT: DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C2H4+O<=>CH3+HCO +7.4530000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !\COMMENT: MAKING BRANCHING RATIO 55:45 WARNING: C2H4+O<=>CH2CHO+H +6.0980000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !\COMMENT: MAKING BRANCHING RATIO 55:45 WARNING: CH+CH4<=>C2H4+H +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). !\COMMENT: CH2(S)+CH3<=>C2H4+H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV ESTIMATE. !\COMMENT: WARNING: IS RATE CONSTANT MOST UP TO DATE? WHAT IS ESTIMATE BA !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ C2H4+OH<=>CH3+CH2O +5.3500000E+000 +2.9200000E+000 -1.7327000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: PLOG / +1.0000000E-002 +5.3500000E+000 +2.9200000E+000 -1.7327000E+003 / PLOG / +2.5000000E-002 +3.1900000E+001 +2.7100000E+000 -1.1723000E+003 / PLOG / +1.0000000E-001 +5.5500000E+002 +2.3600000E+000 -1.8080000E+002 / PLOG / +1.0000000E+000 +1.7800000E+005 +1.6800000E+000 +2.0605000E+003 / PLOG / +1.0000000E+001 +2.3700000E+009 +5.6000000E-001 +6.0067000E+003 / PLOG / +1.0000000E+002 +2.7600000E+013 -5.0000000E-001 +1.1455100E+004 / C2H4+OH<=>CH3CHO+H +2.3700000E-007 +5.3000000E+000 -2.0506000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: PLOG / +1.0000000E-002 +2.3700000E-007 +5.3000000E+000 -2.0506000E+003 / PLOG / +2.5000000E-002 +8.7300000E-005 +4.5700000E+000 -6.1800000E+002 / PLOG / +1.0000000E-001 +4.0300000E-001 +3.5400000E+000 +1.8817000E+003 / PLOG / +1.0000000E+000 +2.3800000E-002 +3.9100000E+000 +1.7227000E+003 / PLOG / +1.0000000E+001 +8.2500000E+008 +1.0100000E+000 +1.0507300E+004 / PLOG / +1.0000000E+002 +6.8000000E+009 +8.1000000E-001 +1.3867300E+004 / C2H4+OH<=>C2H3OH+H +1.0400000E+004 +2.6000000E+000 +4.1210000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: PLOG / +1.0000000E-002 +1.0400000E+004 +2.6000000E+000 +4.1210000E+003 / PLOG / +2.5000000E-002 +1.0700000E+004 +2.6000000E+000 +4.1290000E+003 / PLOG / +1.0000000E-001 +1.5200000E+004 +2.5600000E+000 +4.2383000E+003 / PLOG / +1.0000000E+000 +3.1900000E+005 +2.1900000E+000 +5.2556000E+003 / PLOG / +1.0000000E+001 +1.9400000E+008 +1.4300000E+000 +7.8288000E+003 / PLOG / +1.0000000E+002 +8.5500000E+010 +7.5000000E-001 +1.1490800E+004 / C2H4+OH<=>PC2H4OH +1.7400000E+043 -1.0461000E+001 +7.6987000E+003 !\AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: PLOG / +1.0000000E-002 +1.7400000E+043 -1.0461000E+001 +7.6987000E+003 / PLOG / +2.5000000E-002 +3.2500000E+037 -8.6290000E+000 +5.2147000E+003 / PLOG / +1.0000000E-001 +1.8400000E+035 -7.7500000E+000 +4.9089000E+003 / PLOG / +1.0000000E+000 +2.5600000E+036 -7.7520000E+000 +6.9461000E+003 / PLOG / +1.0000000E+001 +3.7000000E+033 -6.5730000E+000 +7.6059000E+003 / PLOG / +1.0000000E+002 +1.1200000E+026 -4.1010000E+000 +5.7570000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ALKENE_RO2_CYC_ETH_RO \A \N \EA !___________________________________________________________________________________________________________ C2H4+HO2<=>C2H4O1-2+OH +3.3450000E+012 +0.0000000E+000 +1.7190000E+004 !\AUTHOR: !\REF:BAULCH AND COBOS !\COMMENT: A*1.5" C2H4+CH3O2<=>C2H4O1-2+CH3O +2.8200000E+012 +0.0000000E+000 +1.7110000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? C2H4+C2H5O2<=>C2H4O1-2+C2H5O +2.8200000E+012 +0.0000000E+000 +1.7110000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? !=========================================================================================================== !\SUBSPECIES: \C2H3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ C2H2+H(+M)<=>C2H3(+M) +1.7100000E+010 +1.2660000E+000 +2.7090000E+003 !\AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\COMMENT: LOW / +6.3460000E+031 -4.6640000E+000 +3.7800000E+003 / !LOW-PRESSURE-LIMIT TROE / +7.8800000E-001 -1.0200000E+004 +1.0000000E-030 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ C2H3+O2<=>C2H3OO +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 ! !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.5500000E+024 -5.4500000E+000 +9.6620000E+003 / PLOG / +1.0000000E-001 +3.4800000E+056 -1.5010000E+001 +1.9160000E+004 / PLOG / +3.1600000E-001 +1.2500000E+064 -1.6970000E+001 +2.1290000E+004 / PLOG / +1.0000000E+000 +3.3400000E+061 -1.5790000E+001 +2.0150000E+004 / PLOG / +3.1600000E+000 +7.3400000E+053 -1.3110000E+001 +1.7300000E+004 / PLOG / +1.0000000E+001 +4.1600000E+048 -1.1210000E+001 +1.6000000E+004 / PLOG / +3.1600000E+001 +2.3300000E+043 -9.3800000E+000 +1.4810000E+004 / PLOG / +1.0000000E+002 +3.4100000E+039 -8.0400000E+000 +1.4360000E+004 / DUP C2H3+O2<=>C2H3OO +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.7800000E-009 +4.1500000E+000 -4.7070000E+003 / PLOG / +1.0000000E-001 +2.3600000E+022 -4.5200000E+000 +2.8390000E+003 / PLOG / +3.1600000E-001 +2.0000000E+026 -5.4300000E+000 +2.7250000E+003 / PLOG / +1.0000000E+000 +6.1300000E+028 -5.8900000E+000 +3.1540000E+003 / PLOG / +3.1600000E+000 +2.1400000E+029 -5.8000000E+000 +3.5200000E+003 / PLOG / +1.0000000E+001 +3.4800000E+028 -5.3700000E+000 +3.6360000E+003 / PLOG / +3.1600000E+001 +3.3200000E+027 -4.9500000E+000 +3.6100000E+003 / PLOG / +1.0000000E+002 +1.0300000E+027 -4.7200000E+000 +3.6800000E+003 / DUP C2H3+O2<=>CHCHO+OH +2.8400000E+014 -8.0000000E-001 +7.2320000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +3.9100000E+011 -1.1000000E-001 +2.1310000E+003 / PLOG / +1.0000000E-001 +1.1300000E+009 +5.5000000E-001 +4.6000000E+001 / PLOG / +3.1600000E-001 +8.4600000E+008 +5.6000000E-001 +7.0000000E-001 / PLOG / +1.0000000E+000 +2.7500000E+014 -1.8300000E+000 +4.6000000E+000 / PLOG / +3.1600000E+000 +2.5800000E+020 -2.8400000E+000 +7.5300000E+003 / PLOG / +1.0000000E+001 +9.1800000E+014 -2.2600000E+000 -4.0000000E-001 / PLOG / +3.1600000E+001 +6.1100000E+025 -4.2100000E+000 +1.3050000E+004 / PLOG / +1.0000000E+002 +1.6500000E+030 -5.3500000E+000 +1.8430000E+004 / DUP C2H3+O2<=>CHCHO+OH +2.8400000E+014 -8.0000000E-001 +7.2320000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +9.9100000E+011 -6.6000000E-001 -6.0000000E-001 / PLOG / +1.0000000E-001 +6.9400000E+014 -1.1600000E+000 +4.5420000E+003 / PLOG / +3.1600000E-001 +2.7900000E+013 -7.2000000E-001 +3.4790000E+003 / PLOG / +1.0000000E+000 +4.9900000E+011 -1.4000000E-001 +1.9950000E+003 / PLOG / +3.1600000E+000 +2.3500000E+010 +2.3000000E-001 +1.5730000E+003 / PLOG / +1.0000000E+001 +1.7000000E+014 -8.2000000E-001 +4.4500000E+003 / PLOG / +3.1600000E+001 +1.4200000E+011 +5.0000000E-002 +3.7740000E+003 / PLOG / +1.0000000E+002 +3.1700000E+011 -2.0000000E-002 +5.3380000E+003 / DUP C2H3+O2<=>CH2CHO+O +1.7600000E+012 +1.5000000E-001 +4.2050000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +7.8800000E+020 -2.6700000E+000 +6.7420000E+003 / PLOG / +1.0000000E-001 +7.7200000E+020 -2.6700000E+000 +6.7130000E+003 / PLOG / +3.1600000E-001 +9.8700000E+020 -2.7000000E+000 +6.7240000E+003 / PLOG / +1.0000000E+000 +7.1000000E+020 -2.6500000E+000 +6.4890000E+003 / PLOG / +3.1600000E+000 +4.5000000E+020 -2.5300000E+000 +6.4060000E+003 / PLOG / +1.0000000E+001 +1.7600000E+023 -3.2200000E+000 +8.6970000E+003 / PLOG / +3.1600000E+001 +3.1400000E+025 -3.7700000E+000 +1.1530000E+004 / PLOG / +1.0000000E+002 +1.0200000E+026 -3.8000000E+000 +1.3910000E+004 / DUP C2H3+O2<=>CH2CHO+O +1.7600000E+012 +1.5000000E-001 +4.2050000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.3600000E+010 +6.2000000E-001 -2.7760000E+002 / PLOG / +1.0000000E-001 +1.4200000E+010 +6.2000000E-001 -2.4770000E+002 / PLOG / +3.1600000E-001 +1.6600000E+010 +6.0000000E-001 -1.6250000E+002 / PLOG / +1.0000000E+000 +2.0200000E+010 +5.8000000E-001 +3.8400000E+001 / PLOG / +3.1600000E+000 +9.7500000E+009 +6.7000000E-001 +2.4800000E+002 / PLOG / +1.0000000E+001 +7.3400000E+009 +7.2000000E-001 +7.7810000E+002 / PLOG / +3.1600000E+001 +1.5700000E+009 +9.2000000E-001 +1.2190000E+003 / PLOG / +1.0000000E+002 +7.8500000E+007 +1.2800000E+000 +1.4010000E+003 / DUP C2H3+O2<=>C2H2+HO2 +6.4900000E+006 +1.5000000E+000 +5.2180000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.0800000E+007 +1.2800000E+000 +3.3220000E+003 / PLOG / +1.0000000E-001 +7.7500000E+006 +1.3300000E+000 +3.2160000E+003 / PLOG / +3.1600000E-001 +1.2100000E+007 +1.2700000E+000 +3.3110000E+003 / PLOG / +1.0000000E+000 +2.1500000E+007 +1.1900000E+000 +3.3670000E+003 / PLOG / +3.1600000E+000 +1.1300000E+008 +1.0000000E+000 +3.6950000E+003 / PLOG / +1.0000000E+001 +1.3100000E+011 +1.2000000E-001 +5.8720000E+003 / PLOG / +3.1600000E+001 +1.1900000E+009 +8.2000000E-001 +5.6170000E+003 / PLOG / +1.0000000E+002 +1.0600000E+017 -1.4500000E+000 +1.2230000E+004 / DUP C2H3+O2<=>C2H2+HO2 +6.4900000E+006 +1.5000000E+000 +5.2180000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +4.7600000E+001 +2.7500000E+000 -7.9640000E+002 / PLOG / +1.0000000E-001 +5.1600000E+001 +2.7300000E+000 -7.6830000E+002 / PLOG / +3.1600000E-001 +5.5500000E+001 +2.7300000E+000 -6.5850000E+002 / PLOG / +1.0000000E+000 +4.6000000E+001 +2.7600000E+000 -4.9280000E+002 / PLOG / +3.1600000E+000 +3.7500000E+000 +3.0700000E+000 -6.0100000E+002 / PLOG / +1.0000000E+001 +5.4800000E+000 +3.0700000E+000 +8.5700000E+001 / PLOG / +3.1600000E+001 +4.4700000E+008 +0.0000000E+000 +9.5500000E+002 / PLOG / +1.0000000E+002 +2.0200000E+001 +2.9400000E+000 +1.8470000E+003 / DUP !\DUP\PDEPP C2H3+O2<=>CHOCHO+H +3.0800000E+012 -2.6000000E-001 +3.2770000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +4.7900000E+014 -1.0300000E+000 +9.1200000E+002 / PLOG / +1.0000000E-001 +5.0300000E+014 -1.0400000E+000 +9.2250000E+002 / PLOG / +3.1600000E-001 +6.4300000E+014 -1.0700000E+000 +9.8290000E+002 / PLOG / +1.0000000E+000 +3.7300000E+015 -1.2900000E+000 +1.4410000E+003 / PLOG / +3.1600000E+000 +2.4400000E+018 -2.1300000E+000 +3.2340000E+003 / PLOG / +1.0000000E+001 +1.3000000E+015 -1.0900000E+000 +2.3930000E+003 / PLOG / +3.1600000E+001 +3.5700000E+033 -6.5000000E+000 +1.4910000E+004 / PLOG / +1.0000000E+002 +3.2800000E+031 -5.7600000E+000 +1.6250000E+004 / DUP C2H3+O2<=>CHOCHO+H +3.0800000E+012 -2.6000000E-001 +3.2770000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +2.8000000E-004 +4.0400000E+000 -7.0190000E+003 / PLOG / +1.0000000E-001 +3.4500000E-004 +4.0100000E+000 -6.9780000E+003 / PLOG / +3.1600000E-001 +9.7300000E-004 +3.8900000E+000 -6.7680000E+003 / PLOG / +1.0000000E+000 +4.9800000E-001 +3.1500000E+000 -5.4960000E+003 / PLOG / +3.1600000E+000 +1.3400000E+005 +1.6700000E+000 -2.9310000E+003 / PLOG / +1.0000000E+001 +4.5000000E+015 -3.0800000E+000 -4.8360000E+003 / PLOG / +3.1600000E+001 +3.8400000E+010 +2.2000000E-001 +9.4130000E+002 / PLOG / +1.0000000E+002 +2.7500000E+008 +8.3000000E-001 +8.5760000E+002 / DUP C2H3+O2<=>CH2CO+OH +1.1700000E+003 +2.4300000E+000 +7.0740000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +8.6600000E+002 +2.4100000E+000 +6.0610000E+003 / PLOG / +1.0000000E-001 +8.9100000E+002 +2.4100000E+000 +6.0780000E+003 / PLOG / +3.1600000E-001 +9.4300000E+002 +2.4000000E+000 +6.1120000E+003 / PLOG / +1.0000000E+000 +1.0600000E+003 +2.3900000E+000 +6.1800000E+003 / PLOG / +3.1600000E+000 +1.0900000E+003 +2.3800000E+000 +6.1790000E+003 / PLOG / +1.0000000E+001 +1.3900000E+003 +2.3600000E+000 +6.0740000E+003 / PLOG / +3.1600000E+001 +2.4900000E+006 +1.4200000E+000 +8.4800000E+003 / PLOG / +1.0000000E+002 +1.6600000E+010 +3.6000000E-001 +1.2010000E+004 / DUP C2H3+O2<=>CH2CO+OH +1.1700000E+003 +2.4300000E+000 +7.0740000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.8200000E-001 +3.1200000E+000 +1.3310000E+003 / PLOG / +1.0000000E-001 +2.0700000E-001 +3.1100000E+000 +1.3830000E+003 / PLOG / +3.1600000E-001 +2.7100000E-001 +3.0800000E+000 +1.4960000E+003 / PLOG / +1.0000000E+000 +5.2600000E-001 +3.0100000E+000 +1.7770000E+003 / PLOG / +3.1600000E+000 +1.3700000E+000 +2.9000000E+000 +2.2250000E+003 / PLOG / +1.0000000E+001 +4.1900000E-001 +2.9300000E+000 +2.0520000E+003 / PLOG / +3.1600000E+001 +1.1900000E-004 +4.2100000E+000 +2.0430000E+003 / PLOG / +1.0000000E+002 +1.3000000E-003 +3.9700000E+000 +3.4140000E+003 / DUP C2H3+O2<=>CH2O+HCO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +2.4900000E+036 -7.6000000E+000 +1.2640000E+004 / PLOG / +1.0000000E-001 +2.4300000E+036 -7.6000000E+000 +1.2610000E+004 / PLOG / +3.1600000E-001 +1.9500000E+036 -7.5700000E+000 +1.2490000E+004 / PLOG / +1.0000000E+000 +2.7300000E+035 -7.3200000E+000 +1.1820000E+004 / PLOG / +3.1600000E+000 +1.4300000E+036 -7.4700000E+000 +1.2460000E+004 / PLOG / +1.0000000E+001 +5.1800000E+035 -7.2000000E+000 +1.3430000E+004 / PLOG / +3.1600000E+001 +3.1900000E+020 -2.5700000E+000 +5.5780000E+003 / PLOG / +1.0000000E+002 +2.7300000E+033 -6.2800000E+000 +1.6000000E+004 / DUP C2H3+O2<=>CH2O+HCO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +4.5400000E+015 -1.2800000E+000 +5.1530000E+002 / PLOG / +1.0000000E-001 +4.5900000E+015 -1.2800000E+000 +5.1300000E+002 / PLOG / +3.1600000E-001 +4.8100000E+015 -1.2900000E+000 +5.2060000E+002 / PLOG / +1.0000000E+000 +6.0800000E+015 -1.3100000E+000 +6.4570000E+002 / PLOG / +3.1600000E+000 +9.4500000E+015 -1.3600000E+000 +1.0660000E+003 / PLOG / +1.0000000E+001 +2.5600000E+015 -1.1800000E+000 +1.4290000E+003 / PLOG / +3.1600000E+001 +1.0300000E+069 -1.9230000E+001 +1.4760000E+004 / PLOG / +1.0000000E+002 +4.2100000E+010 +1.9000000E-001 +8.3060000E+002 / DUP C2H3+O2=>CH2O+H+CO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +5.8200000E+036 -7.6000000E+000 +1.2640000E+004 / PLOG / +1.0000000E-001 +5.6600000E+036 -7.6000000E+000 +1.2610000E+004 / PLOG / +3.1600000E-001 +4.5500000E+036 -7.5700000E+000 +1.2490000E+004 / PLOG / +1.0000000E+000 +6.3600000E+035 -7.3200000E+000 +1.1820000E+004 / PLOG / +3.1600000E+000 +3.3500000E+036 -7.4700000E+000 +1.2460000E+004 / PLOG / +1.0000000E+001 +1.2100000E+036 -7.2000000E+000 +1.3430000E+004 / PLOG / +3.1600000E+001 +7.4300000E+020 -2.5700000E+000 +5.5780000E+003 / PLOG / +1.0000000E+002 +6.3600000E+033 -6.2800000E+000 +1.6000000E+004 / DUP C2H3+O2=>CH2O+H+CO +1.1600000E+016 -1.1300000E+000 +3.7910000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.0600000E+016 -1.2800000E+000 +5.1530000E+002 / PLOG / +1.0000000E-001 +1.0700000E+016 -1.2800000E+000 +5.1300000E+002 / PLOG / +3.1600000E-001 +1.1300000E+016 -1.2900000E+000 +5.2060000E+002 / PLOG / +1.0000000E+000 +1.4200000E+016 -1.3100000E+000 +6.4570000E+002 / PLOG / +3.1600000E+000 +2.2000000E+016 -1.3600000E+000 +1.0660000E+003 / PLOG / +1.0000000E+001 +5.9800000E+015 -1.1800000E+000 +1.4290000E+003 / PLOG / +3.1600000E+001 +2.3900000E+069 -1.9230000E+001 +1.4760000E+004 / PLOG / +1.0000000E+002 +9.8100000E+010 +1.9000000E-001 +8.3060000E+002 / DUP C2H3+O2<=>CO+CH3O +3.0900000E+013 -8.9000000E-001 +3.6820000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +8.1900000E+018 -2.6600000E+000 +3.2010000E+003 / PLOG / +1.0000000E-001 +4.0600000E+014 -1.3200000E+000 +8.8580000E+002 / PLOG / +3.1600000E-001 +4.3400000E+014 -1.3300000E+000 +9.0060000E+002 / PLOG / +1.0000000E+000 +1.0300000E+011 -3.3000000E-001 -7.4780000E+002 / PLOG / +3.1600000E+000 +1.8900000E+012 -3.0000000E+000 -8.9950000E+003 / PLOG / +1.0000000E+001 +1.9300000E+024 -5.6300000E+000 +1.8000000E+000 / PLOG / +3.1600000E+001 +1.1000000E+018 -2.2200000E+000 +5.1780000E+003 / PLOG / +1.0000000E+002 +5.7900000E+032 -6.4500000E+000 +1.6810000E+004 / DUP C2H3+O2<=>CO+CH3O +3.0900000E+013 -8.9000000E-001 +3.6820000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.2900000E+009 +1.8000000E-001 -1.7170000E+003 / PLOG / +1.0000000E-001 +5.9900000E+011 -2.9300000E+000 -9.5640000E+003 / PLOG / +3.1600000E-001 +2.9100000E+011 -2.9300000E+000 -1.0120000E+004 / PLOG / +1.0000000E+000 +5.7700000E+021 -3.5400000E+000 +4.7720000E+003 / PLOG / +3.1600000E+000 +4.9900000E+015 -1.6200000E+000 +1.8490000E+003 / PLOG / +1.0000000E+001 +9.3300000E+016 -1.9600000E+000 +3.3240000E+003 / PLOG / +3.1600000E+001 +1.0200000E+072 -2.0690000E+001 +1.5860000E+004 / PLOG / +1.0000000E+002 +1.1000000E+009 +3.1000000E-001 +1.0240000E+003 / DUP C2H3+O2<=>CO2+CH3 +6.1600000E+013 -1.0500000E+000 +3.7430000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +2.3700000E+035 -7.7600000E+000 +1.2630000E+004 / PLOG / +1.0000000E-001 +1.7300000E+035 -7.7200000E+000 +1.2520000E+004 / PLOG / +3.1600000E-001 +4.4700000E+034 -7.5500000E+000 +1.2140000E+004 / PLOG / +1.0000000E+000 +7.2500000E+031 -6.7000000E+000 +1.0440000E+004 / PLOG / +3.1600000E+000 +3.6300000E+035 -7.7500000E+000 +1.2830000E+004 / PLOG / +1.0000000E+001 +2.0900000E+035 -7.5300000E+000 +1.4050000E+004 / PLOG / +3.1600000E+001 +3.8400000E+018 -2.4400000E+000 +5.4080000E+003 / PLOG / +1.0000000E+002 +1.2100000E+032 -6.3200000E+000 +1.6190000E+004 / DUP C2H3+O2<=>CO2+CH3 +6.1600000E+013 -1.0500000E+000 +3.7430000E+003 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +6.2700000E+013 -1.1600000E+000 +4.0630000E+002 / PLOG / +1.0000000E-001 +6.2400000E+013 -1.1600000E+000 +4.0140000E+002 / PLOG / +3.1600000E-001 +6.1200000E+013 -1.1600000E+000 +3.9700000E+002 / PLOG / +1.0000000E+000 +5.3200000E+013 -1.1400000E+000 +4.4670000E+002 / PLOG / +3.1600000E+000 +1.4500000E+014 -1.2600000E+000 +9.8770000E+002 / PLOG / +1.0000000E+001 +5.0200000E+013 -1.1100000E+000 +1.4090000E+003 / PLOG / +3.1600000E+001 +1.4000000E+070 -2.0110000E+001 +1.5430000E+004 / PLOG / +1.0000000E+002 +9.2100000E+008 +2.5000000E-001 +8.5530000E+002 / DUP C2H3OO<=>CHCHO+OH +5.8900000E+036 -7.1000000E+000 +5.1440000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +3.6400000E+049 -1.2130000E+001 +6.7420000E+004 / PLOG / +1.0000000E-001 +1.4400000E+036 -9.9200000E+000 +4.1220000E+004 / PLOG / +3.1600000E-001 +4.1800000E+040 -1.0530000E+001 +4.3670000E+004 / PLOG / +1.0000000E+000 +3.7900000E+046 -1.0720000E+001 +5.1900000E+004 / PLOG / +3.1600000E+000 +1.6000000E+049 -1.1240000E+001 +5.4150000E+004 / PLOG / +1.0000000E+001 +2.3800000E+051 -1.1640000E+001 +5.6980000E+004 / PLOG / +3.1600000E+001 +2.0000000E+054 -1.2220000E+001 +6.1840000E+004 / PLOG / +1.0000000E+002 +9.5400000E+195 -5.2270000E+001 +1.6350000E+005 / DUP C2H3OO<=>CHCHO+OH +5.8900000E+036 -7.1000000E+000 +5.1440000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.1700000E+056 -1.4810000E+001 +6.0700000E+004 / PLOG / +1.0000000E-001 +2.3200000E+040 -9.3900000E+000 +5.0420000E+004 / PLOG / +3.1600000E-001 +1.6100000E+043 -9.9900000E+000 +5.0290000E+004 / PLOG / +1.0000000E+000 +2.3300000E+124 -3.6770000E+001 +7.0100000E+004 / PLOG / +3.1600000E+000 +1.8800000E+103 -2.9490000E+001 +6.5410000E+004 / PLOG / +1.0000000E+001 +5.9600000E+086 -2.3810000E+001 +6.2170000E+004 / PLOG / +3.1600000E+001 +1.5100000E+057 -1.3940000E+001 +5.5390000E+004 / PLOG / +1.0000000E+002 +1.7900000E+034 -6.4000000E+000 +5.0000000E+004 / DUP C2H3OO<=>CH2CHO+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +2.7000000E+180 -4.8190000E+001 +1.6930000E+005 / PLOG / +1.0000000E-001 +3.9000000E+038 -8.6900000E+000 +4.2770000E+004 / PLOG / +3.1600000E-001 +4.5700000E+047 -1.1210000E+001 +4.7050000E+004 / PLOG / +1.0000000E+000 +7.6200000E+081 -2.1280000E+001 +6.5080000E+004 / PLOG / +3.1600000E+000 +1.8600000E+068 -1.6830000E+001 +6.0680000E+004 / PLOG / +1.0000000E+001 +2.0200000E+055 -1.2690000E+001 +5.5840000E+004 / PLOG / +3.1600000E+001 +1.1100000E+053 -1.1790000E+001 +5.6690000E+004 / PLOG / +1.0000000E+002 +4.3000000E+048 -1.0310000E+001 +5.6090000E+004 / DUP C2H3OO<=>CH2CHO+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.4700000E+030 -6.6400000E+000 +4.1110000E+004 / PLOG / +1.0000000E-001 +9.6500000E-012 +5.9600000E+000 +2.2890000E+004 / PLOG / +3.1600000E-001 +3.9500000E+022 -3.7100000E+000 +3.6270000E+004 / PLOG / +1.0000000E+000 +2.3900000E+033 -6.6200000E+000 +4.1280000E+004 / PLOG / +3.1600000E+000 +6.3700000E+031 -5.9600000E+000 +4.1260000E+004 / PLOG / +1.0000000E+001 +2.1300000E+029 -5.1000000E+000 +4.0710000E+004 / PLOG / +3.1600000E+001 +4.6600000E+027 -4.5000000E+000 +4.0530000E+004 / PLOG / +1.0000000E+002 +5.9900000E+025 -3.8500000E+000 +4.0120000E+004 / DUP C2H3OO<=>CHOCHO+H +4.7200000E+020 -2.6900000E+000 +3.2320000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +6.4100000E+080 -2.2200000E+001 +5.1750000E+004 / PLOG / +1.0000000E-001 +3.3100000E+065 -1.7010000E+001 +4.8090000E+004 / PLOG / +3.1600000E-001 +5.9800000E+051 -1.2620000E+001 +4.3000000E+004 / PLOG / +1.0000000E+000 +1.4800000E+044 -1.0120000E+001 +4.0790000E+004 / PLOG / +3.1600000E+000 +1.2600000E+059 -1.4330000E+001 +5.1390000E+004 / PLOG / +1.0000000E+001 +4.9300000E+026 -4.6700000E+000 +3.4320000E+004 / PLOG / +3.1600000E+001 +2.0600000E+033 -6.3800000E+000 +3.9520000E+004 / PLOG / +1.0000000E+002 +1.3000000E+032 -5.9200000E+000 +4.0660000E+004 / DUP C2H3OO<=>CHOCHO+H +4.7200000E+020 -2.6900000E+000 +3.2320000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.1900000E+028 -6.0100000E+000 +2.8740000E+004 / PLOG / +1.0000000E-001 +1.4000000E+025 -4.8000000E+000 +2.8940000E+004 / PLOG / +3.1600000E-001 +2.9100000E+020 -3.2900000E+000 +2.7550000E+004 / PLOG / +1.0000000E+000 +1.5800000E+019 -2.8200000E+000 +2.7620000E+004 / PLOG / +3.1600000E+000 +1.9300000E+022 -3.5400000E+000 +2.9980000E+004 / PLOG / +1.0000000E+001 +7.5100000E+029 -5.7500000E+000 +3.4490000E+004 / PLOG / +3.1600000E+001 +7.1400000E+061 -1.6160000E+001 +4.3280000E+004 / PLOG / +1.0000000E+002 +1.1400000E+019 -2.5600000E+000 +2.9670000E+004 / DUP C2H3OO<=>CH2CO+OH +1.5500000E+024 -3.8700000E+000 +4.9850000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.1500000E+047 -1.2280000E+001 +7.5330000E+004 / PLOG / +1.0000000E-001 +8.4300000E+009 -2.0600000E+000 +3.3720000E+004 / PLOG / +3.1600000E-001 +6.0600000E+004 +1.7000000E-001 +3.4220000E+004 / PLOG / +1.0000000E+000 +1.5100000E+019 -3.6100000E+000 +4.3060000E+004 / PLOG / +3.1600000E+000 +2.1300000E+033 -7.3900000E+000 +5.1610000E+004 / PLOG / +1.0000000E+001 +4.4400000E+036 -7.9900000E+000 +5.4680000E+004 / PLOG / +3.1600000E+001 +1.1900000E+037 -7.8000000E+000 +5.6460000E+004 / PLOG / +1.0000000E+002 +9.0800000E+035 -7.2100000E+000 +5.7550000E+004 / DUP C2H3OO<=>CH2CO+OH +1.5500000E+024 -3.8700000E+000 +4.9850000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +2.3100000E+002 -7.3000000E-001 +2.5710000E+004 / PLOG / +1.0000000E-001 +1.8300000E-023 +7.8400000E+000 +2.0190000E+004 / PLOG / +3.1600000E-001 +3.8200000E+063 -2.0440000E+001 +4.3420000E+004 / PLOG / +1.0000000E+000 +3.1800000E+027 -7.7600000E+000 +3.7230000E+004 / PLOG / +3.1600000E+000 +2.3200000E-005 +3.4700000E+000 +3.1560000E+004 / PLOG / +1.0000000E+001 +1.0600000E-001 +2.6400000E+000 +3.4160000E+004 / PLOG / +3.1600000E+001 +5.6200000E+002 +1.7000000E+000 +3.6450000E+004 / PLOG / +1.0000000E+002 +1.1100000E+007 +5.2000000E-001 +3.8670000E+004 / DUP C2H3OO<=>CH2O+HCO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +1.6600000E+174 -5.5520000E+001 +6.0320000E+004 / PLOG / +1.0000000E-001 +9.0300000E+066 -1.7250000E+001 +4.8120000E+004 / PLOG / +3.1600000E-001 +1.8200000E+043 -9.8700000E+000 +3.7960000E+004 / PLOG / +1.0000000E+000 +8.6400000E+033 -6.8800000E+000 +3.4370000E+004 / PLOG / +3.1600000E+000 +7.2900000E+171 -4.3530000E+001 +1.9190000E+005 / PLOG / +1.0000000E+001 +1.0300000E+032 -6.0600000E+000 +3.5500000E+004 / PLOG / +3.1600000E+001 +1.8500000E+034 -6.5700000E+000 +3.8510000E+004 / PLOG / +1.0000000E+002 +5.7000000E+029 -5.1900000E+000 +3.6800000E+004 / DUP C2H3OO<=>CH2O+HCO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +2.2700000E+035 -7.9700000E+000 +3.1280000E+004 / PLOG / +1.0000000E-001 +2.0800000E+026 -4.9600000E+000 +2.8780000E+004 / PLOG / +3.1600000E-001 +1.4500000E+020 -3.0800000E+000 +2.6630000E+004 / PLOG / +1.0000000E+000 +1.0600000E+130 -3.9380000E+001 +5.4700000E+004 / PLOG / +3.1600000E+000 +2.3500000E+034 -6.8700000E+000 +3.5700000E+004 / PLOG / +1.0000000E+001 +2.1800000E+175 -5.3780000E+001 +6.8500000E+004 / PLOG / +3.1600000E+001 +1.0700000E+185 -5.4220000E+001 +8.8990000E+004 / PLOG / +1.0000000E+002 +4.6800000E+002 +1.8100000E+000 +1.8100000E+004 / DUP C2H3OO=>CH2O+H+CO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +3.8800000E+174 -5.5520000E+001 +6.0320000E+004 / PLOG / +1.0000000E-001 +2.1100000E+067 -1.7250000E+001 +4.8120000E+004 / PLOG / +3.1600000E-001 +4.2600000E+043 -9.8700000E+000 +3.7960000E+004 / PLOG / +1.0000000E+000 +2.0200000E+034 -6.8800000E+000 +3.4370000E+004 / PLOG / +3.1600000E+000 +1.7000000E+172 -4.3530000E+001 +1.9190000E+005 / PLOG / +1.0000000E+001 +2.4000000E+032 -6.0600000E+000 +3.5500000E+004 / PLOG / +3.1600000E+001 +4.3200000E+034 -6.5700000E+000 +3.8510000E+004 / PLOG / +1.0000000E+002 +1.3300000E+030 -5.1900000E+000 +3.6800000E+004 / DUP C2H3OO=>CH2O+H+CO +1.1900000E+020 -2.2900000E+000 +3.0170000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +5.2900000E+035 -7.9700000E+000 +3.1280000E+004 / PLOG / +1.0000000E-001 +4.8500000E+026 -4.9600000E+000 +2.8780000E+004 / PLOG / +3.1600000E-001 +3.3700000E+020 -3.0800000E+000 +2.6630000E+004 / PLOG / +1.0000000E+000 +2.4600000E+130 -3.9380000E+001 +5.4700000E+004 / PLOG / +3.1600000E+000 +5.4900000E+034 -6.8700000E+000 +3.5700000E+004 / PLOG / +1.0000000E+001 +5.0900000E+175 -5.3780000E+001 +6.8500000E+004 / PLOG / +3.1600000E+001 +2.4900000E+185 -5.4220000E+001 +8.8990000E+004 / PLOG / +1.0000000E+002 +1.0900000E+003 +1.8100000E+000 +1.8100000E+004 / DUP C2H3OO<=>CO+CH3O +1.1600000E-001 +3.1600000E+000 +1.8420000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. PLOG / +1.0000000E-002 +5.2000000E+033 -7.9200000E+000 +3.1320000E+004 / PLOG / +1.0000000E-001 +1.2600000E+098 -2.7090000E+001 +6.4060000E+004 / PLOG / +3.1600000E-001 +1.8000000E+033 -7.2700000E+000 +3.3760000E+004 / PLOG / +1.0000000E+000 +3.8300000E+033 -7.2000000E+000 +3.5100000E+004 / PLOG / +3.1600000E+000 +1.2800000E+079 -1.9610000E+001 +7.4870000E+004 / PLOG / +1.0000000E+001 +4.0700000E+032 -6.6200000E+000 +3.7210000E+004 / PLOG / +3.1600000E+001 +6.8600000E+044 -1.0040000E+001 +4.7030000E+004 / PLOG / +1.0000000E+002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / !PLOG/1.000E+02 -1.07E+04 1.33 15620.0/ DUP C2H3OO<=>CO+CH3O +1.1600000E-001 +3.1600000E+000 +1.8420000E+004 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: !Refitted by Yang from 500K to 2000K, maximum error is 18.13% PLOG / +1.0000000E-002 +2.3100000E+129 -4.1860000E+001 +4.5850000E+004 / PLOG / +1.0000000E-001 +2.4200000E+028 -5.9900000E+000 +3.0540000E+004 / PLOG / +3.1600000E-001 +8.6900000E-050 +1.6630000E+001 -3.9000000E+003 / PLOG / +1.0000000E+000 +1.1900000E-039 +1.3610000E+001 -1.3170000E+003 / PLOG / +3.1600000E+000 +8.8000000E+086 -2.3080000E+001 +6.1010000E+004 / PLOG / +1.0000000E+001 +1.2700000E+003 +1.4400000E+000 +1.8660000E+004 / PLOG / +3.1600000E+001 +1.9700000E+017 -2.2300000E+000 +2.8590000E+004 / PLOG / +1.0000000E+002 +3.2500000E+004 +1.6940000E+000 +2.3327600E+004 / !PLOG/1.000E+02 1.16E-07 4.81 12010.0/ DUP !C2H3OO<=>CO2+CH3 6.03E-03 3.46 17420 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. IS THIS NECESSARY? !PLOG/1.000E-02 5.09E+33 -7.95 31290.0/ !PLOG/1.000E-01 1.21E+118 -33.13 73790.0/ !PLOG/3.160E-01 8.56E+32 -7.21 33550.0/ !PLOG/1.000E+00 3.27E+33 -7.22 34990.0/ !PLOG/3.160E+00 3.49E-79 25.01 -21020.0/ !PLOG/1.000E+01 8.16E+32 -6.76 37270.0/ !PLOG/3.160E+01 7.01E+37 -8.06 42200.0/ !PLOG/1.000E+02 -2.51E+03 1.41 14420.0/ !DUP !C2H3OO<=>CO2+CH3 6.03E-03 3.46 17420 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. IS THIS NECESSARY? !PLOG/1.000E-02 4.20E+122 -39.75 43640.0/ !PLOG/1.000E-01 1.96E+29 -6.29 30920.0/ !PLOG/3.160E-01 5.10E-66 21.37 -11110.0/ !PLOG/1.000E+00 1.76E-47 15.85 -5283.0/ !PLOG/3.160E+00 3.82E+32 -6.8 35690.0/ !PLOG/1.000E+01 4.62E+00 2.1 17170.0/ !PLOG/3.160E+01 3.49E+14 -1.58 26470.0/ !PLOG/1.000E+02 4.05E-09 5.14 10480.0/ !DUP CHOCHO+OH=>HCO+CO+H2O +6.1329900E+004 +2.6500000E+000 -4.5864000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C2H3+H<=>C2H2+H2 +1.7000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:86TSA/ HAM !\COMMENT: C2H3+H<=>H2CC+H2 +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:USC ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF USC MECH ESTIMATE? C2H3+OH<=>C2H2+H2O +3.0110000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: C2H3+CH3<=>CH4+C2H2 +3.9200000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT: C2H3+C2H3<=>C2H2+C2H4 +9.6000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C2H3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C2H4 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H2 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C2H+H(+M)<=>C2H2(+M) +1.0000000E+017 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: GRI 3.0 !\COMMENT: LOW / +3.7500000E+033 -4.8000000E+000 +1.9000000E+003 / !LOW-PRESSURE-LIMIT TROE / +6.4600000E-001 +1.3200000E+002 +1.3150000E+003 +5.5660000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES C2H2(+M)<=>H2CC(+M) +8.0000000E+014 -5.2000000E-001 +5.0750000E+004 !\AUTHOR: !\REF:99 LAS/ WA !\COMMENT: LOW / +2.4500000E+015 -6.4000000E-001 +4.9700000E+004 / !LOW-PRESSURE-LIMIT H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 2.500 / C2H4 / 2.500 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C2H2+O<=>CH2+CO +7.3950000E+008 +1.2800000E+000 +2.4720000E+003 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT: C2H2+O<=>HCCO+H +2.9580000E+009 +1.2800000E+000 +2.4720000E+003 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT: C2H2+HO2<=>CH2CO+OH +6.0300000E+009 +0.0000000E+000 +7.9490000E+003 !\AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT: C2H2+HCO<=>C2H3+CO +1.0000000E+007 +2.0000000E+000 +6.0000000E+003 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? C2H2+CH2<=>C3H3+H +1.2000000E+013 +0.0000000E+000 +6.6200000E+003 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? C2H2+CH2(S)<=>C3H3+H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? C2H2+HCCO<=>C3H3+CO +1.0000000E+011 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? H2CC+H<=>C2H2+H +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? H2CC+OH<=>CH2CO+H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? H2CC+O2<=>HCO+HCO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ C2H2+OH<=>C2H+H2O +2.6320000E+006 +2.1400000E+000 +1.7060000E+004 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: C2H2+OH<=>HCCOH+H +2.8000000E+005 +2.2800000E+000 +1.2420000E+004 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: PLOG / +1.0000000E-002 +2.8000000E+005 +2.2800000E+000 +1.2420000E+004 / PLOG / +2.5000000E-002 +7.4670000E+005 +2.1600000E+000 +1.2550000E+004 / PLOG / +1.0000000E-001 +1.7760000E+006 +2.0400000E+000 +1.2670000E+004 / PLOG / +1.0000000E+000 +2.4150000E+006 +2.0000000E+000 +1.2710000E+004 / PLOG / +1.0000000E+001 +3.2100000E+006 +1.9700000E+000 +1.2810000E+004 / PLOG / +1.0000000E+002 +7.3470000E+006 +1.8900000E+000 +1.3600000E+004 / C2H2+OH<=>CH2CO+H +1.5780000E+003 +2.5600000E+000 -8.4450000E+002 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: PLOG / +1.0000000E-002 +1.5780000E+003 +2.5600000E+000 -8.4450000E+002 / PLOG / +2.5000000E-002 +1.5180000E+004 +2.2800000E+000 -2.9210000E+002 / PLOG / +1.0000000E-001 +3.0170000E+005 +1.9200000E+000 +5.9810000E+002 / PLOG / +1.0000000E+000 +7.5280000E+006 +1.5500000E+000 +2.1060000E+003 / PLOG / +1.0000000E+001 +5.1010000E+006 +1.6500000E+000 +3.4000000E+003 / PLOG / +1.0000000E+002 +1.4570000E+004 +2.4500000E+000 +4.4770000E+003 / C2H2+OH<=>CH3+CO +4.7570000E+005 +1.6800000E+000 -3.2980000E+002 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: PLOG / +1.0000000E-002 +4.7570000E+005 +1.6800000E+000 -3.2980000E+002 / PLOG / +2.5000000E-002 +4.3720000E+006 +1.4000000E+000 +2.2650000E+002 / PLOG / +1.0000000E-001 +7.6480000E+007 +1.0500000E+000 +1.1150000E+003 / PLOG / +1.0000000E+000 +1.2770000E+009 +7.3000000E-001 +2.5790000E+003 / PLOG / +1.0000000E+001 +4.3120000E+008 +9.2000000E-001 +3.7360000E+003 / PLOG / +1.0000000E+002 +8.2500000E+005 +1.7700000E+000 +4.6970000E+003 / C2H2+OH<=>C2H2OH +3.9130000E+032 -7.1260000E+000 +5.8240000E+003 !\AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: PLOG / +1.0000000E-002 +3.9130000E+032 -7.1260000E+000 +5.8240000E+003 / PLOG / +2.5000000E-002 +1.0670000E+032 -6.8470000E+000 +5.5080000E+003 / PLOG / +1.0000000E-001 +1.6460000E+032 -6.7170000E+000 +5.8220000E+003 / PLOG / +1.0000000E+000 +1.3870000E+031 -6.0870000E+000 +6.3480000E+003 / PLOG / +1.0000000E+001 +2.8920000E+029 -5.2880000E+000 +7.0550000E+003 / PLOG / +1.0000000E+002 +1.3670000E+025 -3.7540000E+000 +6.5430000E+003 / H+HCCOH<=>H+CH2CO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI 2.11 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \C2H !=========================================================================================================== C2H+O2<=>CO2+CHV +2.1700000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261 (1996) 450, C2H+O2 !\COMMENT: C2H+O2<=>HCO+CO +5.0000000E+013 +0.0000000E+000 +1.5000000E+003 !\AUTHOR: !\REF:GRI !\COMMENT: C2H+O<=>CO+CHV +6.2000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:OHV KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: C2H+O<=>CO+CH +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI !\COMMENT: C2H+H2<=>H+C2H2 +4.9000000E+005 +2.5000000E+000 +5.6000000E+002 !\AUTHOR: !\REF:GRI !\COMMENT: C2H+OH<=>H+HCCO +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \C2H !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH3CHO !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ CH3CHO(+M)<=>CH3+HCO(+M) +2.4500000E+022 -1.7400000E+000 +8.6355000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 !\COMMENT: LOW / +1.0300000E+059 -1.1300000E+001 +9.5912500E+004 / !LOW-PRESSURE-LIMIT TROE / +2.4900000E-003 +7.1810000E+002 +6.0890000E+000 +3.7800000E+003 / !TROE PARAMETERS CH3CHO(+M)<=>CH4+CO(+M) +2.7200000E+021 -1.7400000E+000 +8.6355000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 !\COMMENT: LOW / +1.1440000E+058 -1.1300000E+001 +9.5912500E+004 / !LOW-PRESSURE-LIMIT TROE / +2.4900000E-003 +7.1810000E+002 +6.0890000E+000 +3.7800000E+003 / !TROE PARAMETERS !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CH3CHO+O2<=>CH3CO+HO2 +3.0100000E+013 +0.0000000E+000 +3.9150000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: CH3CHO+O<=>CH3CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DATA? CH3CHO+H<=>CH3CO+H2 +1.3100000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT: CH3CHO+OH<=>CH3CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:JUAN LI'S PHD THESIS !\COMMENT: WARNING: UNPUBLISHED RESULTS? CH3CHO+HO2<=>CH3CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: !\COMMENT: CH3CHO+CH3<=>CH3CO+CH4 +7.0800000E-004 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167–174 !\COMMENT: CH3CHO+CH3O2<=>CH3CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: CH3CHO+CH3CO3<=>CH3CO+CH3CO3H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: WARNING: WHY IS THIS RATE CONSTANT SAME AS ABOVE? CH3CHO+H<=>CH2CHO+H2 +2.7200000E+003 +3.1000000E+000 +5.2100000E+003 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT: CH3CHO+OH<=>CH2CHO+H2O +1.7200000E+005 +2.4000000E+000 +8.1500000E+002 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ CH3CHO+OH<=>CH3+HOCHO +3.0000000E+015 -1.0760000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \CH3CO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ CH3CO(+M)<=>CH3+CO(+M) +1.0700000E+012 +6.3000000E-001 +1.6900000E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT: LOW / +5.6500000E+018 -9.7000000E-001 +1.4600000E+004 / !LOW-PRESSURE-LIMIT TROE / +6.2900000E-001 +8.7300000E+009 +5.5200000E+000 +7.6000000E+007 / !TROE PARAMETERS CH3CO(+M)<=>CH2CO+H(+M) +9.4130000E+007 +1.9170000E+000 +4.4987200E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 LOW / +1.5160000E+051 -1.0270000E+001 +5.5390000E+004 / !LOW-PRESSURE-LIMIT TROE / +6.0090000E-001 +8.1030000E+009 +6.6770000E+002 +5.0000000E+009 / !TROE PARAMETERS !\COMMENT: DEFINED IN THE REVERSE FROM SJK, P DEPENDENCE FROM CHEMDIS, IMPORTANT FOR ACETONE FLAME SPEEDS WARNING: IF PRESSURE DEPENDENCIES FROM BOTH PATHWAYS ARE NOT FROM SINGLE CALCULATION THEN P-DEPENDENCY MAY BE WRONG !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CH3CO+H<=>CH2CO+H2 +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE CH3CO+O<=>CH2CO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE CH3CO+CH3<=>CH2CO+CH4 +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ CH3CO+O2<=>CH3CO3 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: CH3CO3+HO2<=>CH3CO3H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2O2+CH3CO3<=>HO2+CH3CO3H +2.4100000E+012 +0.0000000E+000 +9.9360000E+003 !\AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: CH4+CH3CO3<=>CH3+CH3CO3H +1.8100000E+011 +0.0000000E+000 +1.8480000E+004 !\AUTHOR: !\REF:BASED ON CH4+CH3O2 !\COMMENT: WARNING: HAS RATE CONSTANT BEEN ALTERED? BY OW MUCH? !=========================================================================================================== !\ENDSUBSPECIES: \CH3CO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \C2H3OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C2H3OH<=>CH3CHO +7.4200000E+046 -1.0560000E+001 +6.7420000E+004 !\AUTHOR: !\REF:CHANGED PRODUCTS FROM CH3+HCO !\COMMENT: PLOG / +1.0000000E-001 +7.4200000E+046 -1.0560000E+001 +6.7420000E+004 / PLOG / +1.0000000E+000 +4.4200000E+042 -9.0900000E+000 +6.7069200E+004 / PLOG / +1.0000000E+002 +2.9000000E+027 -4.3500000E+000 +6.1612900E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C2H3OH+O2<=>CH2CHO+HO2 +5.3100000E+011 +2.1000000E-001 +3.9830000E+004 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? C2H3OH+O<=>CH2CHO+OH +1.8750000E+006 +1.9000000E+000 -8.6000000E+002 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? C2H3OH+H<=>CH2CHO+H2 +1.4800000E+003 +3.0770000E+000 +7.2200000E+003 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION C2H3OH+OH<=>CH2CHO+H2O +3.3300000E+009 +1.1000000E+000 +5.4050000E+002 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? C2H3OH+CH3<=>CH2CHO+CH4 +2.0300000E-008 +5.9000000E+000 +1.0520000E+003 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? C2H3OH+CH3O2<=>CH2CHO+CH3O2H +3.4000000E+003 +2.5000000E+000 +8.9220000E+003 !\AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? C2H3OH+H<=>C2H2OH+H2 +2.4700000E+007 +2.0300000E+000 +1.5200000E+004 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C2H3OH+H<=>PC2H4OH +3.0100000E+008 +1.5770000E+000 +3.6700000E+003 !\AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION C2H3OH+HO2<=>CH3CHO+HO2 +1.4900000E+005 +1.6700000E+000 +6.8100000E+003 !\AUTHOR: !\REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C2H3OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH2CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ CH2CHO(+M)<=>CH2CO+H(+M) +1.4300000E+015 -1.5000000E-001 +4.5600000E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT: LOW / +6.0000000E+029 -3.8000000E+000 +4.3423900E+004 / !LOW-PRESSURE-LIMIT TROE / +9.8500000E-001 +3.9300000E+002 +9.8000000E+009 +5.0000000E+009 / !TROE PARAMETERS CH2CHO(+M)<=>CH3+CO(+M) +2.9300000E+012 +2.9000000E-001 +4.0300000E+004 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT: LOW / +9.5200000E+033 -5.0700000E+000 +4.1300000E+004 / !LOW-PRESSURE-LIMIT TROE / +7.1300000E-017 +1.1500000E+003 +4.9900000E+009 +1.7900000E+009 / !TROE PARAMETERS !=========================================================================================================== !\ENDSUBSPECIES: \CH2CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \CH3CO3H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ CH3CO3H<=>CH3CO2+OH +5.0100000E+014 +0.0000000E+000 +4.0150000E+004 !\AUTHOR: !\REF:SAHETCHIAN ET AL. 1992 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CH3CO3+CH2O<=>CH3CO3H+HCO +1.9900000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O !\COMMENT: WARNING: POORLY-DEFINED IN THIS DIRECTION? CH3CO3+C2H6<=>CH3CO3H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O !\COMMENT: WARNING: POORLY-DEFINED IN THIS DIRECTION? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ CH3CO2+M<=>CH3+CO2+M +4.4000000E+015 +0.0000000E+000 +1.0500000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3CO<=>CH3+CO !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ CH2CHO+O2<=>O2CH2CHO +1.5800000E+077 -2.1900000E+001 +1.9350000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: PLOG / +1.0000000E-002 +1.5800000E+077 -2.1900000E+001 +1.9350000E+004 / PLOG / +1.0000000E-001 +3.8800000E+069 -1.8840000E+001 +1.9240000E+004 / PLOG / +1.0000000E+000 +7.8000000E+059 -1.5400000E+001 +1.7650000E+004 / PLOG / +1.0000000E+001 +3.0500000E+050 -1.2200000E+001 +1.5630000E+004 / CH2CHO+O2<=>CH2CO+HO2 +1.8800000E+005 +2.3700000E+000 +2.3730000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: PLOG / +1.0000000E-002 +1.8800000E+005 +2.3700000E+000 +2.3730000E+004 / PLOG / +1.0000000E-001 +1.8800000E+005 +2.3700000E+000 +2.7370000E+004 / PLOG / +1.0000000E+000 +2.5100000E+005 +2.3300000E+000 +2.3800000E+004 / PLOG / +1.0000000E+001 +7.0500000E+007 +1.6300000E+000 +2.5290000E+004 / CH2CHO+O2=>CH2O+CO+OH +2.6800000E+017 -1.8400000E+000 +6.5300000E+003 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: PLOG / +1.0000000E-002 +2.6800000E+017 -1.8400000E+000 +6.5300000E+003 / PLOG / +1.0000000E-001 +1.5200000E+020 -2.5800000E+000 +8.9800000E+003 / PLOG / +1.0000000E+000 +1.6500000E+019 -2.2200000E+000 +1.0340000E+004 / PLOG / +1.0000000E+001 +8.9530000E+013 -6.0000000E-001 +1.0120000E+004 / CH2CHO+O2<=>HO2CH2CO +3.6400000E+065 -2.1870000E+001 +1.9020000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: PLOG / +1.0000000E-002 +3.6400000E+065 -2.1870000E+001 +1.9020000E+004 / PLOG / +1.0000000E-001 +3.6400000E+058 -1.9000000E+001 +1.9090000E+004 / PLOG / +1.0000000E+000 +6.6500000E+048 -1.5550000E+001 +1.7460000E+004 / PLOG / +1.0000000E+001 +4.8000000E+038 -1.2140000E+001 +1.4960000E+004 / O2CH2CHO<=>HO2CH2CO +8.2700000E+030 -6.6500000E+000 +2.4500000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: PLOG / +1.0000000E-002 +8.2700000E+030 -6.6500000E+000 +2.4500000E+004 / PLOG / +1.0000000E-001 +1.7300000E+026 -4.9900000E+000 +2.3760000E+004 / PLOG / +1.0000000E+000 +9.0300000E+019 -2.9200000E+000 +2.2170000E+004 / PLOG / +1.0000000E+001 +1.4300000E+016 -1.6700000E+000 +2.1210000E+004 / O2CH2CHO<=>CH2CO+HO2 +2.0500000E+040 -1.3310000E+001 +5.2150000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: PLOG / +1.0000000E-002 +2.0500000E+040 -1.3310000E+001 +5.2150000E+004 / PLOG / +1.0000000E-001 +5.7200000E+045 -1.4000000E+001 +5.2200000E+004 / PLOG / +1.0000000E+000 +4.1600000E+055 -1.5760000E+001 +5.5080000E+004 / PLOG / +1.0000000E+001 +1.1200000E+061 -1.6040000E+001 +6.0010000E+004 / HO2CH2CO=>CO+CH2O+OH +2.3600000E+017 -2.9500000E+000 +8.1000000E+003 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: PLOG / +1.0000000E-002 +2.3600000E+017 -2.9500000E+000 +8.1000000E+003 / PLOG / +1.0000000E-001 +2.3800000E+018 -2.9500000E+000 +8.1000000E+003 / PLOG / +1.0000000E+000 +2.5100000E+019 -2.9500000E+000 +8.1100000E+003 / PLOG / +1.0000000E+001 +4.1600000E+020 -3.0200000E+000 +8.2400000E+003 / HO2CH2CO<=>CH2CO+HO2 +1.1200000E+007 -3.7600000E+000 +2.1680000E+004 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: PLOG / +1.0000000E-002 +1.1200000E+007 -3.7600000E+000 +2.1680000E+004 / PLOG / +1.0000000E-001 +1.1000000E+008 -3.7600000E+000 +2.1680000E+004 / PLOG / +1.0000000E+000 +9.2000000E+008 -3.7300000E+000 +2.1630000E+004 / PLOG / +1.0000000E+001 +2.0900000E+009 -3.5500000E+000 +2.1220000E+004 / !=========================================================================================================== !\ENDSUBSPECIES: \CH3CO3H !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CH3CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH2CO !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- CH2+CO(+M)<=>CH2CO(+M) +8.1000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: LOW / +2.6900000E+033 -5.1100000E+000 +7.0950000E+003 / !LOW-PRESSURE-LIMIT TROE / +5.9070000E-001 +2.7500000E+002 +1.2260000E+003 +5.1850000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CH2CO+H<=>HCCO+H2 +1.4010000E+015 -1.7100000E-001 +8.7832000E+003 !\AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !\COMMENT: WARNING: SEE COMMENTS IN PREVIOUS VERSION OF MECHANISM CH2CO+O<=>HCCO+OH +1.0000000E+013 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? CH2CO+OH<=>HCCO+H2O +1.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ CH2CO+H<=>CH3+CO +7.7040000E+013 -1.7100000E-001 +4.1832000E+003 !\AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !\COMMENT: WARNING: SEE COMMENTS IN PREVIOUS VERSION OF MECHANISM CH+CH2O<=>H+CH2CO +9.4600000E+013 +0.0000000E+000 -5.1500000E+002 !\AUTHOR: !\REF:REG 2.11 !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNCLEAR CH2CO+O<=>CH2+CO2 +1.7500000E+012 +0.0000000E+000 +1.3500000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: CH2CO+OH<=>CH2OH+CO +2.0000000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. !\COMMENT: CH2CO+CH2(S)<=>C2H4+CO +1.6000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT CH2CO+CH3<=>C2H5+CO +4.7690000E+004 +2.3120000E+000 +9.4680000E+003 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ HCCO+OH=>H2+CO+CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT HCCO+O=>H+CO+CO +8.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT !=========================================================================================================== !\SUBSPECIES: \HCCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ CH+CO+M<=>HCCO+M +7.5700000E+022 -1.9000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:J. CHEM. PHYS. 108: 6709-6716 1998 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ HCCO+H<=>CH2(S)+CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GRI !\COMMENT: HCCO+O2=>OH+CO+CO +1.9100000E+011 -2.0000000E-002 +1.0200000E+003 !\AUTHOR: !\REF:KLIPPENSTEIN 2002 !\COMMENT: WARNING: WHAT IS JOURNAL/ISSUE? HCCO+O2=>CO2+CO+H +4.7800000E+012 -1.4200000E-001 +1.1500000E+003 !\AUTHOR: !\REF:KLIPPENSTEIN 2002 !\COMMENT: WARNING: WHAT IS JOURNAL/ISSUE? CH+HCCO<=>CO+C2H2 +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:REG 2.11 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? !=========================================================================================================== !\ENDSUBSPECIES: \HCCO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CH2CO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H5OH !\MECHCOMMENTS: !\MECHWARNINGS: KPS, 30/07/2015, LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL/P-DEPENDENT KINETICS !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C2H5OH<=>C2H4+H2O +3.4100000E+059 -1.4200000E+001 +8.3672600E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: PLOG / +1.0000000E-003 +3.4100000E+059 -1.4200000E+001 +8.3672600E+004 / PLOG / +1.0000000E-002 +2.6200000E+057 -1.3300000E+001 +8.5262200E+004 / PLOG / +1.0000000E-001 +1.6500000E+052 -1.1500000E+001 +8.4745600E+004 / PLOG / +1.0000000E+000 +5.2300000E+043 -8.9000000E+000 +8.1506700E+004 / PLOG / +1.0000000E+001 +4.5900000E+032 -5.6000000E+000 +7.6062400E+004 / PLOG / +1.0000000E+002 +3.8400000E+020 -2.0600000E+000 +6.9465500E+004 / C2H5OH<=>CH3+CH2OH +1.2000000E+054 -1.2900000E+001 +1.0000570E+005 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: PLOG / +1.0000000E-003 +1.2000000E+054 -1.2900000E+001 +1.0000570E+005 / PLOG / +1.0000000E-002 +5.1800000E+059 -1.4000000E+001 +9.9906400E+004 / PLOG / +1.0000000E-001 +1.6200000E+066 -1.5300000E+001 +1.0539050E+005 / PLOG / +1.0000000E+000 +5.5500000E+064 -1.4500000E+001 +1.0618300E+005 / PLOG / +1.0000000E+001 +1.5500000E+058 -1.2300000E+001 +1.0576800E+005 / PLOG / +1.0000000E+002 +1.7800000E+047 -8.9600000E+000 +1.0105880E+005 / C2H5OH<=>C2H5+OH +8.1000000E+046 -1.1300000E+001 +1.1105340E+005 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: PLOG / +1.0000000E-003 +8.1000000E+046 -1.1300000E+001 +1.1105340E+005 / PLOG / +1.0000000E-002 +1.8600000E+056 -1.3500000E+001 +1.0723840E+005 / PLOG / +1.0000000E-001 +4.6500000E+063 -1.5000000E+001 +1.0962280E+005 / PLOG / +1.0000000E+000 +4.4600000E+065 -1.4900000E+001 +1.1234500E+005 / PLOG / +1.0000000E+001 +2.7900000E+061 -1.3400000E+001 +1.1308020E+005 / PLOG / +1.0000000E+002 +6.1700000E+051 -1.0300000E+001 +1.0994070E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C2H5OH+O<=>C2H5O+OH +1.4600000E-003 +4.7300000E+000 +1.7270000E+003 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT: C2H5OH+OH<=>C2H5O+H2O +5.8100000E-003 +4.2800000E+000 -3.5600000E+003 !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor C2H5OH+H<=>C2H5O+H2 +9.4500000E+002 +3.1400000E+000 +8.7011000E+003 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: C2H5OH+HO2<=>C2H5O+H2O2 +6.4700000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT? C2H5OH+CH3<=>C2H5O+CH4 +2.0350000E+000 +3.5700000E+000 +7.7210000E+003 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT: C2H5OH+CH3O2<=>C2H5O+CH3O2H +3.2360000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT: C2H5OH+C2H5<=>PC2H4OH+C2H6 +5.0000000E+010 +0.0000000E+000 +1.3400000E+004 !\AUTHOR: !\REF:1/ 2 OF C4H10+C2H5 !\COMMENT: WARNING: POOR ANALOGY? C2H5OH+O2<=>SC2H4OH+HO2 +1.5000000E+013 +0.0000000E+000 +5.0150000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: C2H5OH+O<=>SC2H4OH+OH +1.4500000E+005 +2.4700000E+000 +8.7600000E+002 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT: C2H5OH+H<=>SC2H4OH+H2 +8.7900000E+004 +2.6800000E+000 +2.9100000E+003 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: C2H5OH+OH<=>SC2H4OH+H2O +7.5200000E+004 +2.4900000E+000 -1.4741000E+003 !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor C2H5OH+HO2<=>SC2H4OH+H2O2 +2.4500000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT? C2H5OH+CH3<=>SC2H4OH+CH4 +1.9930000E+001 +3.3700000E+000 +7.6340000E+003 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT: C2H5OH+CH3O2<=>SC2H4OH+CH3O2H +1.2250000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT: C2H5OH+C2H5<=>SC2H4OH+C2H6 +5.0000000E+010 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? C2H5OH+O2<=>PC2H4OH+HO2 +2.0000000E+013 +0.0000000E+000 +5.2800000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: C2H5OH+O<=>PC2H4OH+OH +9.6900000E+002 +3.2300000E+000 +4.6580000E+003 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT: C2H5OH+H<=>PC2H4OH+H2 +5.3100000E+004 +2.8100000E+000 +7.4900000E+003 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: C2H5OH+OH<=>PC2H4OH+H2O +3.7600000E+003 +2.7800000E+000 -1.8102000E+003 !\AUTHOR: !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow re C2H5OH+HO2<=>PC2H4OH+H2O2 +3.9860000E-002 +4.3000000E+000 +1.5333000E+004 !\AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT? C2H5OH+CH3<=>PC2H4OH+CH4 +3.3000000E+002 +3.3000000E+000 +1.2290000E+004 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT: C2H5OH+CH3O2<=>PC2H4OH+CH3O2H +1.9950000E-002 +4.3000000E+000 +1.5333000E+004 !\AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ SC2H4OH<=>CH3CHO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? PLOG / +1.0000000E-003 +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 / PLOG / +1.0000000E-002 +3.2900000E+056 -1.4120000E+001 +4.8129000E+004 / PLOG / +1.0000000E-001 +8.5800000E+057 -1.4160000E+001 +5.0743000E+004 / PLOG / +1.0000000E+000 +5.3600000E+055 -1.3150000E+001 +5.1886000E+004 / PLOG / +1.0000000E+001 +1.6600000E+048 -1.0640000E+001 +5.0297000E+004 / PLOG / +2.0000000E+001 +8.2600000E+044 -9.5900000E+000 +4.9218000E+004 / PLOG / +5.0000000E+001 +1.0100000E+040 -8.0600000E+000 +4.7439000E+004 / PLOG / +1.0000000E+002 +1.1000000E+036 -6.8400000E+000 +4.5899000E+004 / SC2H4OH<=>C2H3OH+H +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? PLOG / +1.0000000E-003 +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 / PLOG / +1.0000000E-002 +1.2100000E+051 -1.2550000E+001 +4.7240000E+004 / PLOG / +1.0000000E-001 +2.8700000E+054 -1.3150000E+001 +5.0702000E+004 / PLOG / +1.0000000E+000 +3.7900000E+053 -1.2510000E+001 +5.2560000E+004 / PLOG / +1.0000000E+001 +6.3300000E+046 -1.0200000E+001 +5.1441000E+004 / PLOG / +2.0000000E+001 +3.8700000E+043 -9.1700000E+000 +5.0440000E+004 / PLOG / +5.0000000E+001 +5.0800000E+038 -7.6500000E+000 +4.8713000E+004 / PLOG / +1.0000000E+002 +5.1200000E+034 -6.4100000E+000 +4.7182000E+004 / SC2H4OH<=>C2H5O +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? PLOG / +1.0000000E-003 +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 / PLOG / +1.0000000E-002 +2.5400000E+049 -1.2370000E+001 +4.6445000E+004 / PLOG / +1.0000000E-001 +1.6500000E+054 -1.3400000E+001 +5.0330000E+004 / PLOG / +1.0000000E+000 +1.8100000E+055 -1.3310000E+001 +5.3132000E+004 / PLOG / +1.0000000E+001 +4.5800000E+049 -1.1320000E+001 +5.2714000E+004 / PLOG / +2.0000000E+001 +4.1100000E+046 -1.0330000E+001 +5.1834000E+004 / PLOG / +5.0000000E+001 +6.6800000E+041 -8.8300000E+000 +5.0202000E+004 / PLOG / +1.0000000E+002 +6.5400000E+037 -7.5800000E+000 +4.8697000E+004 / SC2H4OH<=>PC2H4OH +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? PLOG / +1.0000000E-003 +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 / PLOG / +1.0000000E-002 +3.5600000E+037 -8.8900000E+000 +5.1114000E+004 / PLOG / +1.0000000E-001 +4.1400000E+039 -9.1900000E+000 +5.1912000E+004 / PLOG / +1.0000000E+000 +5.8200000E+044 -1.0340000E+001 +5.5296000E+004 / PLOG / +1.0000000E+001 +4.2600000E+048 -1.1060000E+001 +5.9458000E+004 / PLOG / +2.0000000E+001 +8.8400000E+047 -1.0740000E+001 +5.9901000E+004 / PLOG / +5.0000000E+001 +2.2300000E+045 -9.8400000E+000 +5.9604000E+004 / PLOG / +1.0000000E+002 +1.7000000E+042 -8.8300000E+000 +5.8737000E+004 / CH3+CH2O<=>C2H5O +3.0000000E+011 +0.0000000E+000 +6.3360000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? CH3CHO+H<=>C2H5O +4.6100000E+007 +1.7100000E+000 +7.0900000E+003 !\AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ C2H5O+O2<=>CH3CHO+HO2 +4.2800000E+010 +0.0000000E+000 +1.0970000E+003 !\AUTHOR: !\REF: HARTMANN ET AL. 1990 !\COMMENT: O2C2H4OH<=>PC2H4OH+O2 +3.9000000E+016 -1.0000000E+000 +3.0000000E+004 !\AUTHOR: !\REF:BASED ON C3H6OH+O2 REACTION !\COMMENT: O2C2H4OH=>OH+CH2O+CH2O +1.2500000E+011 +0.0000000E+000 +1.8900000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? SC2H4OH+O2<=>CH3CHO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\COMMENT: PLOG / +1.0000000E-002 +5.2600000E+017 -1.6370000E+000 +8.3800000E+002 / PLOG / +1.0000000E-001 +5.2600000E+017 -1.6370000E+000 +8.3800000E+002 / PLOG / +1.0000000E+000 +5.2800000E+017 -1.6380000E+000 +8.3900000E+002 / PLOG / +1.0000000E+001 +1.5400000E+018 -1.7710000E+000 +1.1200000E+003 / PLOG / +1.0000000E+002 +3.7800000E+020 -2.4290000E+000 +3.0900000E+003 / SC2H4OH+O2<=>C2H3OH+HO2 +5.5120000E+003 +2.4950000E+000 -4.1400000E+002 !\AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\COMMENT: PLOG / +1.0000000E-002 +5.1200000E+002 +2.4960000E+000 -4.1400000E+002 / PLOG / +1.0000000E-001 +5.3300000E+002 +2.4900000E+000 -4.0200000E+002 / PLOG / +1.0000000E+000 +7.6200000E+002 +2.4460000E+000 -2.9600000E+002 / PLOG / +1.0000000E+001 +8.9200000E+003 +2.1460000E+000 +4.7000000E+002 / PLOG / +1.0000000E+002 +4.3800000E+005 +1.6990000E+000 +2.3300000E+003 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H5OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH3OCH3 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ CH3OCH3(+M)<=>CH3+CH3O(+M) +2.3300000E+019 -6.6100000E-001 +8.4139000E+004 !\AUTHOR: !\REF:R. SIVARAMAKRISHNAN, ET AL. COMBUSTION AND FLAME, 158 (2011) 61 LOW / +1.7200000E+059 -1.1400000E+001 +9.3295600E+004 / !LOW-PRESSURE-LIMIT TROE / +1.0000000E+000 +1.0000000E-030 +8.8000000E+002 / !TROE PARAMETERS H2 / 3.000 / CO / 2.250 / CO2 / 3.000 / N2 / 1.500 / H2O / 9.000 / CH3OCH3 / 5.000 / CH4 / 3.000 / C2H6 / 4.500 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CH3OCH3+OH<=>CH3OCH2+H2O +9.3500000E+005 +2.2900000E+000 -7.8070000E+002 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: CH3OCH3+H<=>CH3OCH2+H2 +7.7210000E+006 +2.0900000E+000 +3.3840000E+003 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE? CH3OCH3+O<=>CH3OCH2+OH +7.7500000E+008 +1.3600000E+000 +2.2500000E+003 !\AUTHOR: !\REF:CURRAN 08 NIST FIT !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DA CH3OCH3+HO2<=>CH3OCH2+H2O2 +3.1700000E-003 +4.6400000E+000 +1.0556000E+004 !\AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. !\COMMENT: CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H +1.2680000E-003 +4.6400000E+000 +1.0556000E+004 !\AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. !\COMMENT: CH3OCH3+CH3<=>CH3OCH2+CH4 +7.0200000E+000 +3.7800000E+000 +9.6871000E+003 !\AUTHOR: !\REF:R.S. TRANTER, P.T. LYNCH, C.J. ANNESLEY, THE JOURNAL OF PHYSICAL CHEMISTRY A, 116 (2012) 7287-7292. !\COMMENT: (A-FACTOR - 3.0) CH3OCH3+O2<=>CH3OCH2+HO2 +4.1000000E+013 +0.0000000E+000 +4.4910000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: CH3OCH3+CH3O<=>CH3OCH2+CH3OH +6.0200000E+011 +0.0000000E+000 +4.0740000E+003 !\AUTHOR: !\REF:ESTIMATE, S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H +5.0000000E+012 +0.0000000E+000 +1.7690000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO +4.4250000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: CH3OCH3+OCHO<=>CH3OCH2+HOCHO +1.0000000E+013 +0.0000000E+000 +1.7690000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CH3OCH2+CH3O<=>CH3OCH3+CH2O +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: CH3OCH2+CH2O<=>CH3OCH3+HCO +5.4900000E+003 +2.8000000E+000 +5.8620000E+003 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO +1.2600000E+012 +0.0000000E+000 +8.4990000E+003 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ CH3OCH2<=>CH3+CH2O +8.0300000E+012 +4.4028400E-001 +2.6490700E+004 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: KPS: RRKM/ME @ CBS-QB3. PLOG / +1.0000000E-002 +7.4940000E+023 -4.5152000E+000 +2.5236100E+004 / PLOG / +1.0000000E-001 +6.9210000E+028 -5.7271000E+000 +2.7494900E+004 / PLOG / +1.0000000E+000 +4.2290000E+029 -5.6103000E+000 +2.8898300E+004 / PLOG / +1.0000000E+001 +6.6080000E+027 -4.7073000E+000 +2.9735200E+004 / PLOG / +1.0000000E+002 +2.6590000E+029 -4.9358000E+000 +3.1785500E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ CH3OCH2+O2<=>CH3OCH2O2 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG / +1.0000000E-003 +1.1200000E+018 -3.3700000E+000 -4.2940000E+003 / PLOG / +1.0000000E-002 +1.3300000E+021 -3.9500000E+000 -2.6150000E+003 / PLOG / +1.0000000E+000 +1.1300000E+028 -5.2400000E+000 +4.0880000E+003 / PLOG / +2.0000000E+000 +3.9100000E+027 -5.0000000E+000 +4.5120000E+003 / PLOG / +1.0000000E+001 +2.7500000E+024 -3.8700000E+000 +4.2900000E+003 / PLOG / +2.0000000E+001 +2.9700000E+022 -3.2300000E+000 +3.7810000E+003 / PLOG / +5.0000000E+001 +5.1900000E+019 -2.3500000E+000 +2.9080000E+003 / PLOG / +1.0000000E+002 +5.4300000E+017 -1.7300000E+000 +2.2100000E+003 / CH3OCH2+O2<=>CH2OCH2O2H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG / +1.0000000E-003 +5.0800000E+020 -4.3900000E+000 +4.6900000E+002 / PLOG / +1.0000000E-002 +5.4700000E+023 -4.9600000E+000 +2.1830000E+003 / PLOG / +1.0000000E+000 +2.8100000E+028 -5.6300000E+000 +7.8480000E+003 / PLOG / +2.0000000E+000 +5.1900000E+027 -5.3300000E+000 +8.1440000E+003 / PLOG / +1.0000000E+001 +9.6700000E+024 -4.3600000E+000 +8.4170000E+003 / PLOG / +2.0000000E+001 +4.0800000E+023 -3.9000000E+000 +8.4940000E+003 / PLOG / +5.0000000E+001 +5.0800000E+021 -3.2800000E+000 +8.5850000E+003 / PLOG / +1.0000000E+002 +1.6200000E+020 -2.8100000E+000 +8.6190000E+003 / CH3OCH2+O2=>CH2O+CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG / +1.0000000E-003 +8.0100000E+021 -3.1800000E+000 +3.0670000E+003 / PLOG / +1.0000000E-002 +1.7300000E+023 -3.5500000E+000 +4.0500000E+003 / PLOG / +1.0000000E+000 +2.0400000E+031 -5.7600000E+000 +1.1594000E+004 / PLOG / +2.0000000E+000 +5.9900000E+031 -5.8700000E+000 +1.2710000E+004 / PLOG / +1.0000000E+001 +9.3900000E+030 -5.5900000E+000 +1.4517000E+004 / PLOG / +2.0000000E+001 +1.0900000E+030 -5.3000000E+000 +1.5051000E+004 / PLOG / +5.0000000E+001 +3.5800000E+028 -4.8800000E+000 +1.5664000E+004 / PLOG / +1.0000000E+002 +2.4100000E+027 -4.5500000E+000 +1.6107000E+004 / CH3OCH2O2<=>CH2OCH2O2H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG / +1.0000000E-003 +1.9400000E+029 -6.9900000E+000 +2.2446000E+004 / PLOG / +1.0000000E-002 +4.0700000E+027 -6.1600000E+000 +2.1619000E+004 / PLOG / +1.0000000E+000 +2.5200000E+025 -4.7600000E+000 +2.2691000E+004 / PLOG / +2.0000000E+000 +5.9700000E+024 -4.4800000E+000 +2.2868000E+004 / PLOG / +1.0000000E+001 +4.4400000E+021 -3.3800000E+000 +2.2386000E+004 / PLOG / +2.0000000E+001 +4.5200000E+019 -2.7400000E+000 +2.1803000E+004 / PLOG / +5.0000000E+001 +5.7200000E+016 -1.8200000E+000 +2.0829000E+004 / PLOG / +1.0000000E+002 +3.7000000E+014 -1.1300000E+000 +2.0034000E+004 / CH3OCH2O2=>CH2O+CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG / +1.0000000E-003 +2.0600000E+036 -8.3200000E+000 +3.3415000E+004 / PLOG / +1.0000000E-002 +2.0700000E+039 -8.8600000E+000 +3.5842000E+004 / PLOG / +1.0000000E+000 +1.1200000E+040 -8.4200000E+000 +3.9835000E+004 / PLOG / +2.0000000E+000 +9.7200000E+038 -8.0400000E+000 +3.9923000E+004 / PLOG / +1.0000000E+001 +6.2800000E+035 -6.9700000E+000 +3.9900000E+004 / PLOG / +2.0000000E+001 +1.6000000E+034 -6.4600000E+000 +3.9850000E+004 / PLOG / +5.0000000E+001 +8.3200000E+031 -5.7500000E+000 +3.9719000E+004 / PLOG / +1.0000000E+002 +1.2200000E+030 -5.2000000E+000 +3.9549000E+004 / CH2OCH2O2H=>CH2O+CH2O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG / +1.0000000E-003 +1.6600000E+023 -4.5300000E+000 +2.2243000E+004 / PLOG / +1.0000000E-002 +5.3000000E+025 -4.9300000E+000 +2.4158000E+004 / PLOG / +1.0000000E+000 +7.8100000E+022 -3.5000000E+000 +2.3156000E+004 / PLOG / +2.0000000E+000 +4.9800000E+022 -3.3500000E+000 +2.3062000E+004 / PLOG / +1.0000000E+001 +8.4600000E+022 -3.2200000E+000 +2.3559000E+004 / PLOG / +2.0000000E+001 +9.0900000E+022 -3.1400000E+000 +2.3899000E+004 / PLOG / +5.0000000E+001 +4.5900000E+022 -2.9400000E+000 +2.4262000E+004 / PLOG / +1.0000000E+002 +1.4000000E+022 -2.7200000E+000 +2.4407000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \QOOH_O2 \A \N \EA !___________________________________________________________________________________________________________ CH2OCH2O2H+O2<=>O2CH2OCH2O2H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG / +1.0000000E-003 +9.4200000E+012 -1.6800000E+000 -4.9980000E+003 / PLOG / +1.0000000E-002 +8.1600000E+016 -2.5000000E+000 -2.7530000E+003 / PLOG / +1.0000000E+000 +1.0600000E+022 -3.3000000E+000 +3.3890000E+003 / PLOG / +2.0000000E+000 +3.4800000E+020 -2.7900000E+000 +3.1310000E+003 / PLOG / +1.0000000E+001 +2.8600000E+016 -1.4800000E+000 +1.8730000E+003 / PLOG / +2.0000000E+001 +8.5500000E+014 -1.0100000E+000 +1.3120000E+003 / PLOG / +5.0000000E+001 +2.6800000E+013 -5.4000000E-001 +7.2700000E+002 / PLOG / +1.0000000E+002 +4.8700000E+012 -3.2000000E-001 +4.2800000E+002 / CH2OCH2O2H+O2<=>HO2CH2OCHO+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG / +1.0000000E-003 +5.9000000E+020 -2.8800000E+000 +3.2340000E+003 / PLOG / +1.0000000E-002 +2.0600000E+023 -3.5900000E+000 +5.1160000E+003 / PLOG / +1.0000000E+000 +4.4500000E+029 -5.2900000E+000 +1.2791000E+004 / PLOG / +2.0000000E+000 +2.4400000E+028 -4.9200000E+000 +1.2891000E+004 / PLOG / +1.0000000E+001 +9.4200000E+023 -3.6800000E+000 +1.2049000E+004 / PLOG / +2.0000000E+001 +1.0400000E+022 -3.1600000E+000 +1.1505000E+004 / PLOG / +5.0000000E+001 +6.9500000E+019 -2.6000000E+000 +1.0861000E+004 / PLOG / +1.0000000E+002 +3.9600000E+018 -2.3100000E+000 +1.0500000E+004 / O2CH2OCH2O2H<=>HO2CH2OCHO+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 PLOG / +1.0000000E-003 +9.0500000E+023 -4.8800000E+000 +1.8805000E+004 / PLOG / +1.0000000E-002 +6.8400000E+026 -5.3200000E+000 +2.2533000E+004 / PLOG / +1.0000000E+000 +5.0700000E+016 -1.8100000E+000 +2.1175000E+004 / PLOG / +2.0000000E+000 +2.6600000E+014 -1.1100000E+000 +2.0310000E+004 / PLOG / +1.0000000E+001 +1.6900000E+010 +1.8000000E-001 +1.8604000E+004 / PLOG / +2.0000000E+001 +1.1100000E+009 +5.4000000E-001 +1.8100000E+004 / PLOG / +5.0000000E+001 +1.0700000E+008 +8.4000000E-001 +1.7661000E+004 / PLOG / +1.0000000E+002 +3.8600000E+007 +9.8000000E-001 +1.7467000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_RO2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O +1.5470000E+023 -4.5000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:NIST FIT !\COMMENT: 3 PARAMETER, A-FACTOR/3 !=========================================================================================================== !\SUBSPECIES: \CH3OCH2O2H !=========================================================================================================== CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO +1.0000000E+012 +0.0000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:!\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: 1/ 2 CH3O2+CH2O<=>CH3O2H+HCO CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: CH3OCH2O+OH<=>CH3OCH2O2H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \CH3OCH2O2H !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \HO2CH2OCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \KHP_UNIMOL \A \N \EA !___________________________________________________________________________________________________________ HO2CH2OCHO<=>OCH2OCHO+OH +5.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:K.A. SAHETCHIAN, ET AL., SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, 24 (1992) 637-643. !=========================================================================================================== !\ENDSUBSPECIES: \HO2CH2OCHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \OCH2OCHO !=========================================================================================================== CH2O+OCHO<=>OCH2OCHO +1.2500000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? OCH2OCHO<=>HOCH2OCO +1.0000000E+011 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? HOCH2OCO<=>CH2OH+CO2 +1.1170000E+017 -1.5260000E+000 +2.0771900E+004 !\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 +2.9200000E+018 -1.9650000E+000 +1.9619000E+004 !\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 +1.0000000E+011 +0.0000000E+000 +7.9600000E+003 !\AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: CH3OCH2O+O2<=>CH3OCHO+HO2 +4.3800000E-019 +9.5000000E+000 -5.5010000E+003 !\AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) !\COMMENT: ANALOGY TO CH3O+O2<=>CH2O+HO2 CH3OCH2O<=>CH3OCHO+H +3.3000000E+013 +4.0000000E-003 +2.6136300E+004 !\AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). !\COMMENT: ANALOGY TO CH3O DECOMPOSITION HPL. DECREASED BY A FACTOR OF 2 !=========================================================================================================== !\ENDSUBSPECIES: \CH3OCH2O !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CH3OCH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH3OCHO !\MECHCOMMENTS: !\MECHWARNINGS: KPS, 30/07/2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ CH3O+HCO<=>CH3OCHO +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT: Ultan removed 21/08/15 CH3O+HCO<=>CH3OH+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J. Chem. Kinet. 2004, 36, 157. !\COMMENT: Ultan added 21/08/15 CH3+OCHO<=>CH3OCHO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? CH2OCHO+H<=>CH3OCHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT: CH3OCO+H<=>CH3OCHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CH3OCHO+O2<=>CH3OCO+HO2 +1.0000000E+013 +0.0000000E+000 +4.9700000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED? CH3OCHO+O2<=>CH2OCHO+HO2 +2.0500000E+013 +0.0000000E+000 +5.2000000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED? CH3OCHO+OH<=>CH3OCO+H2O +1.5800000E+007 +1.8000000E+000 +9.3400000E+002 !\AUTHOR: !\REF:ANOLOGY TO PROPANE !\COMMENT: WARNING: POOR ANALOGY? CH3OCHO+OH<=>CH2OCHO+H2O +5.2700000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF:ANOLOGY TO PROPANE !\COMMENT: WARNING: POOR ANALOGY? CH3OCHO+HO2<=>CH3OCO+H2O2 +4.8200000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H !\COMMENT: WARNING: POOR ANALOGY? CH3OCHO+HO2<=>CH2OCHO+H2O2 +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H !\COMMENT: WARNING: POOR ANALOGY? CH3OCHO+O<=>CH3OCO+OH +2.7550000E+005 +2.4500000E+000 +2.8300000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: CH3OCHO+O<=>CH2OCHO+OH +9.8000000E+005 +2.4300000E+000 +4.7500000E+003 !\AUTHOR: !\REF: FIT TO COHEN/ WESTBERG '86 !\COMMENT: WARNING: IS THIS A DIRECT EXPERIMENT OR ANALOGY? CH3OCHO+H<=>CH3OCO+H2 +6.5000000E+005 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: CH3OCHO+H<=>CH2OCHO+H2 +6.6500000E+005 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: CH3OCHO+CH3<=>CH3OCO+CH4 +7.5500000E-001 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: CH3OCHO+CH3<=>CH2OCHO+CH4 +4.5200000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: CH3OCHO+CH3O<=>CH3OCO+CH3OH +5.4800000E+011 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED CH3OCHO+CH3O<=>CH2OCHO+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED CH3OCHO+CH3O2<=>CH3OCO+CH3O2H +4.8200000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:ANOLOGY WITH HO2 !\COMMENT: WARNING: IS ANALOGY DATED? CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:ANOLOGY WITH HO2 !\COMMENT: WARNING: IS ANALOGY DATED? CH3OCHO+HCO<=>CH3OCO+CH2O +5.4000000E+006 +1.9000000E+000 +1.7010000E+004 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: CH3OCHO+HCO<=>CH2OCHO+CH2O +1.0250000E+005 +2.5000000E+000 +1.8430000E+004 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL \A \N \EA !___________________________________________________________________________________________________________ CH3OCO<=>CH2OCHO +1.6290000E+012 -1.8000000E-001 +4.0670000E+004 !\AUTHOR: !\REF: !\COMMENT: CH3OCO<=>CH3+CO2 +8.6910000E+017 -1.8100000E+000 +1.3656700E+004 !\AUTHOR: !\REF: !\COMMENT: PLOG / +5.0000000E-002 +9.7200000E+012 -1.3100000E+000 +9.4167000E+003 / PLOG / +1.0000000E+000 +1.2500000E+016 -1.8300000E+000 +1.1340800E+004 / PLOG / +1.0000000E+001 +1.0400000E+018 -2.1000000E+000 +1.2826900E+004 / PLOG / +1.0000000E+002 +8.6900000E+017 -1.8100000E+000 +1.3656700E+004 / CH3OCO<=>CH3O+CO +8.6910000E+017 -1.8100000E+000 +1.3656700E+004 !\AUTHOR: !\REF: !\COMMENT: PLOG / +5.0000000E-002 +1.0300000E+003 +1.2900000E+000 +2.5401000E+004 / PLOG / +1.0000000E+000 +4.0900000E+005 +8.1000000E-001 +2.1969100E+004 / PLOG / +1.0000000E+001 +9.0200000E+014 -1.7200000E+000 +2.1767500E+004 / PLOG / +1.0000000E+002 +2.8250000E+022 -3.4400000E+000 +2.3592400E+004 / CH2O+HCO<=>CH2OCHO +1.5000000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF: !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CH3OCHO !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \C2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C3 !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C3H8 !\MECHCOMMENTS: THE REACTION NC3H7O2+H2<=>NC3H7O2H+H AND RELATED ABSTRACTIONS ARE ILL-DEFINED IN THE REVERSE DIRECTION. WE SHOULD HAVE A RATE RULE FOR ABSTRACTION FROM KHPS DEFINED IN THE OPPOSITE DIRECTION. !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C3H8(+M)<=>CH3+C2H5(+M) +1.2900000E+037 -5.8400000E+000 +9.7380000E+004 !\AUTHOR: !\REF:OEHSCHLAEGER ET AL., PROC COMB INST 30 (2005) 1119-1127 !\COMMENT: LOW / +5.6400000E+074 -1.5740000E+001 +9.8714000E+004 / !LOW-PRESSURE-LIMIT TROE / +3.1000000E-001 +5.0000000E+001 +3.0000000E+003 +9.0000000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / AR / 0.700 / CO / 1.500 / CO2 / 2.000 / CH4 / 2.000 / C2H6 / 3.000 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES NC3H7+H<=>C3H8 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING IC3H7+H<=>C3H8 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C3H8+IC3H7<=>NC3H7+C3H8 +3.0000000E+010 +0.0000000E+000 +1.2900000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING C3H8+O2<=>IC3H7+HO2 +2.0000000E+013 +0.0000000E+000 +4.9640000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: C3H8+H<=>IC3H7+H2 +1.3000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT: C3H8+O<=>IC3H7+OH +5.4900000E+005 +2.5000000E+000 +3.1400000E+003 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT: C3H8+OH<=>IC3H7+H2O +4.6700000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949–1954 !\COMMENT: C3H8+HO2<=>IC3H7+H2O2 +6.3200000E+001 +3.3700000E+000 +1.3720000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: C3H8+CH3<=>IC3H7+CH4 +6.4000000E+004 +2.1700000E+000 +7.5200000E+003 !\AUTHOR: !\REF:FIT TO NIST DATABASE !\COMMENT: C3H8+C2H3<=>IC3H7+C2H4 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING C3H8+C2H5<=>IC3H7+C2H6 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING C3H8+C3H5-A<=>IC3H7+C3H6 +7.9400000E+011 +0.0000000E+000 +1.6200000E+004 !\AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) !\COMMENT: C3H8+CH3O<=>IC3H7+CH3OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: C3H8+CH3O2<=>IC3H7+CH3O2H +1.0190000E+001 +3.5800000E+000 +1.4810000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL C3H8+C2H5O2<=>IC3H7+C2H5O2H +1.0190000E+001 +3.5800000E+000 +1.4810000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL C3H8+NC3H7O2<=>IC3H7+NC3H7O2H +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: C3H8+CH3CO3<=>IC3H7+CH3CO3H +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: C3H8+O2CHO<=>IC3H7+HO2CHO +1.4750000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C3H8+IC3H7O2<=>IC3H7+IC3H7O2H +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: C3H8+O2<=>NC3H7+HO2 +6.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT: C3H8+H<=>NC3H7+H2 +3.4900000E+005 +2.6900000E+000 +6.4500000E+003 !\AUTHOR: !\REF:Curran estimate, 15% lower than Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. C3H8+O<=>NC3H7+OH +3.7100000E+006 +2.4000000E+000 +5.5050000E+003 !\AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT: C3H8+OH<=>NC3H7+H2O +1.0540000E+010 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949–1954 !\COMMENT: C3H8+HO2<=>NC3H7+H2O2 +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: C3H8+CH3<=>NC3H7+CH4 +9.0400000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: C3H8+C2H3<=>NC3H7+C2H4 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING C3H8+C2H5<=>NC3H7+C2H6 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING C3H8+C3H5-A<=>NC3H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 !\AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) !\COMMENT: C3H8+CH3O<=>NC3H7+CH3OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: C3H8+CH3O2<=>NC3H7+CH3O2H +1.3860000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL C3H8+C2H5O2<=>NC3H7+C2H5O2H +1.3860000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL C3H8+NC3H7O2<=>NC3H7+NC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C3H8+IC3H7O2<=>NC3H7+IC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C3H8+CH3CO3<=>NC3H7+CH3CO3H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C3H8+O2CHO<=>NC3H7+HO2CHO +5.5200000E+004 +2.5500000E+000 +1.6480000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_RECOMBIN \A \N \EA !___________________________________________________________________________________________________________ IC3H7+H<=>C2H5+CH3 +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\COMMENT: IC3H7+OH<=>C3H6+H2O +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: IC3H7+O<=>CH3COCH3+H +4.8180000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: IC3H7+O<=>CH3CHO+CH3 +4.8180000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+RO2 \A \N \EA !___________________________________________________________________________________________________________ NC3H7+HO2<=>NC3H7O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE NC3H7+CH3O2<=>NC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IC3H7+HO2<=>IC3H7O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IC3H7+CH3O2<=>IC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE !=========================================================================================================== !\SUBSPECIES: \NC3H7O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ C2H5+CH2O<=>NC3H7O +1.0000000E+011 +0.0000000E+000 +3.4960000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250–275. !\COMMENT: C2H5CHO+H<=>NC3H7O +4.0000000E+012 +0.0000000E+000 +6.2600000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250–275. !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \NC3H7O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \IC3H7O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ CH3+CH3CHO<=>IC3H7O +1.0000000E+011 +0.0000000E+000 +9.2560000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250–275. !\COMMENT: CH3COCH3+H<=>IC3H7O +2.0000000E+012 +0.0000000E+000 +7.2700000E+003 !\AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250–275. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ IC3H7O+O2<=>CH3COCH3+HO2 +9.0900000E+009 +0.0000000E+000 +3.9000000E+002 !\AUTHOR: !\REF:BALLA ET AL., CHEM. PHYSICS, 99, 323 (1985) !\COMMENT: WARNING: INCREDIBLY OLD RATE CONSTANT. !=========================================================================================================== !\ENDSUBSPECIES: \IC3H7O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ NC3H7+O2<=>C3H6+HO2 +3.0000000E-019 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF:REF:CURRAN INC. INT J CHEM KINET 38: 250–275, 2006 !\COMMENT: NC3H7+O2<=>NC3H7O2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\COMMENT: !0512 ADD KWZ PLOG / +1.0000000E-002 +9.2000000E+008 +4.0500000E-001 -4.3986500E+003 / PLOG / +1.0000000E-001 +1.4500000E+014 -9.8400000E-001 -1.7108000E+003 / PLOG / +1.0000000E+000 +2.0900000E+013 -4.9900000E-001 -9.3842300E+002 / PLOG / +1.0000000E+001 +1.1500000E+020 -2.4200000E+000 +2.4512600E+003 / PLOG / +1.0000000E+002 +2.0700000E+016 -1.3000000E+000 +8.0341900E+002 / IC3H7+O2<=>IC3H7O2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\COMMENT: !0512 ADD KWZ PLOG / +1.0000000E-002 +7.3300000E+005 +1.3300000E+000 -6.3456400E+003 / PLOG / +1.0000000E-001 +2.2400000E+011 -1.0500000E-001 -3.6978700E+003 / PLOG / +1.0000000E+000 +1.5400000E+018 -2.0200000E+000 -4.9856700E+002 / PLOG / +1.0000000E+001 +6.7400000E+027 -4.8500000E+000 +3.7798200E+003 / PLOG / +1.0000000E+002 +1.6700000E+029 -5.1500000E+000 +5.0364500E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA !___________________________________________________________________________________________________________ IC3H7O2<=>C3H6+HO2 +1.2240000E+009 +1.2800000E+000 +3.0000000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING: CANNOT TELL WHAT REFERENCE IS NC3H7O2<=>C3H6+HO2 +6.2400000E+008 +1.2500000E+000 +2.9600000E+004 !\AUTHOR: !\REF: \VLN 2011 !\COMMENT: WARNING: CANNOT TELL WHAT REFERENCE IS !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_QOOH \A \N \EA !___________________________________________________________________________________________________________ NC3H7O2<=>C3H6OOH1-2 +4.0900000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE NC3H7O2<=>C3H6OOH1-3 +3.5660000E+006 +1.6000000E+000 +2.1000000E+004 !\AUTHOR: !\REF !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE IC3H7O2<=>C3H6OOH2-1 +2.9170000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE !___________________________________________________________________________________________________________ !\REACTIONCLASS: \QOOH_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C3H6OOH1-2<=>C3H6O1-2+OH +1.2100000E+009 +1.0500000E+000 +1.1300000E+004 !\AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 !\COMMENT: C3H6OOH1-3<=>C3H6O1-3+OH +2.6400000E+009 +7.1000000E-001 +1.8500000E+004 !\AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 !\COMMENT: C3H6OOH1-2<=>C3H6+HO2 +2.3400000E+010 +7.7000000E-001 +1.5300000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: C3H6OOH1-3=>OH+CH2O+C2H4 +2.8900000E+009 +1.3000000E+000 +2.6700000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: C3H6OOH2-1<=>C2H3OOH+CH3 +8.5600000E+010 +8.5000000E-001 +3.0700000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: C3H6OOH1-2=>C2H4+CH2O+OH +1.3100000E+033 -7.0100000E+000 +4.8120000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \QOOH_O2_O2QOOH \A \N \EA !___________________________________________________________________________________________________________ C3H6OOH1-2+O2<=>C3H6OOH1-2O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT: C3H6OOH1-3+O2<=>C3H6OOH1-3O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT: C3H6OOH2-1+O2<=>C3H6OOH2-1O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \O2QOOH_ISOMERISATION \A \N \EA !___________________________________________________________________________________________________________ C3H6OOH1-2O2<=>C3H51-2,3OOH +2.9170000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT: C3H6OOH1-3O2<=>C3H52-1,3OOH +4.0090000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT: C3H6OOH2-1O2<=>C3H51-2,3OOH +3.5660000E+006 +1.6000000E+000 +2.1000000E+004 !\AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT: C3H51-2,3OOH<=>AC3H5OOH+HO2 +2.5600000E+013 -4.9000000E-001 +1.7770000E+004 !\AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. SINEAD, MOD 0509 KWZ !\COMMENT: C3H52-1,3OOH<=>AC3H5OOH+HO2 +1.1500000E+014 -6.3000000E-001 +1.7250000E+004 !\AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. SINEAD, MOD 0509 KWZ !\COMMENT: C3H51-2,3OOH<=>C3H5O1-2OOH-3+OH +4.4500000E+009 +8.6000000E-001 +1.0800000E+004 !\AUTHOR: !\REF: !\COMMENT: C3H51-2,3OOH<=>C3H5O1-3OOH-2+OH +2.6400000E+009 +7.1000000E-001 +1.8500000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. C3H52-1,3OOH<=>C3H5O1-2OOH-3+OH +1.2100000E+009 +1.0500000E+000 +1.1300000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. C3H5O1-2OOH-3=>CH2CHO+CH2O+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. C3H5O1-3OOH-2=>CH2CHO+CH2O+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. !___________________________________________________________________________________________________________ !\REACTIONCLASS: \O2QOOH_KHP \A \N \EA !___________________________________________________________________________________________________________ C3H6OOH1-2O2<=>C3KET12+OH +6.0000000E+011 +0.0000000E+000 +2.6400000E+004 !\AUTHOR: !\REF:Sharma 080415A !\COMMENT: C3H6OOH1-3O2<=>C3KET13+OH +7.5000000E+010 +0.0000000E+000 +2.1400000E+004 !\AUTHOR: !\REF:Sharma 080415A !\COMMENT: C3H6OOH2-1O2<=>C3KET21+OH +3.0000000E+011 +0.0000000E+000 +2.3850000E+004 !\AUTHOR: !\REF:Sharma 080415A !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !___________________________________________________________________________________________________________ C3KET12=>CH3CHO+HCO+OH +9.5000000E+015 +0.0000000E+000 +4.2540000E+004 !\AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: C3KET13=>CH2O+CH2CHO+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: C3KET21=>CH2O+CH3CO+OH +1.0000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: C3KET21=>OH+CH2O+CO+CH3 +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: C2H3OOH<=>CH2CHO+OH +8.4000000E+014 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING C2H3OOH=>CH2CO+H+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !ANALOGY TO IC4H7OOH DECOMPOSITION C3KET21<=>CH3COCH2O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 / PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 / PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 / PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 / PLOG / +1.0000000E+002 +1.2800000E+027 -3.6100000E+000 +4.6333100E+004 / !=========================================================================================================== !\SUBSPECIES: \NC3H7O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ NC3H7O2H<=>NC3H7O+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ NC3H7O2+H2<=>NC3H7O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: NC3H7O2+HO2<=>NC3H7O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: NC3H7O2+CH2O<=>NC3H7O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: NC3H7O2+CH4<=>NC3H7O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: NC3H7O2+CH3OH<=>NC3H7O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: NC3H7O2+CH3CHO<=>NC3H7O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: NC3H7O2+C2H4<=>NC3H7O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: NC3H7O2+C2H6<=>NC3H7O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: NC3H7O2+C2H3CHO<=>NC3H7O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: NC3H7O2+C2H5CHO<=>NC3H7O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \NC3H7O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ NC3H7O2+NC3H7O2=>NC3H7O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: NC3H7O2+CH3CO3=>NC3H7O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: NC3H7O2+C2H5O2=>NC3H7O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: NC3H7O2+CH3<=>NC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: NC3H7O2+C2H5<=>NC3H7O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: NC3H7O2+IC3H7<=>NC3H7O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: NC3H7O2+NC3H7<=>NC3H7O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: NC3H7O2+C3H5-A<=>NC3H7O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: NC3H7O2+CH3O2=>NC3H7O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \IC3H7O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ IC3H7O+OH<=>IC3H7O2H +1.0000000E+015 -8.0000000E-001 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: HOW DOES REVERSE DECOMPOSITION RATE CONSTANT COMPARE WITH CH3O+OH? ARE THERMODYNAMICS SENSIBLE? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ IC3H7O2+H2<=>IC3H7O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: IC3H7O2+HO2<=>IC3H7O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: IC3H7O2+CH2O<=>IC3H7O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: IC3H7O2+CH4<=>IC3H7O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: IC3H7O2+CH3CHO<=>IC3H7O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: IC3H7O2+C2H4<=>IC3H7O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: IC3H7O2+CH3OH<=>IC3H7O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: IC3H7O2+C2H6<=>IC3H7O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: IC3H7O2+C2H3CHO<=>IC3H7O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: IC3H7O2+C2H5CHO<=>IC3H7O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC3H7O2+CH3CO3=>IC3H7O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC3H7O2+C2H5O2=>IC3H7O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC3H7O2+NC3H7O2=>IC3H7O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC3H7O2+CH3<=>IC3H7O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC3H7O2+C2H5<=>IC3H7O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC3H7O2+IC3H7<=>IC3H7O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC3H7O2+NC3H7<=>IC3H7O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC3H7O2+C3H5-A<=>IC3H7O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \IC3H7O2H !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C3H6O1-2/C3H6O1-3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C3H6O1-2<=>C2H4+CH2O +6.0000000E+014 +0.0000000E+000 +6.0000000E+004 !\AUTHOR: !\REF:!\FLOWERS, M. C., J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) !\COMMENT: WARNING: REACTION IN WRONG CLASS C3H6O1-2+OH=>CH2O+C2H3+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: WARNING: WHAT ARE SOURCES OF RATE CONSTANTS? C3H6O1-2+H=>CH2O+C2H3+H2 +2.6300000E+007 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C3H6O1-2+O=>CH2O+C2H3+OH +8.4300000E+013 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C3H6O1-2+HO2=>CH2O+C2H3+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C3H6O1-2+CH3O2=>CH2O+C2H3+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C3H6O1-2+CH3=>CH2O+C2H3+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C3H6O1-3<=>C2H4+CH2O +6.0000000E+014 +0.0000000E+000 +6.0000000E+004 !\AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT: WARNING: REACTION IN WRONG CLASS C3H6O1-3+OH=>CH2O+C2H3+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT ARE SOURCES OF RATE CONSTANTS? C3H6O1-3+O=>CH2O+C2H3+OH +8.4300000E+013 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: C3H6O1-3+H=>CH2O+C2H3+H2 +2.6300000E+007 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: C3H6O1-3+CH3O2=>CH2O+C2H3+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: C3H6O1-3+HO2=>CH2O+C2H3+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: C3H6O1-3+CH3=>CH2O+C2H3+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: C3H6O1-2/C3H6O1-3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C3H8 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C3H6 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C2H3+CH3(+M)<=>C3H6(+M) +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING LOW / +4.2700000E+058 -1.1940000E+001 +9.7698000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.7500000E-001 +1.3410000E+003 +6.0000000E+004 +1.0140000E+004 / !TROE PARAMETERS CH2(S)+C2H4<=>CC3H6 +1.4400000E+051 -1.3100000E+001 +1.4200000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +1.4400000E+051 -1.3100000E+001 +1.4200000E+004 / PLOG / +1.0000000E-001 +3.3800000E+054 -1.3600000E+001 +1.6500000E+004 / PLOG / +1.0000000E+000 +1.3500000E+054 -1.3000000E+001 +1.8900000E+004 / PLOG / +1.0000000E+001 +2.7300000E+047 -1.0800000E+001 +1.4200000E+004 / PLOG / +1.0000000E+002 +2.7100000E+050 -1.1200000E+001 +1.6700000E+004 / DUP CH2(S)+C2H4<=>CC3H6 +6.1600000E+040 -1.0500000E+001 +5.4281000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +6.1600000E+040 -1.0500000E+001 +5.4281000E+003 / PLOG / +1.0000000E-001 +6.9300000E+041 -1.0300000E+001 +6.1889000E+003 / PLOG / +1.0000000E+000 +1.8100000E+037 -8.5500000E+000 +5.5210000E+003 / PLOG / +1.0000000E+001 +4.2600000E+037 -8.3200000E+000 +4.7702000E+003 / PLOG / +1.0000000E+002 +4.6800000E+035 -7.3700000E+000 +4.6891000E+003 / DUP CH2(S)+C2H4<=>C3H6 +4.8200000E+057 -1.4300000E+001 +1.7100000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +4.8200000E+057 -1.4300000E+001 +1.7100000E+004 / PLOG / +1.0000000E-001 +3.8400000E+059 -1.4400000E+001 +1.8400000E+004 / PLOG / +1.0000000E+000 +2.1300000E+058 -1.3500000E+001 +2.0400000E+004 / PLOG / +1.0000000E+001 +8.4800000E+052 -1.1600000E+001 +2.0700000E+004 / PLOG / +1.0000000E+002 +6.0700000E+047 -9.8500000E+000 +2.2100000E+004 / DUP CH2(S)+C2H4<=>C3H6 +1.1500000E+045 -1.1100000E+001 +6.1452000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +1.1500000E+045 -1.1100000E+001 +6.1452000E+003 / PLOG / +1.0000000E-001 +1.8300000E+045 -1.0700000E+001 +6.6385000E+003 / PLOG / +1.0000000E+000 +1.3000000E+040 -8.7700000E+000 +5.8638000E+003 / PLOG / +1.0000000E+001 +2.2700000E+032 -6.1400000E+000 +4.3179000E+003 / PLOG / +1.0000000E+002 +1.2800000E+024 -3.4900000E+000 +2.5299000E+003 / DUP CH2(S)+C2H4<=>C3H5-A+H +8.2000000E+019 -2.0600000E+000 +1.1500000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +8.2000000E+019 -2.0600000E+000 +1.1500000E+003 / PLOG / +1.0000000E-001 +2.2700000E+021 -2.4400000E+000 +2.6500000E+003 / PLOG / +1.0000000E+000 +4.4400000E+035 -6.5500000E+000 +1.3900000E+004 / PLOG / +1.0000000E+001 +1.1800000E+028 -4.0900000E+000 +1.4000000E+004 / PLOG / +1.0000000E+002 +6.5100000E+026 -3.5800000E+000 +1.8900000E+004 / DUP CH2(S)+C2H4<=>C3H5-A+H +1.0800000E+007 +1.6200000E+000 -3.1746000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +1.0800000E+007 +1.6200000E+000 -3.1746000E+003 / PLOG / +1.0000000E-001 +1.3700000E+005 +2.1500000E+000 -3.7992000E+003 / PLOG / +1.0000000E+000 +3.8900000E+014 -4.2000000E-001 +1.2376000E+003 / PLOG / +1.0000000E+001 +2.4500000E+010 +6.7000000E-001 +7.5093000E+002 / PLOG / +1.0000000E+002 +1.8100000E+002 +2.9700000E+000 -7.4603000E+002 / DUP CH2(S)+C2H4<=>C2H3+CH3 +1.7700000E+019 -1.9400000E+000 +6.7900000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +1.7700000E+019 -1.9400000E+000 +6.7900000E+003 / PLOG / +1.0000000E-001 +1.6800000E+019 -1.8000000E+000 +4.3100000E+003 / PLOG / +1.0000000E+000 +4.1600000E+024 -3.1900000E+000 +9.7600000E+003 / PLOG / +1.0000000E+001 +7.8900000E+024 -3.0700000E+000 +1.3900000E+004 / PLOG / +1.0000000E+002 +7.3600000E+029 -4.2800000E+000 +2.3800000E+004 / DUP CH2(S)+C2H4<=>C2H3+CH3 +4.3000000E+012 +1.9000000E-001 -1.1041000E+002 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +4.3000000E+012 +1.9000000E-001 -1.1041000E+002 / PLOG / +1.0000000E-001 +2.2600000E+011 +5.4000000E-001 +4.7810000E+001 / PLOG / +1.0000000E+000 +4.9200000E+009 +1.0200000E+000 +5.9977000E+002 / PLOG / +1.0000000E+001 +1.4700000E+008 +1.3300000E+000 +1.2284000E+003 / PLOG / +1.0000000E+002 +8.1100000E+010 +5.5000000E-001 +5.5065000E+003 / DUP C2H3+CH3<=>C3H5-A+H +4.1200000E+029 -4.9500000E+000 +8.0000000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +4.1200000E+029 -4.9500000E+000 +8.0000000E+003 / PLOG / +1.0000000E-001 +4.8600000E+030 -5.0300000E+000 +1.1300000E+004 / PLOG / +1.0000000E+000 +5.3000000E+029 -4.5700000E+000 +1.4400000E+004 / PLOG / +1.0000000E+001 +1.3200000E+030 -4.5400000E+000 +1.9300000E+004 / PLOG / +1.0000000E+002 +5.1600000E+028 -4.0300000E+000 +2.3800000E+004 / DUP C2H3+CH3<=>C3H5-A+H +5.7300000E+015 -7.7000000E-001 +1.1959000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +5.7300000E+015 -7.7000000E-001 +1.1959000E+003 / PLOG / +1.0000000E-001 +2.0600000E+013 -7.4000000E-002 +1.4287000E+003 / PLOG / +1.0000000E+000 +4.4800000E+010 +6.0000000E-001 +1.4216000E+003 / PLOG / +1.0000000E+001 +4.1000000E+006 +1.7100000E+000 +1.0569000E+003 / PLOG / +1.0000000E+002 +1.3700000E-001 +3.9100000E+000 -3.5355000E+002 / DUP C3H6<=>C2H3+CH3 +1.8800000E+078 -1.8700000E+001 +1.3000000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +1.8800000E+078 -1.8700000E+001 +1.3000000E+005 / PLOG / +1.0000000E-001 +8.7300000E+076 -1.7900000E+001 +1.3200000E+005 / PLOG / +1.0000000E+000 +5.8000000E+075 -1.7200000E+001 +1.3400000E+005 / PLOG / +1.0000000E+001 +8.1200000E+071 -1.5800000E+001 +1.3600000E+005 / PLOG / +1.0000000E+002 +2.1500000E+064 -1.3400000E+001 +1.3500000E+005 / DUP C3H6<=>C2H3+CH3 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 / PLOG / +1.0000000E-001 +2.0000000E+060 -1.3700000E+001 +1.1489000E+005 / PLOG / +1.0000000E+000 +6.7000000E+054 -1.1800000E+001 +1.1384000E+005 / PLOG / +1.0000000E+001 +1.0600000E+047 -9.2700000E+000 +1.1151000E+005 / PLOG / +1.0000000E+002 +7.2900000E+038 -6.7000000E+000 +1.0874000E+005 / DUP C3H6<=>C3H5-A+H +9.1600000E+074 -1.7600000E+001 +1.2000000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +9.1600000E+074 -1.7600000E+001 +1.2000000E+005 / PLOG / +1.0000000E-001 +1.7300000E+070 -1.6000000E+001 +1.2000000E+005 / PLOG / +1.0000000E+000 +1.0800000E+071 -1.5900000E+001 +1.2486000E+005 / PLOG / +1.0000000E+001 +6.4000000E+065 -1.4200000E+001 +1.2500000E+005 / PLOG / +1.0000000E+002 +8.0500000E+056 -1.1500000E+001 +1.2200000E+005 / DUP C3H6<=>C3H5-A+H +2.9800000E+054 -1.2300000E+001 +1.0120000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +2.9800000E+054 -1.2300000E+001 +1.0120000E+005 / PLOG / +1.0000000E-001 +1.3700000E+043 -8.8700000E+000 +9.6365000E+004 / PLOG / +1.0000000E+000 +6.2800000E+042 -8.5100000E+000 +9.8004000E+004 / PLOG / +1.0000000E+001 +4.7300000E+035 -6.2600000E+000 +9.5644000E+004 / PLOG / +1.0000000E+002 +4.3400000E+028 -4.0600000E+000 +9.3114000E+004 / DUP C3H6<=>CC3H6 +1.2600000E+064 -1.5600000E+001 +9.5000000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +1.2600000E+064 -1.5600000E+001 +9.5000000E+004 / PLOG / +1.0000000E-001 +3.9400000E+067 -1.6200000E+001 +1.0100000E+005 / PLOG / +1.0000000E+000 +6.1400000E+068 -1.6200000E+001 +1.0600000E+005 / PLOG / +1.0000000E+001 +9.7000000E+066 -1.5300000E+001 +1.0900000E+005 / PLOG / +1.0000000E+002 +1.4500000E+062 -1.3600000E+001 +1.1000000E+005 / DUP C3H6<=>CC3H6 +4.8400000E+041 -9.6200000E+000 +7.9528000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +4.8400000E+041 -9.6200000E+000 +7.9528000E+004 / PLOG / +1.0000000E-001 +8.0700000E+044 -1.0200000E+001 +8.2671000E+004 / PLOG / +1.0000000E+000 +1.1500000E+047 -1.0600000E+001 +8.5502000E+004 / PLOG / +1.0000000E+001 +1.3300000E+039 -7.9800000E+000 +8.3303000E+004 / PLOG / +1.0000000E+002 +4.9700000E+031 -5.6000000E+000 +8.0987000E+004 / DUP CC3H6<=>C3H5-A+H +2.3300000E+063 -1.4600000E+001 +1.0300000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +2.3300000E+063 -1.4600000E+001 +1.0300000E+005 / PLOG / +1.0000000E-001 +7.0300000E+063 -1.4400000E+001 +1.0700000E+005 / PLOG / +1.0000000E+000 +5.0700000E+064 -1.4300000E+001 +1.1200000E+005 / PLOG / +1.0000000E+001 +4.9200000E+061 -1.3200000E+001 +1.1500000E+005 / PLOG / +1.0000000E+002 +4.8200000E+057 -1.1700000E+001 +1.1800000E+005 / DUP CC3H6<=>C3H5-A+H +1.1200000E+040 -8.3700000E+000 +8.5836000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +1.1200000E+040 -8.3700000E+000 +8.5836000E+004 / PLOG / +1.0000000E-001 +1.0600000E+041 -8.3300000E+000 +8.8499000E+004 / PLOG / +1.0000000E+000 +8.2300000E+043 -8.8800000E+000 +9.2907000E+004 / PLOG / +1.0000000E+001 +1.2700000E+039 -7.3300000E+000 +9.3401000E+004 / PLOG / +1.0000000E+002 +1.4500000E+028 -4.0200000E+000 +9.0995000E+004 / DUP CC3H6<=>C2H3+CH3 +8.3100000E+064 -1.5100000E+001 +1.1100000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +8.3100000E+064 -1.5100000E+001 +1.1100000E+005 / PLOG / +1.0000000E-001 +8.2900000E+064 -1.4700000E+001 +1.1400000E+005 / PLOG / +1.0000000E+000 +1.0000000E+070 -1.5700000E+001 +1.2200000E+005 / PLOG / +1.0000000E+001 +1.6600000E+067 -1.4600000E+001 +1.2400000E+005 / PLOG / +1.0000000E+002 +7.8700000E+062 -1.3100000E+001 +1.2700000E+005 / DUP CC3H6<=>C2H3+CH3 +1.5100000E+049 -1.1000000E+001 +9.9748000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +1.5100000E+049 -1.1000000E+001 +9.9748000E+004 / PLOG / +1.0000000E-001 +1.0500000E+045 -9.4600000E+000 +9.9275000E+004 / PLOG / +1.0000000E+000 +3.3900000E+050 -1.0600000E+001 +1.0422000E+005 / PLOG / +1.0000000E+001 +1.7600000E+047 -9.4300000E+000 +1.0493000E+005 / PLOG / +1.0000000E+002 +1.8800000E+039 -6.9300000E+000 +1.0398000E+005 / DUP C3H5-T+H<=>C3H6 +4.9600000E+060 -1.5200000E+001 +1.8000000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +4.9600000E+060 -1.5200000E+001 +1.8000000E+004 / PLOG / +1.0000000E-001 +3.2000000E+062 -1.5100000E+001 +2.0100000E+004 / PLOG / +1.0000000E+000 +2.3100000E+060 -1.4000000E+001 +2.1900000E+004 / PLOG / +1.0000000E+001 +3.6900000E+054 -1.2000000E+001 +2.2100000E+004 / PLOG / +1.0000000E+002 +1.1500000E+050 -1.0400000E+001 +2.3300000E+004 / DUP C3H5-T+H<=>C3H6 +1.4900000E+048 -1.2000000E+001 +7.2033000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +1.4900000E+048 -1.2000000E+001 +7.2033000E+003 / PLOG / +1.0000000E-001 +6.7600000E+046 -1.1100000E+001 +7.6299000E+003 / PLOG / +1.0000000E+000 +1.0900000E+040 -8.6600000E+000 +6.4478000E+003 / PLOG / +1.0000000E+001 +2.3800000E+031 -5.7300000E+000 +4.5060000E+003 / PLOG / +1.0000000E+002 +5.6900000E+025 -3.8300000E+000 +3.2504000E+003 / DUP C3H5-T+H<=>C3H5-A+H +2.1100000E+017 -1.0800000E+000 +1.2900000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +2.1100000E+017 -1.0800000E+000 +1.2900000E+003 / PLOG / +1.0000000E-001 +9.0500000E+029 -4.9100000E+000 +8.5400000E+003 / PLOG / +1.0000000E+000 +2.9800000E+030 -4.7900000E+000 +1.2000000E+004 / PLOG / +1.0000000E+001 +8.2200000E+028 -4.1400000E+000 +1.5400000E+004 / PLOG / +1.0000000E+002 +2.2800000E+029 -4.1200000E+000 +2.0900000E+004 / DUP C3H5-T+H<=>C3H5-A+H +6.4100000E+003 +2.6100000E+000 -3.7784000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +6.4100000E+003 +2.6100000E+000 -3.7784000E+003 / PLOG / +1.0000000E-001 +5.1900000E+014 -3.0000000E-001 +1.0904000E+003 / PLOG / +1.0000000E+000 +8.1700000E+011 +4.9000000E-001 +1.1846000E+003 / PLOG / +1.0000000E+001 +2.7900000E+009 +1.0900000E+000 +1.1875000E+003 / PLOG / +1.0000000E+002 +6.7500000E+003 +2.7000000E+000 +3.7380000E+002 / DUP C3H5-T+H<=>C2H3+CH3 +3.3100000E+016 -6.9000000E-001 +5.2000000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +3.3100000E+016 -6.9000000E-001 +5.2000000E+003 / PLOG / +1.0000000E-001 +9.0400000E+016 -8.1000000E-001 +4.8000000E+003 / PLOG / +1.0000000E+000 +2.0100000E+024 -2.8600000E+000 +1.0900000E+004 / PLOG / +1.0000000E+001 +2.7500000E+026 -3.3100000E+000 +1.5800000E+004 / PLOG / +1.0000000E+002 +3.1500000E+032 -4.8300000E+000 +2.6000000E+004 / DUP C3H5-T+H<=>C2H3+CH3 +8.0400000E+013 -1.4000000E-001 +1.1500000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? PLOG / +1.0000000E-002 +8.0400000E+013 -1.4000000E-001 +1.1500000E+003 / PLOG / +1.0000000E-001 +7.1700000E+010 +6.7000000E-001 +6.7380000E+002 / PLOG / +1.0000000E+000 +9.9700000E+008 +1.3600000E+000 +1.5964000E+003 / PLOG / +1.0000000E+001 +7.4100000E+007 +1.5700000E+000 +2.1088000E+003 / PLOG / +1.0000000E+002 +2.7000000E+012 +3.2000000E-001 +6.7918000E+003 / DUP C3H6<=>C3H5-S+H +7.7100000E+069 -1.6090000E+001 +1.4000000E+005 !\AUTHOR: !\REF: !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C3H6+H<=>C3H5-A+H2 +3.6440000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? C3H6+O2<=>C3H5-A+HO2 +5.9600000E+019 -1.6700000E+000 +4.6192100E+004 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT: C3H6+O<=>C3H5-A+OH +5.2400000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS CAVALOTTI RELEASED UPDATED RATE CONSTANTS FOR THIS? C3H6+OH<=>C3H5-A+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF: WARNING: NO REFERENCE !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION? C3H6+HO2<=>C3H5-A+H2O2 +3.0700000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? C3H6+CH3<=>C3H5-A+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: C3H6+CH3O<=>C3H5-A+CH3OH +8.4000000E+010 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: BILL !\COMMENT: !\REF: REDUCED EA BY DIFFERENCE BETWEEN BD FOR SECONDARY ALKYL AND PRIMARY ALL C3H6+CH3O2<=>C3H5-A+CH3O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM C3H6+C2H5<=>C3H5-A+C2H6 +1.0000000E+011 +0.0000000E+000 +9.8000000E+003 !\AUTHOR: !\REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: C3H6+C2H5O2<=>C3H5-A+C2H5O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: C3H6+CH3CO3<=>C3H5-A+CH3CO3H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM C3H6+H<=>C3H5-T+H2 +1.4980000E+002 +3.3810000E+000 +8.9095000E+003 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? C3H6+O<=>C3H5-T+OH +6.0300000E+010 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: C3H6+OH<=>C3H5-T+H2O +1.8000000E+006 +1.9790000E+000 +2.2352000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION? C3H6+HO2<=>C3H5-T+H2O2 +1.5600000E+004 +2.8200000E+000 +2.4427900E+004 !\AUTHOR: !\REF: C3 NUIG CALCULATION J.M !\COMMENT: WARNING: RESULTS ARE NOW PUBLISHED, UPDATED REFERENCE C3H6+O2<=>C3H5-T+HO2 +1.0000000E+013 +0.0000000E+000 +5.8770000E+004 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT: WARNING: HOW WAS THIS ESTIMATED? C3H6+CH3<=>C3H5-T+CH4 +8.4000000E-001 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: C3H6+H<=>C3H5-S+H2 +5.1010000E+002 +3.2340000E+000 +1.2357000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? DUP C3H6+H<=>C3H5-S+H2 +3.9690000E+002 +3.2520000E+000 +1.2007000E+004 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? DUP C3H6+O2<=>C3H5-S+HO2 +2.0000000E+013 +0.0000000E+000 +6.2270000E+004 !\AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT: C3H6+O<=>C3H5-S+OH +1.2000000E+011 +7.0000000E-001 +8.9591000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: C3H6+OH<=>C3H5-S+H2O +1.8600000E+005 +2.3690000E+000 +2.5020000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION? C3H6+HO2<=>C3H5-S+H2O2 +9.5700000E+002 +3.0590000E+000 +2.0798600E+004 !\AUTHOR: !\REF: C3 NUIG CALCULATION J.M !\COMMENT: WARNING: RESULTS ARE NOW PUBLISHED, UPDATED REFERENCE C3H6+CH3<=>C3H5-S+CH4 +1.3480000E+000 +3.5000000E+000 +1.2850000E+004 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ C3H6+O<=>C2H5+HCO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE. C3H6+O=>CH2CO+CH3+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE. C3H6+O=>CH3CHCO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE. !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ C3H6+H<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? PLOG / +1.3000000E-003 +7.9900000E+081 -2.3161000E+001 +2.2239000E+004 / PLOG / +4.0000000E-002 +4.2400000E+068 -1.8427000E+001 +1.9665000E+004 / PLOG / +1.0000000E+000 +1.0400000E+049 -1.1500000E+001 +1.5359000E+004 / PLOG / +1.0000000E+001 +6.2000000E+041 -8.8920000E+000 +1.4637000E+004 / PLOG / +1.0000000E+002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / !PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ DUP C3H6+H<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? PLOG / +1.3000000E-003 +1.8500000E+026 -5.8300000E+000 +3.8658000E+003 / PLOG / +4.0000000E-002 +2.8200000E+030 -6.4900000E+000 +5.4708000E+003 / PLOG / +1.0000000E+000 +3.7800000E+028 -5.5700000E+000 +5.6251000E+003 / PLOG / +1.0000000E+001 +1.4600000E+025 -4.2800000E+000 +5.2478000E+003 / PLOG / +1.0000000E+002 +4.2200000E+027 -4.3900000E+000 +9.3458000E+003 / !PLOG/ 100.0000 7.240E+026 -4.210 6825.0/ DUP C3H6+H<=>C2H4+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? PLOG / +1.3000000E-003 +1.5400000E+009 +1.3500000E+000 +2.5420000E+003 / PLOG / +4.0000000E-002 +7.8800000E+010 +8.7000000E-001 +3.5996000E+003 / PLOG / +1.0000000E+000 +2.6700000E+012 +4.7000000E-001 +5.4311000E+003 / PLOG / +1.0000000E+001 +9.2500000E+022 -2.6000000E+000 +1.2898000E+004 / PLOG / +1.0000000E+002 +1.3200000E+023 -2.4200000E+000 +1.6500000E+004 / DUP C3H6+H<=>C2H4+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? PLOG / +1.3000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +4.0000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +1.0000000E+000 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +1.0000000E+001 +1.2400000E+005 +2.5200000E+000 +3.6791000E+003 / PLOG / +1.0000000E+002 +2.5100000E+003 +2.9100000E+000 +3.9809000E+003 / DUP C3H6+H<=>IC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? PLOG / +1.3000000E-003 +1.3500000E+044 -1.0680000E+001 +8.1964000E+003 / PLOG / +4.0000000E-002 +2.1100000E+057 -1.4230000E+001 +1.5147000E+004 / PLOG / +1.0000000E+000 +3.2600000E+061 -1.4940000E+001 +2.0161000E+004 / PLOG / +1.0000000E+001 +5.3000000E+056 -1.3120000E+001 +2.0667000E+004 / PLOG / +1.0000000E+002 +1.1100000E+050 -1.0800000E+001 +2.0202000E+004 / DUP C3H6+H<=>IC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? PLOG / +1.3000000E-003 +2.1700000E+130 -3.2580000E+001 +1.3614000E+005 / PLOG / +4.0000000E-002 +2.2500000E+029 -5.8400000E+000 +4.2419000E+003 / PLOG / +1.0000000E+000 +1.0600000E+030 -5.6300000E+000 +5.6134000E+003 / PLOG / +1.0000000E+001 +6.1100000E+026 -4.4400000E+000 +5.1823000E+003 / PLOG / +1.0000000E+002 +2.7300000E+023 -3.2600000E+000 +4.5970000E+003 / DUP C2H4+CH3<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? PLOG / +1.3000000E-003 +8.6700000E+048 -1.2540000E+001 +1.8206000E+004 / PLOG / +4.0000000E-002 +1.0600000E+049 -1.2040000E+001 +2.0001000E+004 / PLOG / +1.0000000E+000 +7.6700000E+047 -1.1170000E+001 +2.2366000E+004 / PLOG / +1.0000000E+001 +1.8100000E+045 -1.0030000E+001 +2.3769000E+004 / PLOG / +1.0000000E+002 +2.0400000E+040 -8.2500000E+000 +2.4214000E+004 / DUP C2H4+CH3<=>NC3H7 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? PLOG / +1.3000000E-003 +1.1200000E+043 -1.1300000E+001 +1.3080000E+004 / PLOG / +4.0000000E-002 +7.2800000E+039 -9.8800000E+000 +1.3164000E+004 / PLOG / +1.0000000E+000 +2.6000000E+033 -7.4600000E+000 +1.2416000E+004 / PLOG / +1.0000000E+001 +3.8500000E+027 -5.3800000E+000 +1.1455000E+004 / PLOG / +1.0000000E+002 +1.6600000E+021 -3.1700000E+000 +1.0241000E+004 / DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA !___________________________________________________________________________________________________________ C3H6+HO2<=>C3H6OOH2-1 +4.8500000E-021 +2.6500000E+000 +1.1201000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp PLOG / +1.3000000E-002 +1.3100000E+013 -1.8400000E+000 +8.5610000E+003 / PLOG / +9.8690000E-001 +5.9300000E+017 -2.6100000E+000 +1.1533000E+004 / PLOG / +9.8700000E+000 +8.3400000E+024 -4.4000000E+000 +1.6440000E+004 / PLOG / +9.8690000E+001 +3.7500000E+023 -3.6800000E+000 +1.7965000E+004 / C3H6+HO2<=>C3H6O1-2+OH +1.1300000E+019 -1.6800000E+000 +2.3587000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp PLOG / +1.3000000E-002 +3.7300000E+003 +2.6400000E+000 +1.1173000E+004 / PLOG / +9.8690000E-001 +1.7800000E+012 +1.1000000E-001 +1.6137000E+004 / PLOG / +9.8700000E+000 +3.9000000E+017 -1.4000000E+000 +2.0077000E+004 / PLOG / +9.8690000E+001 +1.1300000E+019 -1.6800000E+000 +2.3587000E+004 / C3H6+HO2<=>IC3H7+O2 +8.8700000E+022 -3.0900000E+000 +2.6586000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp PLOG / +1.3000000E-002 +1.0200000E+007 +1.1600000E+000 +1.0273000E+004 / PLOG / +9.8690000E-001 +1.3100000E+020 -2.5800000E+000 +1.9078000E+004 / PLOG / +9.8700000E+000 +4.1400000E+028 -4.9200000E+000 +2.6212000E+004 / PLOG / +9.8690000E+001 +8.8700000E+022 -3.0900000E+000 +2.6586000E+004 / C3H6OOH2-1<=>C3H6O1-2+OH +6.9100000E+007 +1.3700000E+000 +1.3373000E+004 !\AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp PLOG / +1.3000000E-002 +2.6600000E+035 -8.3600000E+000 +1.8056000E+004 / PLOG / +9.8690000E-001 +1.9600000E+035 -7.6600000E+000 +2.0595000E+004 / PLOG / +9.8700000E+000 +2.2400000E+033 -6.7500000E+000 +2.1619000E+004 / PLOG / +9.8690000E+001 +8.4800000E+026 -4.5800000E+000 +2.0278000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ !! WARNING: PART OF PROPYNE/ALLENE+H PES SO HAS BEEN LOCATED THERE TO KEEP RATE CONSTANTS TOGETHER !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C3H5-A+H<=>C3H4-A+H2 +1.2320000E+003 +3.0350000E+000 +2.5820000E+003 !\AUTHOR: !\REF:KLIPPENSTEIN & HARDING 2007 !\COMMENT: C3H5-A+OH<=>C3H4-A+H2O +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT: C3H5-A+CH3<=>C3H4-A+CH4 +3.0000000E+012 -3.2000000E-001 -1.3100000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-A+C2H5<=>C3H4-A+C2H6 +4.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H5-A+C2H3<=>C3H4-A+C2H4 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H4-A+C3H4-A<=>C3H5-A+C3H3 +5.0000000E+014 +0.0000000E+000 +6.4746700E+004 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT: C3H5-S+H<=>C3H4-A+H2 +3.3330000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H5-S+CH3<=>C3H4-A+CH4 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H5-S+H<=>C3H4-P+H2 +3.3400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-S+CH3<=>C3H4-P+CH4 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-T+H<=>C3H4-P+H2 +3.3400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-T+CH3<=>C3H4-P+CH4 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_RECOMB \A \N \EA !___________________________________________________________________________________________________________ C3H5-A+C3H5-A<=>C3H4-A+C3H6 +9.5500000E+040 -9.3000000E+000 +1.2470000E+004 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 !\COMMENT: PLOG / +1.0000000E+000 +4.7700000E+040 -9.3000000E+000 +1.2470000E+004 / PLOG / +4.0000000E+000 +3.9700000E+032 -6.8000000E+000 +9.1800000E+003 / PLOG / +1.0000000E+001 +1.4600000E+028 -5.5000000E+000 +7.4100000E+003 / C3H5-A+C2H5<=>C2H4+C3H6 +4.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H5-A+HCO<=>C3H6+CO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-S+HCO<=>C3H6+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-T+HCO<=>C3H6+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-S+O<=>C2H4+HCO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-S+OH=>C2H4+HCO+H +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-S+HO2=>C2H4+HCO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-T+O<=>CH3+CH2CO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-T+OH=>CH3+CH2CO+H +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-T+HO2=>CH3+CH2CO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O \A \N \EA !___________________________________________________________________________________________________________ C3H5-A+O<=>C2H3CHO+H +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+OH \A \N \EA !___________________________________________________________________________________________________________ C3H5-A+OH=>C2H3CHO+H+H +5.3000000E+037 -6.7100000E+000 +2.9306000E+004 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT: PLOG / +1.0000000E-001 +5.3000000E+037 -6.7100000E+000 +2.9306000E+004 / PLOG / +1.0000000E+000 +4.2000000E+032 -5.1600000E+000 +3.0126000E+004 / PLOG / +1.0000000E+001 +1.6000000E+020 -1.5600000E+000 +2.6330000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ C3H5-A+O2<=>C3H4-A+HO2 +4.9900000E+015 -1.4000000E+000 +2.2428000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20, PLOG / +1.0000000E+000 +4.9900000E+015 -1.4000000E+000 +2.2428000E+004 / PLOG / +1.0000000E+001 +2.1800000E+021 -2.8500000E+000 +3.0755000E+004 / C3H5-A+O2<=>CH3CO+CH2O +1.1900000E+015 -1.0100000E+000 +2.0128000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20, PLOG / +1.0000000E+000 +1.1900000E+015 -1.0100000E+000 +2.0128000E+004 / PLOG / +1.0000000E+001 +7.1400000E+015 -1.2100000E+000 +2.1046000E+004 / C3H5-A+O2<=>C2H3CHO+OH +1.8200000E+013 -4.1000000E-001 +2.2859000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20, PLOG / +1.0000000E+000 +1.8200000E+013 -4.1000000E-001 +2.2859000E+004 / PLOG / +1.0000000E+001 +2.4700000E+013 -4.5000000E-001 +2.3017000E+004 / C3H5-S+O2<=>CH3CHO+HCO +3.1000000E+031 -5.9440000E+000 +5.7484000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: C3H5-S+O2<=>CH3CHCHO+O +5.3800000E+018 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: C3H5-S+O2<=>C2H3CHO+OH +2.7000000E+019 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: C3H5-T+O2<=>CH3COCH2+O +9.8600000E+025 -3.7510000E+000 +1.1255400E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-T+O2<=>CH3CO+CH2O +2.5500000E+020 -2.6080000E+000 +1.5657000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H5-T+O2<=>C3H4-A+HO2 +3.5900000E+010 -2.7000000E-001 -4.1360000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_HO2 \A \N \EA !___________________________________________________________________________________________________________ C3H5-A+HO2<=>C3H5O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / C3H5-A+HO2<=>AC3H5OOH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 / PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 / PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 / PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 / PLOG / +1.0000000E+002 +1.4400000E+032 -6.0100000E+000 +6.0536000E+003 / C3H5-A+HO2<=>C2H3CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-002 +1.0900000E+000 +3.0100000E+000 -3.4211000E+003 / PLOG / +1.0000000E-001 +6.3500000E+001 +2.5000000E+000 -2.3414000E+003 / PLOG / +1.0000000E+000 +6.0500000E+005 +1.3900000E+000 +5.9510000E+002 / PLOG / +1.0000000E+001 +3.1000000E+005 +1.5900000E+000 +2.6776000E+003 / PLOG / +1.0000000E+002 +5.0700000E-005 +4.5900000E+000 +9.2750000E+002 / AC3H5OOH<=>C2H3CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-002 +1.9900000E+050 -1.2700000E+001 +5.3531900E+004 / PLOG / +1.0000000E-001 +4.7200000E+047 -1.1500000E+001 +5.4360900E+004 / PLOG / +1.0000000E+000 +1.5000000E+040 -8.8400000E+000 +5.3179200E+004 / PLOG / +1.0000000E+001 +2.5400000E+028 -5.0000000E+000 +4.9919400E+004 / PLOG / +1.0000000E+002 +1.4800000E+016 -1.1200000E+000 +4.5949300E+004 / AC3H5OOH<=>C3H5O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 / PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 / PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 / PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 / PLOG / +1.0000000E+002 +1.2800000E+027 -3.6100000E+000 +4.6333100E+004 / C3H5O<=>C2H3+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +7.2600000E+006 +1.8200000E-001 +1.7815500E+004 / PLOG / +1.0000000E-002 +6.9700000E+016 -2.5000000E+000 +2.0878700E+004 / PLOG / +1.0000000E-001 +6.6400000E+023 -4.2300000E+000 +2.3565000E+004 / PLOG / +1.0000000E+000 +1.0700000E+026 -4.5600000E+000 +2.4622900E+004 / PLOG / +1.0000000E+001 +6.5000000E+029 -5.3700000E+000 +2.6645000E+004 / PLOG / +1.0000000E+002 +4.6300000E+031 -5.5900000E+000 +2.8915300E+004 / PLOG / +1.0000000E+003 +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 / C3H5O<=>CH2CHOCH2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +3.1700000E+020 -4.1500000E+000 +1.2121300E+004 / PLOG / +1.0000000E-002 +4.7900000E+024 -5.0300000E+000 +1.4606100E+004 / PLOG / +1.0000000E-001 +1.9000000E+026 -5.1600000E+000 +1.6124400E+004 / PLOG / +1.0000000E+000 +1.5100000E+028 -5.4000000E+000 +1.8165400E+004 / PLOG / +1.0000000E+001 +2.4200000E+028 -5.1700000E+000 +1.9691200E+004 / PLOG / +1.0000000E+002 +5.5700000E+024 -3.8600000E+000 +1.9395200E+004 / PLOG / +1.0000000E+003 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 / C3H5O<=>CH2CH2CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +5.2500000E-049 +1.5500000E+001 -1.5639900E+004 / PLOG / +1.0000000E-002 +1.4600000E-088 +2.7600000E+001 -3.5995000E+004 / PLOG / +1.0000000E-001 +4.4400000E-022 +8.3800000E+000 -3.8190000E+003 / PLOG / +1.0000000E+000 +6.2300000E+012 -1.4400000E+000 +1.0829200E+004 / PLOG / +1.0000000E+001 +3.4800000E+042 -9.9100000E+000 +2.5297900E+004 / PLOG / +1.0000000E+002 +1.8800000E+038 -8.1600000E+000 +2.5974500E+004 / PLOG / +1.0000000E+003 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 / C3H5O<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +3.0000000E+015 -2.3100000E+000 +1.4667900E+004 / PLOG / +1.0000000E-002 +1.5000000E+022 -3.9600000E+000 +1.8283000E+004 / PLOG / +1.0000000E-001 +1.9500000E+023 -3.9900000E+000 +1.9143300E+004 / PLOG / +1.0000000E+000 +1.1500000E+025 -4.2400000E+000 +2.0311200E+004 / PLOG / +1.0000000E+001 +1.7600000E+028 -4.8900000E+000 +2.2765200E+004 / PLOG / +1.0000000E+002 +1.4100000E+027 -4.2800000E+000 +2.3770600E+004 / PLOG / +1.0000000E+003 +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 / C3H5O<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +6.6200000E+016 -2.8400000E+000 +1.3197000E+004 / PLOG / +1.0000000E-002 +1.2600000E+020 -3.5300000E+000 +1.5469200E+004 / PLOG / +1.0000000E-001 +2.1300000E+021 -3.6400000E+000 +1.6584500E+004 / PLOG / +1.0000000E+000 +1.0700000E+024 -4.1600000E+000 +1.8985000E+004 / PLOG / +1.0000000E+001 +8.4200000E+025 -4.4000000E+000 +2.2382600E+004 / PLOG / +1.0000000E+002 +1.8600000E+021 -2.7300000E+000 +2.3658800E+004 / PLOG / +1.0000000E+003 +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 / CH2CHOCH2<=>C2H3+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +3.3000000E+009 -6.3800000E-001 +1.9747800E+004 / PLOG / +1.0000000E-002 +3.3600000E+021 -3.9000000E+000 +2.3945200E+004 / PLOG / +1.0000000E-001 +2.9100000E+029 -5.9000000E+000 +2.7249700E+004 / PLOG / +1.0000000E+000 +1.8300000E+034 -6.9400000E+000 +3.0690400E+004 / PLOG / +1.0000000E+001 +9.7200000E+033 -6.5000000E+000 +3.3002500E+004 / PLOG / +1.0000000E+002 +2.6800000E+027 -4.2600000E+000 +3.3305600E+004 / PLOG / +1.0000000E+003 +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 / CH2CHOCH2<=>CH2CH2CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +8.0100000E-092 +2.7800000E+001 -3.7321200E+004 / PLOG / +1.0000000E-002 +7.7800000E-011 +3.7000000E+000 -2.7669000E+003 / PLOG / +1.0000000E-001 +5.1100000E+015 -2.7600000E+000 +1.5937600E+004 / PLOG / +1.0000000E+000 +4.4800000E+025 -5.2000000E+000 +2.1532200E+004 / PLOG / +1.0000000E+001 +3.9700000E+034 -7.4100000E+000 +2.8116900E+004 / PLOG / +1.0000000E+002 +5.6200000E+022 -3.5600000E+000 +2.5806700E+004 / PLOG / +1.0000000E+003 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 / CH2CHOCH2<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +4.9300000E+024 -5.0500000E+000 +2.0108400E+004 / PLOG / +1.0000000E-002 +2.1400000E+028 -5.8000000E+000 +2.2219400E+004 / PLOG / +1.0000000E-001 +1.9300000E+032 -6.6400000E+000 +2.5108200E+004 / PLOG / +1.0000000E+000 +8.6000000E+034 -7.1100000E+000 +2.8209100E+004 / PLOG / +1.0000000E+001 +2.1700000E+034 -6.6400000E+000 +3.0647600E+004 / PLOG / +1.0000000E+002 +4.1700000E+028 -4.7100000E+000 +3.1231900E+004 / PLOG / +1.0000000E+003 +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 / CH2CHOCH2<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +8.2300000E+026 -5.8400000E+000 +1.9356900E+004 / PLOG / +1.0000000E-002 +1.3200000E+029 -6.2100000E+000 +2.1293600E+004 / PLOG / +1.0000000E-001 +3.4700000E+032 -6.9600000E+000 +2.4197300E+004 / PLOG / +1.0000000E+000 +1.4400000E+036 -7.7600000E+000 +2.8007800E+004 / PLOG / +1.0000000E+001 +9.7200000E+037 -8.0200000E+000 +3.2394600E+004 / PLOG / +1.0000000E+002 +2.4300000E+031 -5.8100000E+000 +3.4295800E+004 / PLOG / +1.0000000E+003 +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 / CH2CH2CHO<=>C2H3+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +6.8900000E-069 +2.1500000E+001 +2.6380000E+003 / PLOG / +1.0000000E-002 +5.3400000E-033 +1.1100000E+001 +1.6749100E+004 / PLOG / +1.0000000E-001 +6.1100000E+026 -6.0100000E+000 +4.4116700E+004 / PLOG / +1.0000000E+000 +8.0400000E+035 -8.3100000E+000 +4.6919700E+004 / PLOG / +1.0000000E+001 +5.5200000E+040 -9.1900000E+000 +5.0508700E+004 / PLOG / +1.0000000E+002 +5.8500000E+035 -7.1800000E+000 +5.2038400E+004 / PLOG / +1.0000000E+003 +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 / CH2CH2CHO<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +1.6100000E+010 -1.2400000E+000 +3.2371300E+004 / PLOG / +1.0000000E-002 +5.8400000E+015 -2.6100000E+000 +3.2878400E+004 / PLOG / +1.0000000E-001 +3.6400000E+023 -4.6000000E+000 +3.4275300E+004 / PLOG / +1.0000000E+000 +7.5800000E+031 -6.6300000E+000 +3.7895400E+004 / PLOG / +1.0000000E+001 +2.8600000E+032 -6.3000000E+000 +3.9990700E+004 / PLOG / +1.0000000E+002 +1.5700000E+023 -3.1400000E+000 +3.8011700E+004 / PLOG / +1.0000000E+003 +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 / CH2CH2CHO<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +2.9000000E+032 -7.2400000E+000 +2.5687500E+004 / PLOG / +1.0000000E-002 +5.3000000E+033 -7.2800000E+000 +2.7100600E+004 / PLOG / +1.0000000E-001 +2.0000000E+035 -7.4100000E+000 +2.9027300E+004 / PLOG / +1.0000000E+000 +1.0100000E+034 -6.7000000E+000 +3.0018100E+004 / PLOG / +1.0000000E+001 +9.7600000E+027 -4.6300000E+000 +2.8923900E+004 / PLOG / +1.0000000E+002 +2.1100000E+019 -1.8500000E+000 +2.6239800E+004 / PLOG / +1.0000000E+003 +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 / C2H3+CH2O<=>C2H3CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +2.6000000E+004 +2.2600000E+000 +1.5103000E+003 / PLOG / +1.0000000E-002 +5.1300000E+004 +2.1700000E+000 +1.6755000E+003 / PLOG / +1.0000000E-001 +3.9900000E+005 +1.9100000E+000 +2.2183000E+003 / PLOG / +1.0000000E+000 +1.7500000E+007 +1.4500000E+000 +3.4280000E+003 / PLOG / +1.0000000E+001 +1.3500000E+009 +9.3300000E-001 +5.1730000E+003 / PLOG / +1.0000000E+002 +2.2400000E+011 +3.5700000E-001 +8.0013000E+003 / PLOG / +1.0000000E+003 +6.0100000E+005 +2.0900000E+000 +7.8956000E+003 / C2H3+CH2O<=>C2H4+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 \COMMENT: PLOG / +1.0000000E-003 +1.1100000E+007 +1.0900000E+000 +1.8072000E+003 / PLOG / +1.0000000E-002 +2.4700000E+007 +9.9300000E-001 +1.9949000E+003 / PLOG / +1.0000000E-001 +2.4700000E+008 +7.0400000E-001 +2.5962000E+003 / PLOG / +1.0000000E+000 +1.4200000E+010 +2.0900000E-001 +3.9342000E+003 / PLOG / +1.0000000E+001 +3.4500000E+013 -7.2600000E-001 +6.9443000E+003 / PLOG / +1.0000000E+002 +3.3100000E+014 -8.6600000E-001 +1.0965700E+004 / PLOG / +1.0000000E+003 +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+CH3O2 \A \N \EA !___________________________________________________________________________________________________________ C3H5-A+CH3O2<=>C3H5O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: PLOG / +1.0000000E-002 +3.3300000E+012 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +1.6600000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +2.5950000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +9.7800000E+014 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +5.4700000E+003 +2.7400000E+000 +1.1444000E+003 / C3H5-A+CH3O2<=>AC4H7OOH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 / PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 / PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 / PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 / PLOG / +1.0000000E+002 +3.4000000E+029 -5.2800000E+000 +4.5398000E+003 / AC4H7OOH<=>C3H5O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 / PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 / PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 / PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 / PLOG / +1.0000000E+002 +2.5600000E+027 -3.6100000E+000 +4.6333100E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ C3H6+OH<=>C3H5OH+H +2.2900000E+013 +7.0000000E-002 +1.0580000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 !\COMMENT: PLOG / +1.3000000E-003 +2.6700000E+013 +5.0000000E-002 +1.0611000E+004 / PLOG / +1.0000000E-002 +2.7500000E+013 +5.0000000E-002 +1.0623000E+004 / PLOG / +1.3000000E-002 +2.8700000E+013 +4.0000000E-002 +1.0634000E+004 / PLOG / +2.5000000E-002 +1.5900000E+014 -1.6000000E-001 +1.1125000E+004 / PLOG / +1.0000000E-001 +3.1000000E+014 -2.2000000E-001 +1.1407000E+004 / PLOG / +1.3150000E-001 +3.7800000E+014 -2.4000000E-001 +1.1458000E+004 / PLOG / +1.0000000E+000 +9.1500000E+007 +1.4200000E+000 +1.0087000E+004 / PLOG / +1.0000000E+001 +3.6600000E+005 +2.1400000E+000 +1.0410000E+004 / PLOG / +1.0000000E+002 +8.1900000E+002 +2.8400000E+000 +1.0481000E+004 / C3H6+OH<=>C2H3OH+CH3 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 !\COMMENT: PLOG / +1.3000000E-003 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 / PLOG / +1.0000000E-002 +1.8200000E+004 +2.1000000E+000 +1.1620000E+003 / PLOG / +1.3000000E-002 +2.0400000E+003 +2.4800000E+000 +1.1280000E+003 / PLOG / +2.5000000E-002 +2.8800000E+002 +2.8000000E+000 +1.1520000E+003 / PLOG / +1.0000000E-001 +1.4000000E+001 +3.2100000E+000 +1.2080000E+003 / PLOG / +1.3150000E-001 +7.7100000E+000 +3.2900000E+000 +1.2160000E+003 / PLOG / +1.0000000E+000 +1.1300000E+004 +2.5000000E+000 +3.2380000E+003 / PLOG / +1.0000000E+001 +2.4100000E+019 -1.7400000E+000 +1.3107000E+004 / PLOG / +1.0000000E+002 +3.3000000E-001 +3.7000000E+000 +3.6650000E+003 / C3H6+OH<=>IC3H5OH+H +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 !\COMMENT: PLOG / +1.3000000E-003 +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 / PLOG / +1.0000000E-002 +4.8400000E-001 +2.9800000E+000 +7.0400000E+002 / PLOG / +1.3000000E-002 +3.1300000E-001 +3.0400000E+000 +7.2100000E+002 / PLOG / +2.5000000E-002 +9.3300000E-003 +3.6200000E+000 +6.7700000E+002 / PLOG / +1.0000000E-001 +4.6400000E-005 +4.4800000E+000 +6.8700000E+002 / PLOG / +1.3150000E-001 +2.7100000E-005 +4.5600000E+000 +7.0700000E+002 / PLOG / +1.0000000E+000 +7.6500000E-007 +5.0500000E+000 +8.7400000E+002 / PLOG / +1.0000000E+001 +2.6400000E+015 -8.0000000E-001 +1.2728000E+004 / PLOG / +1.0000000E+002 +4.8700000E-004 +4.3200000E+000 +4.0200000E+003 / C3H6+OH<=>SC3H5OH+H +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 !\COMMENT: SINEAD, MOD 0509 KWZ PLOG / +1.3000000E-003 +3.4700000E+006 +1.5300000E+000 +4.2880000E+003 / PLOG / +1.0000000E-002 +1.0800000E+007 +1.3400000E+000 +4.5760000E+003 / PLOG / +1.3000000E-002 +9.7600000E+006 +1.3300000E+000 +4.5890000E+003 / PLOG / +2.5000000E-002 +5.1400000E+006 +1.3600000E+000 +4.5940000E+003 / PLOG / +1.0000000E-001 +3.1300000E+005 +1.6900000E+000 +4.6030000E+003 / PLOG / +1.3150000E-001 +1.3900000E+005 +1.8000000E+000 +4.6030000E+003 / PLOG / +1.0000000E+000 +1.0300000E+002 +2.8300000E+000 +4.5300000E+003 / PLOG / +1.0000000E+001 +3.4000000E-002 +3.8900000E+000 +4.3900000E+003 / PLOG / +1.0000000E+002 +4.4600000E-006 +5.0300000E+000 +4.1320000E+003 / C3H6+OH<=>CH3CHO+CH3 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 !\COMMENT: PLOG / +1.3000000E-003 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 / PLOG / +1.0000000E-002 +5.9400000E+003 +2.0100000E+000 -5.6000000E+002 / PLOG / +1.3000000E-002 +1.1000000E+003 +2.2200000E+000 -6.8000000E+002 / PLOG / +2.5000000E-002 +1.0700000E+002 +2.5000000E+000 -7.5900000E+002 / PLOG / +1.0000000E-001 +7.8300000E-001 +3.1000000E+000 -9.1900000E+002 / PLOG / +1.3150000E-001 +3.0700000E-001 +3.2200000E+000 -9.4600000E+002 / PLOG / +1.0000000E+000 +3.1600000E-004 +4.0500000E+000 -1.1440000E+003 / PLOG / +1.0000000E+001 +7.5900000E-006 +4.4900000E+000 -6.8000000E+002 / PLOG / +1.0000000E+002 +5.4500000E-005 +4.2200000E+000 +1.1410000E+003 / C3H6+OH<=>C3H6OH1-2 +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 !\COMMENT: PLOG / +1.3000000E-003 +2.3000000E+078 -2.0700000E+001 +3.2402000E+004 / PLOG / +1.0000000E-002 +2.7400000E+077 -2.0000000E+001 +3.3874000E+004 / PLOG / +1.3000000E-002 +1.0700000E+076 -1.9580000E+001 +3.2874000E+004 / PLOG / +2.5000000E-002 +3.6800000E+073 -1.8790000E+001 +3.1361000E+004 / PLOG / +1.0000000E-001 +1.0400000E+068 -1.7010000E+001 +2.7909000E+004 / PLOG / +1.3150000E-001 +7.2300000E+066 -1.6640000E+001 +2.7162000E+004 / PLOG / +1.0000000E+000 +1.9500000E+059 -1.4170000E+001 +2.3079000E+004 / PLOG / +1.0000000E+001 +7.5800000E+053 -1.2230000E+001 +2.2976000E+004 / PLOG / +1.0000000E+002 +1.4300000E+048 -1.0230000E+001 +2.3772000E+004 / DUP C3H6+OH<=>C3H6OH1-2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 !\COMMENT: PLOG / +1.3000000E-003 +6.4100000E+059 -1.5840000E+001 +1.1594000E+004 / PLOG / +1.0000000E-002 +7.2800000E+059 -1.5510000E+001 +1.2898000E+004 / PLOG / +1.3000000E-002 +2.7900000E+059 -1.5340000E+001 +1.2913000E+004 / PLOG / +2.5000000E-002 +2.6500000E+058 -1.4930000E+001 +1.2936000E+004 / PLOG / +1.0000000E-001 +1.3500000E+056 -1.4040000E+001 +1.2945000E+004 / PLOG / +1.3150000E-001 +3.9800000E+055 -1.3850000E+001 +1.2887000E+004 / PLOG / +1.0000000E+000 +1.5500000E+050 -1.2040000E+001 +1.1493000E+004 / PLOG / +1.0000000E+001 +6.4100000E+041 -9.3500000E+000 +8.9210000E+003 / PLOG / +1.0000000E+002 +2.3000000E+032 -6.3100000E+000 +6.0880000E+003 / DUP C3H6+OH<=>C3H6OH2-1 +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 !\COMMENT: PLOG / +1.3000000E-003 +2.1400000E+059 -1.5840000E+001 +1.1594000E+004 / PLOG / +1.0000000E-002 +2.4300000E+059 -1.5510000E+001 +1.2898000E+004 / PLOG / +1.3000000E-002 +9.3000000E+058 -1.5340000E+001 +1.2913000E+004 / PLOG / +2.5000000E-002 +8.8300000E+057 -1.4930000E+001 +1.2936000E+004 / PLOG / +1.0000000E-001 +4.5000000E+055 -1.4040000E+001 +1.2945000E+004 / PLOG / +1.3150000E-001 +1.3300000E+055 -1.3850000E+001 +1.2887000E+004 / PLOG / +1.0000000E+000 +5.1800000E+049 -1.2040000E+001 +1.1493000E+004 / PLOG / +1.0000000E+001 +2.1400000E+041 -9.3500000E+000 +8.9210000E+003 / PLOG / +1.0000000E+002 +7.6500000E+031 -6.3100000E+000 +6.0880000E+003 / DUP C3H6+OH<=>C3H6OH2-1 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040–11053 !\COMMENT: PLOG / +1.3000000E-003 +7.6800000E+077 -2.0700000E+001 +3.2402000E+004 / PLOG / +1.0000000E-002 +9.1300000E+076 -2.0000000E+001 +3.3874000E+004 / PLOG / +1.3000000E-002 +3.5500000E+075 -1.9580000E+001 +3.2874000E+004 / PLOG / +2.5000000E-002 +1.2300000E+073 -1.8790000E+001 +3.1361000E+004 / PLOG / +1.0000000E-001 +3.4500000E+067 -1.7010000E+001 +2.7909000E+004 / PLOG / +1.3150000E-001 +2.4100000E+066 -1.6640000E+001 +2.7162000E+004 / PLOG / +1.0000000E+000 +6.5000000E+058 -1.4170000E+001 +2.3079000E+004 / PLOG / +1.0000000E+001 +2.5300000E+053 -1.2230000E+001 +2.2976000E+004 / PLOG / +1.0000000E+002 +4.7800000E+047 -1.0230000E+001 +2.3772000E+004 / DUP !=========================================================================================================== !\SUBSPECIES: \C3H5OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ CH2CCH2OH+H<=>C3H5OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C3H5OH+H<=>CH2CCH2OH+H2 +3.9000000E+005 +2.5000000E+000 +5.8210000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C3H5OH+O2<=>CH2CCH2OH+HO2 +4.0000000E+013 +0.0000000E+000 +6.0690000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C3H5OH+OH<=>CH2CCH2OH+H2O +5.0600000E+012 +0.0000000E+000 +5.9600000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C3H5OH+CH3<=>CH2CCH2OH+CH4 +2.4000000E+011 +0.0000000E+000 +8.0300000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: CH2CCH2OH+H2O2<=>C3H5OH+HO2 +3.0100000E+009 +0.0000000E+000 +2.5830000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ CH2CCH2OH<=>C2H2+CH2OH +2.1630000E+040 -8.3100000E+000 +4.5110000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: ARE ALL DECOMPOSITION RATE CONSTANTS FROM A RELIABLE/CONSISTENT SOURCE? CH2CCH2OH<=>CH2O+C2H3 +9.2400000E+010 +8.7000000E-001 +3.0460000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: CH2CCH2OH<=>C2H3CHO+H +1.1100000E+011 +4.8000000E-001 +3.6770000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: CH2CCH2OH<=>HCO+C2H4 +9.2400000E+010 +8.7000000E-001 +3.0460000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ CH2CCH2OH+O2=>CH2OH+CO+CH2O +4.3350000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C3H5O+O2<=>C2H3CHO+HO2 +1.0000000E+012 +0.0000000E+000 +6.0000000E+003 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C3H5OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \C3H6OH2-1/C3H6OH2-1 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ CH3COCH3+H<=>C3H6OH2-1 +8.0000000E+012 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 !\COMMENT: WARNING: THIS REFERENCE ALSO PRESENT: ANALOGY WITH CH3CHOH -->CH3CHO+H. IC3H5OH+H<=>C3H6OH2-1 +6.2500000E+011 +5.1000000E-001 +4.0200000E+003 !\AUTHOR: !\REF:BASED ON IC4H8+H<=>IC4H9 !\COMMENT: C2H5CHO+H<=>C3H6OH1-2 +8.0000000E+012 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 !\COMMENT: WARNING: THIS REFERENCE ALSO PRESENT: ANALOGY WITH CH3CHOH -->CH3CHO+H. C3H5-T+OH<=>IC3H5OH +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:REVERSE BY ANALOGY HCO+OH -->PRODUCTS !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA !___________________________________________________________________________________________________________ C3H6OH2-1+O2<=>CH3COCH3+HO2 +1.5000000E+012 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !\COMMENT: C3H6OH1-2+O2<=>C2H5CHO+HO2 +1.5000000E+012 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________- C3H6OH1-2+O2<=>HOC3H6O2 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !\COMMENT: C3H6OH2-1+O2<=>HOC3H6O2 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !\COMMENT: !not existing in Aramco 1.3, lumped for now. HOC3H6O2=>CH3CHO+CH2O+OH +1.2500000E+010 +0.0000000E+000 +1.8900000E+004 !\AUTHOR: !\ !\COMMENT: ESTIMATED !C3H6OH1-2+O2<=>TQJC3H6OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !C3H6OH1-2+O2<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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 !C3H6OH1-2+O2<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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 !C3H6OH1-2+O2<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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 !C3H6OH1-2+O2<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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 !C3H6OH1-2+O2<=>TQC3H6OI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !C3H6OH1-2+O2<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !C3H6OH1-2+O2<=>QC3H5OHP 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !C3H6OH1-2+O2<=>CY(COC)COH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !C3H6OH1-2+O2<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !C3H6OH1-2+O2<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !TQJC3H6OH<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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 !TQJC3H6OH<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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 !TQJC3H6OH<=>TQC3H6OI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !TQJC3H6OH<=>QC3H5OHP 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !TQJC3H6OH<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !TQC3H6OI<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !QC3H5OHP<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !QC3H5OHP<=>CY(COC)COH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !TQC3H5OHI<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !TQC3H5OHI<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !C3H6OH2-1+O2<=>IQJC3H6OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !C3H6OH2-1+O2<=>CHOCOHCH3+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !C3H6OH2-1+O2<=>IQC3H6OT 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !C3H6OH2-1+O2<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !C3H6OH2-1+O2<=>CH3+HO2CH2CHO 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !C3H6OH2-1+O2<=>IQC3H5OHPJ 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !C3H6OH2-1+O2<=>C2H3OH+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !C3H6OH2-1+O2<=>CY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !! !IQJC3H6OH<=>CHOCOHCH3+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ !! !IQJC3H6OH<=>IQC3H6OT 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !IQJC3H6OH<=>IQC3H5OHPJ 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !IQC3H6OT<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !PLOG/ 0.001 9.82E+39 -9.95 20737/ !PLOG/ 0.01 1.19E+41 -9.97 20814/ !PLOG/ 0.1 2.60E+42 -10.07 21229/ !PLOG/ 1 2.63E+32 -6.47 19139/ !PLOG/ 10 1.32E+40 -8.68 22120/ !PLOG/ 40 4.04E+41 -9.03 23000/ !PLOG/ 100 9.07E+40 -8.77 23008/ !PLOG/ 200 6.70E+39 -8.38 22782/ ! !IQC3H6OT<=>CH3+HO2CH2CHO 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !PLOG/ 0.001 2.04E+37 -9.27 20741/ !PLOG/ 0.01 2.54E+38 -9.29 20821/ !PLOG/ 0.1 7.13E+39 -9.42 21267/ !PLOG/ 1 2.95E+28 -5.34 18891/ !PLOG/ 10 1.31E+36 -7.46 22106/ !PLOG/ 40 2.19E+37 -7.68 23084/ !PLOG/ 100 1.39E+36 -7.22 23018/ !PLOG/ 200 2.67E+34 -6.63 22672/ ! !IQC3H5OHPJ<=>C2H3OH+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !IQC3H5OHPJ<=>CY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !IQC3H5OHPJ<=>AC3H5OOH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !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/ ! !!TQJC3H6OH=>CH3CHO+CH2O+OH 1.250E+011 0.000 18900.0 !\AUTHOR: !\REF:CURRAN ESTIMATE !=========================================================================================================== !\ENDSUBSPECIES: \C3H6OH2-1/C3H6OH2-1 !=========================================================================================================== !!============================================================================== !!\SUBSPECIES: \CY(COC)COH\CCY(COC)OH\CY(CCOC)OH\CHOCOHCH3 !!============================================================================== !CY(COC)COH+OH=>C2H2OH+CH2O+H2O 1.26E3 2.97 -2660.6 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, COMBUST AND FLAME, 2011, 158, 726-731 !\COMMENT: !CY(COC)COH+OH=>C2H3CHO+OH+H2O 5.66E2 2.93 -4039.4 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: !CY(COC)COH+OH=>CH2CO+CH2OH+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: !CY(COC)COH+HO2=>C2H2OH+CH2O+H2O2 1.4E-5 5.26 8267.9 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, IJCK, 2012, 44, 155-164 !\COMMENT: !CY(COC)COH+HO2=>C2H3CHO+OH+H2O2 1.81E-1 3.98 9056.7 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: !CY(COC)COH+HO2=>CH2CO+CH2OH+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: ! !CCY(COC)OH+OH=>CH3CHCO+OH+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: !CCY(COC)OH+HO2=>CH3CHCO+OH+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: ! !CY(CCOC)OH+OH=>CH2O+CH2CO+H+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: !CY(CCOC)OH+OH=>CH2O+C2H2OH+H2O 5.66E2 2.93 -4039.4 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: !CY(CCOC)OH+HO2=>CH2O+CH2CO+H+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: !CY(CCOC)OH+HO2=>CH2O+C2H2OH+H2O2 1.81E-1 3.98 9056.7 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: ! !CHOCOHCH3+OH=>CH3CHCO+OH+H2O 61329.9 2.65 -4586.4 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: !!============================================================================== !!\ENDSUBSPECIES: \CY(COC)COH\CCY(COC)OH\CY(CCOC)OH\CHOCOHCH3 !!============================================================================== !=========================================================================================================== !\SUBSPECIES: \SC3H5OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ SC3H5OH<=>C2H5CHO +8.5900000E+011 +3.1800000E-001 +5.5900000E+004 !\AUTHOR: !\REF:SARATHY ET AL. CNF2012 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ SC3H5OH+O2=>C2H3CHO+H+HO2 +3.0000000E+013 +0.0000000E+000 +3.9100000E+004 !\AUTHOR: !\REF:BILL SEPT 2013 !\COMMENT: FOR SC3H5OH, ASSUME THAT THE ALLYL HYDROGEN IS ABSTRACTED AND THEN C2H3CHO+H ARE F SC3H5OH+OH=>C2H3CHO+H+H2O +3.1000000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT: SC3H5OH+H=>C2H3CHO+H+H2 +1.7300000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT: SC3H5OH+O=>C2H3CHO+H+OH +1.7500000E+012 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT: SC3H5OH+HO2=>C2H3CHO+H+H2O2 +9.6000000E+003 +2.6000000E+000 +1.3900000E+004 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT: SC3H5OH+CH3=>C2H3CHO+H+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: TSANG 1991 !\COMMENT: SC3H5OH+CH3O2=>C2H3CHO+H+CH3O2H +9.6000000E+003 +2.6000000E+000 +1.3900000E+004 !\AUTHOR: !\REF: USE HO2 ABSTRACTION RATE CONSTANT !\COMMENT: SC3H5OH+CH3O=>C2H3CHO+H+CH3OH +8.3000000E+010 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: LITERATURE SOURCE UNKNOWN !\COMMENT: USED SECONDARY ALKYL H RATE FOR N-ALKANE+CH3O, REDUCED EA BY DIFFERENCE BETWEEN BD SC3H5OH+HO2<=>C2H5CHO+HO2 +1.4900000E+005 +1.6700000E+000 +6.8100000E+003 !\AUTHOR: !\REF: DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483 (2009) 25–29. !\COMMENT: !\REF: FROM PROPANOL, MAN ET AL. CNF2013: SC3H5OH+HOCHO<=>C2H5CHO+HOCHO +2.8100000E-002 +3.2860000E+000 -4.5090000E+003 !\AUTHOR: !\REF: DASILVA, ANGEW. CHEM. 122 (2010) 7685–7687 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \SC3H5OH !=========================================================================================================== !!============================================================================== !!\SUBSPECIES: \TQC3H5OHI !!============================================================================== !!______________________________________________________________________________ !!\REACTIONCLASS: \R+O2 \A \N \EA !!______________________________________________________________________________ !TQC3H5OHI+O2<=>TQC3H5OHIO2 5.05E+12 -0.1 -695.45 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !\ ANALOGY TO O2+QOOH_2 !TQC3H5OHIO2<=>TQC3H5OHIQ-I 2.56E+12 -0.13 34360 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !TQC3H5OHIQ-I<=>HO2CHO+CH3CHO+OH 5.819E+05 2.40 22790 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !TQC3H5OHIQ-I<=>C3KET12+HO2 1.829E+10 0.790 15100 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !TQC3H5OHIO2<=>TQC3H5OHIQ-P 5.69E+08 7.80E-01 21850 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !TQC3H5OHIQ-P<=>C2H3COHOOH+HO2 1.83E+10 7.90E-01 15100 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !TQC3H5OHIQ-P<=>C2H3OOH+HOCHO+OH 5.38E+11 0.070 24800 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !TQC3H5OHIQ-P<=>COHOOHCY(COC)+OH 2.28E+08 1.29E+00 9890 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !TQC3H5OHIQ-P<=>OHCY(COCC)OOH+OH 4.58E+15 -1.08E+00 18440 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !C2H3COHOOH=>HOCHO+C2H3+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !COHOOHCY(COC)=>HOCHO+CH2CHO+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !OHCY(COCC)OOH=>HOCHO+CH2CHO+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: ! !TQC3H5OHIO2<=>TQC3H5OHTO2 2.956E+09 0.04 16350 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !TQC3H5OHTO2<=>OHCOCOOHCH3+OH 1.2E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !OHCOCOOHCH3=>CO+CH3CHO+2OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: ! !IQC3H5OHPJ+O2<=>IQC3H5OHPJO2 9.35626E+11 0.1 -1072.98 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !IQC3H5OHPJO2<=>IQC3H5OTQ-I 4.13E+07 1.0 21070 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !IQC3H5OTQ-I=>OH+CH2O+HO2CH2CHO 1.20E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !HO2CH2CHO=>OH+CH2O+HCO 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: ! !IQC3H5OHPJO2<=>IQC3H5OHQ-SJ 8.204E10 0.13 19470 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !IQC3H5OHQ-SJ<=>CHOCOHCH2OOH+OH 1.2E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !CHOCOHCH2OOH=>OH+CH2O+H+CHOCHO 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: ! !!============================================================================== !!\ENDSUBSPECIES: \TQC3H5OHI !!============================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !___________________________________________________________________________________________________________ C3H5-A+C2H2<=>CVCCVCCJ +1.0000000E+012 +0.0000000E+000 +6.8834000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C3H5-A+C2H3=>C5H6+H+H +1.6000000E+035 -1.4000000E+001 +6.1137700E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C3H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C3H4-A\C3H4-P !\MECHCOMMENTS: KPS, 22/07/2015 REACTION CH3CHCHO+H2<=>C2H5CHO+H MOVED FROM JOHN BUGLERS C5 MECHANISM TO THIS MECHANISM AS THIS IS FIRST !\MECHCOMMENTS: INSTANCE OF CH3CHCHO APPEARING IN MASTER MECHANISM. THE ABOVE CROSS REACTION DOES NOT MEAN THAT A C2H5CHO MECHANISM IS REQUIRED TO SIMULATE THE !\MECHCOMMENTS: PYROLYSIS OF C3H4-A/C3H4-P AS CH3CHCHO IS ONLY FORMED IN THE OXIDATION OF C3H4-A/C3H4-P DUE TO AN OH ADDITION REACTION !\MECHWARNINGS: THERE APPEAR TO BE SOME POORLY DOCUMENTED RATE CONSTANTS IN THE C3H2 AND AROMATIC GROWTH SUB-MODULES. THE C3H3 RECOMBINATION RATE CONSTANTS ARE A MESS. KPS 31/07/2015 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C2H+CH3<=>C3H4-P +8.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: C3H4-A<=>C3H4-P +4.7860000E+048 -1.0000000E+001 +8.8685000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP PLOG / +1.0000000E+000 +7.7620000E+039 -7.8000000E+000 +7.8446000E+004 / PLOG / +1.0000000E+001 +4.7860000E+048 -1.0000000E+001 +8.8685000E+004 / CC3H4<=>C3H4-P +1.6600000E+037 -7.2400000E+000 +4.8013000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP PLOG / +3.9500000E-002 +2.5120000E+050 -1.1820000E+001 +5.0914000E+004 / PLOG / +1.0000000E+000 +1.2300000E+037 -7.5100000E+000 +4.5551000E+004 / PLOG / +1.0000000E+001 +1.6600000E+037 -7.2400000E+000 +4.8013000E+004 / CC3H4<=>C3H4-A +5.0120000E+035 -6.8700000E+000 +5.1298000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP PLOG / +3.9500000E-002 +9.7720000E+043 -9.9700000E+000 +5.6007000E+004 / PLOG / +1.0000000E+000 +2.5120000E+026 -4.5600000E+000 +4.3922000E+004 / PLOG / +1.0000000E+001 +5.0120000E+035 -6.8700000E+000 +5.1298000E+004 / C3H4-P<=>C3H3+H +6.4800000E+030 -4.6550000E+000 +9.3925200E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP PLOG / +1.0000000E+000 +6.4800000E+030 -4.6550000E+000 +9.3925200E+004 / PLOG / +1.0000000E+001 +1.2100000E+025 -2.7870000E+000 +9.2376100E+004 / C3H4-A<=>C3H3+H +1.3200000E+031 -4.7490000E+000 +9.2079500E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP PLOG / +1.0000000E+000 +1.3200000E+031 -4.7490000E+000 +9.2079500E+004 / PLOG / +1.0000000E+001 +3.6500000E+025 -2.9500000E+000 +9.0624900E+004 / C3H3+H<=>CC3H4 +3.2360000E+018 -2.0500000E+000 +2.0530000E+003 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP PLOG / +3.9500000E-002 +8.9130000E+112 -2.8260000E+001 +8.3611000E+004 / PLOG / +1.0000000E+000 +1.0720000E+021 -2.9500000E+000 +2.6870000E+003 / PLOG / +1.0000000E+001 +3.2360000E+018 -2.0500000E+000 +2.0530000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_CAT_ISO \A \N \EA !___________________________________________________________________________________________________________ C3H4-P+C3H3<=>C3H4-A+C3H3 +6.1400000E+006 +1.7400000E+000 +1.0450000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C3H4-P+O2<=>C3H3+HO2 +3.0000000E+013 +0.0000000E+000 +4.2630000E+004 !\AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP C3H4-P+O<=>C3H3+OH +7.6500000E+008 +1.5000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\COMMENT: C3H4-P+H<=>C3H3+H2 +3.5720000E+004 +2.8250000E+000 +4.8210000E+003 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: C3H4-P+OH<=>C3H3+H2O +4.9400000E+006 +2.0270000E+000 +1.0596000E+003 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: C3H4-P+HO2<=>C3H3+H2O2 +9.5500000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H4-P+CH3<=>C3H3+CH4 +1.8000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H4-P+CH3O2<=>C3H3+CH3O2H +9.5500000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H4-P+C2H<=>C2H2+C3H3 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H4-P+C2H3<=>C3H3+C2H4 +1.0000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H4-P+C3H5-A<=>C3H3+C3H6 +3.0000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H4-A+H<=>C3H3+H2 +6.6250000E+003 +3.0950000E+000 +5.5220000E+003 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: C3H4-A+O2<=>C3H3+HO2 +4.0000000E+013 +0.0000000E+000 +4.1320000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: C3H4-A+OH<=>C3H3+H2O +1.4820000E+005 +2.4920000E+000 +1.8072000E+003 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: C3H4-A+CH3<=>C3H3+CH4 +1.3000000E+012 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H4-A+HO2<=>C3H3+H2O2 +3.5800000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H4-A+CH3O2<=>C3H3+CH3O2H +7.1610000E-002 +4.1700000E+000 +9.6328000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H4-A+C3H5-A<=>C3H3+C3H6 +2.0000000E+011 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ C3H4-A+H<=>C3H4-P+H +2.4400000E+010 +1.0400000E+000 +2.1590000E+003 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: PLOG / +1.0000000E-003 +8.4900000E+010 +8.9000000E-001 +2.5030000E+003 / PLOG / +3.9000000E-002 +1.4800000E+013 +2.6000000E-001 +4.1030000E+003 / PLOG / +1.0000000E+000 +2.4800000E+015 -3.3000000E-001 +6.4360000E+003 / PLOG / +1.0000000E+001 +2.3500000E+025 -3.2300000E+000 +1.3165000E+004 / PLOG / +1.0000000E+002 +1.0200000E+024 -2.6700000E+000 +1.5552000E+004 / DUP C3H4-A+H<=>C3H4-P+H +2.4400000E+010 +1.0400000E+000 +2.1590000E+003 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +3.9000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +1.0000000E+000 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +1.0000000E+001 +1.7900000E+007 +1.9800000E+000 +4.5210000E+003 / PLOG / +1.0000000E+002 +4.6300000E+004 +2.6200000E+000 +4.4660000E+003 / DUP C3H4-A+H<=>C3H5-A +2.2100000E+061 -1.5250000E+001 +2.0076000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE PLOG / +1.0000000E-003 +2.2100000E+061 -1.5250000E+001 +2.0076000E+004 / PLOG / +3.9000000E-002 +1.2400000E+052 -1.2020000E+001 +1.7839000E+004 / PLOG / +1.0000000E+000 +4.6700000E+051 -1.1450000E+001 +2.1340000E+004 / PLOG / +1.0000000E+001 +3.7500000E+048 -1.0270000E+001 +2.2511000E+004 / PLOG / +1.0000000E+002 +4.2300000E+043 -8.6100000E+000 +2.2522000E+004 / DUP C3H4-A+H<=>C3H5-A +2.2100000E+061 -1.5250000E+001 +2.0076000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE PLOG / +1.0000000E-003 +2.8000000E+038 -8.6700000E+000 +8.0350000E+003 / PLOG / +3.9000000E-002 +9.3300000E+036 -8.1900000E+000 +7.4620000E+003 / PLOG / +1.0000000E+000 +3.3200000E+030 -5.7800000E+000 +6.9130000E+003 / PLOG / +1.0000000E+001 +2.2900000E+026 -4.3200000E+000 +6.1630000E+003 / PLOG / +1.0000000E+002 +4.3800000E+021 -2.7100000E+000 +5.1870000E+003 / DUP C3H4-A+H<=>C3H5-S +1.1000000E+030 -6.5200000E+000 +1.5200000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: PLOG / +1.0000000E-001 +1.1000000E+030 -6.5200000E+000 +1.5200000E+004 / PLOG / +1.0000000E+000 +5.4000000E+029 -6.0900000E+000 +1.6300000E+004 / PLOG / +1.0000000E+001 +2.6000000E+031 -6.2300000E+000 +1.8700000E+004 / PLOG / +1.0000000E+002 +3.2000000E+031 -5.8800000E+000 +2.1500000E+004 / C3H4-A+H<=>C3H5-T +6.4400000E+102 -2.7510000E+001 +5.1768000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE PLOG / +1.0000000E-003 +6.4400000E+102 -2.7510000E+001 +5.1768000E+004 / PLOG / +3.9000000E-002 +1.5500000E+053 -1.3100000E+001 +1.4472000E+004 / PLOG / +1.0000000E+000 +1.9000000E+053 -1.2590000E+001 +1.6726000E+004 / PLOG / +1.0000000E+001 +7.9500000E+051 -1.1820000E+001 +1.8286000E+004 / PLOG / +1.0000000E+002 +4.2100000E+052 -1.1640000E+001 +2.2262000E+004 / DUP C3H4-A+H<=>C3H5-T +6.4400000E+102 -2.7510000E+001 +5.1768000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. PLOG / +1.0000000E-003 +1.1000000E+054 -1.4290000E+001 +1.0809000E+004 / PLOG / +3.9000000E-002 +9.8800000E+044 -1.1210000E+001 +8.2120000E+003 / PLOG / +1.0000000E+000 +2.8100000E+040 -9.4200000E+000 +7.8500000E+003 / PLOG / +1.0000000E+001 +2.6000000E+035 -7.5700000E+000 +7.1470000E+003 / PLOG / +1.0000000E+002 +9.8800000E+029 -5.5300000E+000 +6.5810000E+003 / DUP C3H4-A+H<=>CH3+C2H2 +3.7400000E+001 +3.3500000E+000 +5.7800000E+001 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. PLOG / +1.0000000E-003 +1.2300000E+008 +1.5300000E+000 +4.7370000E+003 / PLOG / +3.9000000E-002 +2.7200000E+009 +1.2000000E+000 +6.8340000E+003 / PLOG / +1.0000000E+000 +1.2600000E+020 -1.8300000E+000 +1.5003000E+004 / PLOG / +1.0000000E+001 +1.6800000E+016 -6.0000000E-001 +1.4754000E+004 / PLOG / +1.0000000E+002 +1.3700000E+017 -7.9000000E-001 +1.7603000E+004 / DUP C3H4-A+H<=>CH3+C2H2 +3.7400000E+001 +3.3500000E+000 +5.7800000E+001 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +3.9000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +1.0000000E+000 +1.2300000E+004 +2.6800000E+000 +6.3350000E+003 / PLOG / +1.0000000E+001 +3.3100000E+008 +1.1400000E+000 +8.8860000E+003 / PLOG / +1.0000000E+002 +1.2800000E+006 +1.7100000E+000 +9.7740000E+003 / DUP C3H4-P+H<=>C3H5-T +8.8500000E+051 -1.3040000E+001 +1.2325000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. PLOG / +1.0000000E-003 +8.8500000E+051 -1.3040000E+001 +1.2325000E+004 / PLOG / +3.9000000E-002 +3.1700000E+052 -1.2690000E+001 +1.4226000E+004 / PLOG / +1.0000000E+000 +2.8700000E+053 -1.2510000E+001 +1.6853000E+004 / PLOG / +1.0000000E+001 +9.5100000E+051 -1.1740000E+001 +1.8331000E+004 / PLOG / +1.0000000E+002 +4.5100000E+052 -1.1580000E+001 +2.2207000E+004 / DUP C3H4-P+H<=>C3H5-T +8.8500000E+051 -1.3040000E+001 +1.2325000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. PLOG / +1.0000000E-003 +1.9700000E+046 -1.1910000E+001 +7.4560000E+003 / PLOG / +3.9000000E-002 +2.5900000E+045 -1.1230000E+001 +8.0460000E+003 / PLOG / +1.0000000E+000 +6.9300000E+039 -9.1100000E+000 +7.4580000E+003 / PLOG / +1.0000000E+001 +6.8000000E+034 -7.2900000E+000 +6.7220000E+003 / PLOG / +1.0000000E+002 +5.6500000E+029 -5.3900000E+000 +6.1500000E+003 / DUP C3H4-P+H<=>C3H5-S +3.3800000E+049 -1.2750000E+001 +1.4072000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +3.9000000E-002 +3.3800000E+049 -1.2750000E+001 +1.4072000E+004 / PLOG / +1.0000000E+000 +1.3700000E+051 -1.2550000E+001 +1.5428000E+004 / PLOG / +1.0000000E+001 +3.8800000E+050 -1.1900000E+001 +1.6915000E+004 / PLOG / +1.0000000E+002 +2.1700000E+049 -1.1100000E+001 +1.8746000E+004 / DUP C3H4-P+H<=>C3H5-S +3.3800000E+049 -1.2750000E+001 +1.4072000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. PLOG / +1.0000000E-003 +1.4900000E+038 -1.0110000E+001 +7.4580000E+003 / PLOG / +3.9000000E-002 +2.9800000E+043 -1.1430000E+001 +8.7360000E+003 / PLOG / +1.0000000E+000 +5.7500000E+039 -9.5100000E+000 +8.7720000E+003 / PLOG / +1.0000000E+001 +4.3300000E+040 -9.6000000E+000 +9.4010000E+003 / PLOG / +1.0000000E+002 +3.4400000E+034 -7.3600000E+000 +8.5580000E+003 / DUP C3H4-P+H<=>CH3+C2H2 +2.1200000E+010 +1.0600000E+000 +3.9450000E+003 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. PLOG / +1.0000000E-003 +2.4400000E+010 +1.0400000E+000 +3.9800000E+003 / PLOG / +3.9000000E-002 +3.8900000E+010 +9.8900000E-001 +4.1140000E+003 / PLOG / +1.0000000E+000 +3.4600000E+012 +4.4200000E-001 +5.4630000E+003 / PLOG / +1.0000000E+001 +1.7200000E+014 -1.0000000E-002 +7.1340000E+003 / PLOG / +1.0000000E+002 +1.9000000E+015 -2.9000000E-001 +8.3060000E+003 / C3H4-P+H<=>C3H5-A +1.1000000E+060 -1.4560000E+001 +2.8100000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: PLOG / +1.0000000E-001 +1.1000000E+060 -1.4560000E+001 +2.8100000E+004 / PLOG / +1.0000000E+000 +4.9100000E+060 -1.4370000E+001 +3.1644000E+004 / PLOG / +2.0000000E+000 +3.0400000E+060 -1.4190000E+001 +3.2642000E+004 / PLOG / +5.0000000E+000 +9.0200000E+059 -1.3890000E+001 +3.3953000E+004 / PLOG / +1.0000000E+001 +2.2000000E+059 -1.3610000E+001 +3.4900000E+004 / PLOG / +1.0000000E+002 +1.6000000E+055 -1.2070000E+001 +3.7500000E+004 / C3H5-A<=>C3H5-T +3.9000000E+059 -1.5420000E+001 +7.5400000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: PLOG / +1.0000000E-001 +3.9000000E+059 -1.5420000E+001 +7.5400000E+004 / PLOG / +1.0000000E+000 +7.0600000E+056 -1.4080000E+001 +7.5868000E+004 / PLOG / +2.0000000E+000 +4.8000000E+055 -1.3590000E+001 +7.5949000E+004 / PLOG / +5.0000000E+000 +4.8600000E+053 -1.2810000E+001 +7.5883000E+004 / PLOG / +1.0000000E+001 +6.4000000E+051 -1.2120000E+001 +7.5700000E+004 / PLOG / +1.0000000E+002 +2.8000000E+043 -9.2700000E+000 +7.4000000E+004 / C3H5-A<=>C3H5-S +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: PLOG / +1.0000000E-001 +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 / PLOG / +1.0000000E+000 +5.0000000E+051 -1.3020000E+001 +7.3300000E+004 / PLOG / +1.0000000E+001 +9.7000000E+048 -1.1730000E+001 +7.3700000E+004 / PLOG / +1.0000000E+002 +4.8600000E+044 -9.8400000E+000 +7.3400000E+004 / C2H2+CH3<=>C3H5-T +6.8000000E+020 -4.1600000E+000 +1.8000000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: PLOG / +1.0000000E-001 +6.8000000E+020 -4.1600000E+000 +1.8000000E+004 / PLOG / +1.0000000E+000 +4.9900000E+022 -4.3900000E+000 +1.8850000E+004 / PLOG / +2.0000000E+000 +6.0000000E+023 -4.6000000E+000 +1.9571000E+004 / PLOG / +5.0000000E+000 +7.3100000E+025 -5.0600000E+000 +2.1150000E+004 / PLOG / +1.0000000E+001 +9.3000000E+027 -5.5500000E+000 +2.2900000E+004 / PLOG / +1.0000000E+002 +3.8000000E+036 -7.5800000E+000 +3.1300000E+004 / C3H5-T<=>C3H5-S +1.6000000E+044 -1.2160000E+001 +5.2200000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: PLOG / +1.0000000E-001 +1.6000000E+044 -1.2160000E+001 +5.2200000E+004 / PLOG / +1.0000000E+000 +1.5000000E+048 -1.2710000E+001 +5.3900000E+004 / PLOG / +1.0000000E+001 +5.1000000E+052 -1.3370000E+001 +5.7200000E+004 / PLOG / +1.0000000E+002 +5.8000000E+051 -1.2430000E+001 +5.9200000E+004 / C2H2+CH3<=>C3H5-A +8.2000000E+053 -1.3320000E+001 +3.3200000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: PLOG / +1.0000000E-001 +8.2000000E+053 -1.3320000E+001 +3.3200000E+004 / PLOG / +1.0000000E+000 +2.6800000E+053 -1.2820000E+001 +3.5730000E+004 / PLOG / +2.0000000E+000 +3.6400000E+052 -1.2460000E+001 +3.6127000E+004 / PLOG / +5.0000000E+000 +1.0400000E+051 -1.1890000E+001 +3.6476000E+004 / PLOG / +1.0000000E+001 +4.4000000E+049 -1.1400000E+001 +3.6700000E+004 / PLOG / +1.0000000E+002 +3.8000000E+044 -9.6300000E+000 +3.7600000E+004 / CH3+C2H2<=>C3H5-S +1.7800000E+042 -1.0400000E+001 +1.3647000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. PLOG / +1.0000000E-003 +1.7800000E+042 -1.0400000E+001 +1.3647000E+004 / PLOG / +3.9000000E-002 +1.5200000E+044 -1.0730000E+001 +1.5256000E+004 / PLOG / +1.0000000E+000 +1.1900000E+044 -1.0190000E+001 +1.8728000E+004 / PLOG / +1.0000000E+001 +6.0200000E+043 -9.7400000E+000 +2.0561000E+004 / PLOG / +1.0000000E+002 +1.4200000E+042 -8.9100000E+000 +2.2235000E+004 / DUP CH3+C2H2<=>C3H5-S +1.7800000E+042 -1.0400000E+001 +1.3647000E+004 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429–9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. PLOG / +1.0000000E-003 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +3.9000000E-002 +1.0000000E-010 +0.0000000E+000 +0.0000000E+000 / PLOG / +1.0000000E+000 +8.4900000E+035 -8.4300000E+000 +1.2356000E+004 / PLOG / +1.0000000E+001 +3.0400000E+032 -7.0100000E+000 +1.2357000E+004 / PLOG / +1.0000000E+002 +1.6900000E+027 -5.0700000E+000 +1.1690000E+004 / DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ C3H4-P+O<=>HCCO+CH3 +7.3000000E+012 +0.0000000E+000 +2.2500000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H4-P+O<=>C2H4+CO +1.0000000E+013 +0.0000000E+000 +2.2500000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H4-P+O<=>C2H3+HCO +3.2000000E+012 +0.0000000E+000 +2.0100000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H4-A+O<=>C2H4+CO +2.0000000E+007 +1.8000000E+000 +1.0000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H4-A+O<=>C2H2+CH2O +3.0000000E-003 +4.6100000E+000 -4.2430000E+003 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ C3H4-A+OH<=>CH2CCH2OH +1.1100000E+012 +0.0000000E+000 -3.0400000E+002 !\AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B !\COMMENT: C3H4-A+OH<=>SC3H4OH +2.2200000E+012 +0.0000000E+000 -3.0400000E+002 !\AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B !\COMMENT: SC3H4OH<=>CH2CO+CH3 +9.2400000E+010 +8.7000000E-001 +3.0460000E+004 !\AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: C3H4-P+OH<=>PC3H4OH-2 +3.9300000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 !\COMMENT: C3H4-P+OH<=>SC3H4OH +2.3600000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 !\COMMENT: PC3H4OH-2<=>CH3CHCHO +3.5600000E+010 +8.8000000E-001 +2.3238000E+004 !\AUTHOR: !\REF: MATHEU ET AL. IJCK, 2003, 35, 95--119 !\COMMENT: !CH3CHCHO<=>C2H3CHO+H 4.164E+012 -0.020 32410.0 !\AUTHOR: !\REF: PELUCCHI ECM 2013 !\COMMENT: CH3CHCHO<=>C2H3CHO+H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !IC3H7<=>C3H6+H 1.0 1.0 1.0 PLOG / +1.0000000E-002 +1.7400000E+050 -1.1730000E+001 +5.2870000E+004 / PLOG / +1.0000000E-001 +1.1300000E+047 -1.0570000E+001 +5.0479000E+004 / PLOG / +1.0000000E+000 +2.9400000E+043 -9.2900000E+000 +4.8810000E+004 / PLOG / +2.5000000E+000 +1.1600000E+042 -8.7800000E+000 +4.8382000E+004 / PLOG / +5.0000000E+000 +9.4800000E+040 -8.4000000E+000 +4.8095000E+004 / PLOG / +1.0000000E+001 +7.1900000E+039 -8.0100000E+000 +4.7818000E+004 / PLOG / +2.5000000E+001 +2.1300000E+038 -7.4900000E+000 +4.7438000E+004 / PLOG / +5.0000000E+001 +1.4200000E+037 -7.0900000E+000 +4.7128000E+004 / CH3CHCHO<=>CH3CHCO+H +8.3280000E+012 -2.0000000E-002 +3.2410000E+004 !\AUTHOR: !\REF: PELUCCHI ECM 2013 !\COMMENT: !\MISC CH3CHCHO+H2<=>C2H5CHO+H +2.1600000E+005 +2.3800000E+000 +1.8990000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: THIS REACTION WAS MOVED FROM C5 MECHANISM WHEN MASTER MECHANISM WAS CONSTRUCTED. !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA !___________________________________________________________________________________________________________ C3H4-P+HO2=>C2H4+CO+OH +3.0000000E+012 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H4-A+HO2=>C2H4+CO+OH +1.0000000E+011 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: C3H4-A+HO2=>CH2CO+CH2+OH +4.0000000E+012 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\CH2 \A \N \EA !___________________________________________________________________________________________________________ C3H4-A+C2H<=>C2H2+C3H3 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \C3H3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C3H3+O<=>CH2O+C2H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H3+HO2=>OH+CO+C2H3 +8.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H3+HCO<=>C3H4-A+CO +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C3H3+HCO<=>C3H4-P+CO +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C2H5+C2H<=>C3H3+CH3 +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT: C3H3+O2<=>CH2CO+HCO +1.7000000E+005 +1.7000000E+000 +1.5000000E+003 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE C3H3+CH<=>C4H3-N+H +7.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: JAM !\COMMENT: WARNING: PRESUMABLY JAM STANDS FOR JAMES A. MILLER? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+HO2 \A \N \EA !___________________________________________________________________________________________________________ C3H3+HO2<=>C3H3O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 !\COMMENT: PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / C3H3+HO2<=>C3H3O2H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 !\COMMENT: PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 / PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 / PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 / PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 / PLOG / +1.0000000E+002 +4.7300000E+025 -4.1300000E+000 +2.9238000E+003 / C3H3+HO2<=>C2HCHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 !\COMMENT: PLOG / +1.0000000E-002 +1.0900000E+000 +3.0100000E+000 -3.4211000E+003 / PLOG / +1.0000000E-001 +6.3500000E+001 +2.5000000E+000 -2.3414000E+003 / PLOG / +1.0000000E+000 +6.0500000E+005 +1.3900000E+000 +5.9510000E+002 / PLOG / +1.0000000E+001 +3.1000000E+005 +1.5900000E+000 +2.6776000E+003 / PLOG / +1.0000000E+002 +5.0700000E-005 +4.5900000E+000 +9.2750000E+002 / C3H3O2H<=>C2HCHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325–3346 !\COMMENT: PLOG / +1.0000000E-002 +1.9900000E+050 -1.2700000E+001 +5.3531900E+004 / PLOG / +1.0000000E-001 +4.7200000E+047 -1.1500000E+001 +5.4360900E+004 / PLOG / +1.0000000E+000 +1.5000000E+040 -8.8400000E+000 +5.3179200E+004 / PLOG / +1.0000000E+001 +2.5400000E+028 -5.0000000E+000 +4.9919400E+004 / PLOG / +1.0000000E+002 +1.4800000E+016 -1.1200000E+000 +4.5949300E+004 / C2H+CH2O<=>C3H3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: PLOG / +1.0000000E-003 +5.9250000E-004 +2.6090000E+000 -4.2973000E+003 / PLOG / +1.0000000E-002 +5.6880000E+006 -7.3000000E-002 -1.2341000E+003 / PLOG / +1.0000000E-001 +5.3900000E+013 -1.8030000E+000 +1.4522000E+003 / PLOG / +1.0000000E+000 +8.7330000E+015 -2.0740000E+000 +2.5101000E+003 / PLOG / +1.0000000E+001 +5.3050000E+019 -2.9430000E+000 +4.5322000E+003 / PLOG / +1.0000000E+002 +3.7790000E+021 -3.1630000E+000 +6.8025000E+003 / !\C2HCHO C2HCHO<=>C2H2+CO +2.5100000E+014 +0.0000000E+000 +6.8000000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE C2H+HCO<=>C2HCHO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_RECOMB\H \A \N \EA !___________________________________________________________________________________________________________ C3H3+H<=>C3H2+H2 +2.1400000E+005 +2.5200000E+000 +7.4530000E+003 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE C3H3+H<=>C3H2(S)+H2 +3.3110000E+013 +1.9500000E-001 +1.7579000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE PLOG / +3.9500000E-002 +2.9510000E+009 +1.2800000E+000 +1.3474000E+004 / PLOG / +1.0000000E+000 +1.0970000E+010 +1.1300000E+000 +1.3929000E+004 / PLOG / +1.0000000E+001 +3.3110000E+013 +1.9500000E-001 +1.7579000E+004 / C3H3+H<=>H2CCC(S)+H2 +1.0000000E+018 -1.2300000E+000 +1.5111000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE PLOG / +3.9500000E-002 +2.6920000E+009 +1.0500000E+000 +5.3710000E+003 / PLOG / +1.0000000E+000 +2.8840000E+013 -3.0000000E-002 +9.4480000E+003 / PLOG / +1.0000000E+001 +1.0000000E+018 -1.2300000E+000 +1.5111000E+004 / C3H3+H<=>C3H2C+H2 +7.2440000E+009 +6.0600000E-001 +1.8356000E+004 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE PLOG / +3.9500000E-002 +1.0720000E+007 +1.3700000E+000 +1.5557000E+004 / PLOG / +1.0000000E+000 +1.3490000E+007 +1.3400000E+000 +1.5560000E+004 / PLOG / +1.0000000E+001 +7.2440000E+009 +6.0600000E-001 +1.8356000E+004 / C3H2C+O2<=>C2H2+CO2 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_RECOMB\OH \A \N \EA !___________________________________________________________________________________________________________ C3H3+OH<=>C3H2+H2O +2.0000000E+013 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE C3H3+OH<=>CH2O+C2H2 +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE C3H3+OH<=>C2H3+HCO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE C3H3+OH<=>C2H4+CO +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE C3H3+OH<=>C3H2(S)+H2O +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE C3H3+OH<=>H2CCC(S)+H2O +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE !=========================================================================================================== !\SUBSPECIES: \C3H2 !=========================================================================================================== C3H2(S)+M<=>C3H2+M +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE C3H2(S)+H<=>H2CCC(S)+H +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE H2CCC(S)+O2<=>CO2+C2H2 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE !=========================================================================================================== !\ENDSUBSPECIES: \C3H2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !___________________________________________________________________________________________________________ C3H3+C3H3<=>C6H5+H +1.0467000E+054 -1.1880000E+001 +2.8757000E+004 !\AUTHOR: !\REF: FROM MILLER, BUT SLIGHTLY DIFFERENT THAN IN PUBLISHED PAPER (WARNING: WHAT IS LITERATURE REFERENCE??) !\COMMENT: PLOG / +3.9470000E-002 +1.0467000E+054 -1.1880000E+001 +2.8757000E+004 / PLOG / +1.0000000E+000 +1.6975000E+048 -9.9770000E+000 +3.6755000E+004 / PLOG / +1.0000000E+001 +3.6712000E+026 -3.8790000E+000 +2.8963000E+004 / C3H3+C3H3<=>C6H6 +1.8189000E+074 -1.8140000E+001 +3.1896000E+004 !\AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) PLOG / +3.9470000E-002 +1.6400000E+066 -1.5902000E+001 +2.7529000E+004 / PLOG / +1.0000000E+000 +3.1609000E+055 -1.2550000E+001 +2.2264000E+004 / PLOG / +1.0000000E+001 +3.8888000E+050 -1.1010000E+001 +2.0320000E+004 / C3H3+C3H3<=>FULVENE +6.3069000E+076 -1.9070000E+001 +3.1542000E+004 !\AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) PLOG / +3.9470000E-002 +7.2500000E+065 -1.6015000E+001 +2.5035000E+004 / PLOG / +1.0000000E+000 +1.3798000E+066 -1.5660000E+001 +2.8260000E+004 / PLOG / +1.0000000E+001 +1.2584000E+056 -1.2610000E+001 +2.3515000E+004 / C3H3+C3H5-A=>FULVENE+H+H +3.2600000E+029 -5.3970000E+000 +3.3900000E+003 !\AUTHOR: !\ JAM, YG, ET AL 2007 !\COMMENT: WARNING: WHAT IS ORIGINAL LITERATURE SOURCE? C3H3+C3H4-A<=>C6H6+H +1.4000000E+012 +0.0000000E+000 +9.9904000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: THIS IS A STRANGE REFERENCE-HAS HENRY WORKED ON AROMATIC CHEMISTRY? !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C3H4-A/C3H4-P !---------------------------------------------------------------------------------------------------------------------------------- !=========================================================================================================== !\SUBSPECIES: \CH3CHCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_LUMPED \A \N \EA !___________________________________________________________________________________________________________ CH3CHCO+OH<=>C2H5+CO2 +1.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. CH3CHCO+OH<=>SC2H4OH+CO +2.0000000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. CH3CHCO+H<=>C2H5+CO +4.4000000E+012 +0.0000000E+000 +1.4590000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. CH3CHCO+O<=>CH3CHO+CO +3.2000000E+012 +0.0000000E+000 -4.3700000E+002 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. !=========================================================================================================== !\SUBSPECIES: \CH3CHCO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CH3COCH3 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ CH3COCH3<=>CH3CO+CH3 +2.0500000E+058 -1.2796000E+001 +1.0003010E+005 !\AUTHOR: !\REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) !\COMMENT: PLOG / +1.0000000E-002 +2.0500000E+058 -1.2796000E+001 +1.0003010E+005 / PLOG / +1.0000000E-001 +3.3000000E+051 -1.0574000E+001 +9.8221200E+004 / PLOG / +1.0000000E+000 +1.3100000E+042 -7.6570000E+000 +9.4660600E+004 / PLOG / +1.0000000E+001 +2.1600000E+033 -4.9890000E+000 +9.0916500E+004 / PLOG / +1.0000000E+002 +9.4000000E+028 -3.6690000E+000 +8.9022800E+004 / CH3COCH2+H<=>CH3COCH3 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CH3COCH3+OH<=>CH3COCH2+H2O +1.2500000E+005 +2.4830000E+000 +4.4500000E+002 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: CORRECT REFERENCE? CH3COCH3+H<=>CH3COCH2+H2 +9.8000000E+005 +2.4300000E+000 +5.1600000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: CH3COCH3+O<=>CH3COCH2+OH +5.1300000E+011 +2.1100000E-001 +4.8900000E+003 !\AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: CH3COCH3+CH3<=>CH3COCH2+CH4 +3.9600000E+011 +0.0000000E+000 +9.7840000E+003 !\AUTHOR: !\REF:S. Pichon, Combustion and Flame (2009) 156(2) 494–504. !\COMMENT: CH3COCH3+CH3O<=>CH3COCH2+CH3OH +4.3400000E+011 +0.0000000E+000 +6.4600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: CH3COCH3+O2<=>CH3COCH2+HO2 +6.0300000E+013 +0.0000000E+000 +4.8500000E+004 !\AUTHOR: !\REF:A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN !\COMMENT: CH3COCH3+HO2<=>CH3COCH2+H2O2 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO ETHANE !\COMMENT: WARNING: BAD ANALOGY? CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO ETHANE !\COMMENT: WARNING: BAD ANALOGY? CH3COCH3+CH3COCH2O2<=>CH3COCH2+C3KET21 +1.0000000E+011 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+HO2 \A \N \EA !___________________________________________________________________________________________________________ CH3COCH2+HO2<=>CH3COCH2O+OH +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: WARNING: DEFINITELY WRONG REFERENCE CH3COCH2+CH3O2<=>CH3COCH2O+CH3O +1.2050000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: WARNING: DEFINITELY WRONG REFERENCE CH3COCH2O<=>CH3CO+CH2O +5.8720000E+020 -2.4218000E+000 +1.0535800E+004 !\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. !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ CH3COCH2+O2<=>CH3COCH2O2 +1.2000000E+011 +0.0000000E+000 -1.1000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: CH2CO+CH3<=>CH3COCH2 +1.7600000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: CH2O+CH3COCH2O2<=>HCO+C3KET21 +1.2880000E+011 +0.0000000E+000 +9.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: HO2+CH3COCH2O2<=>C3KET21+O2 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CH3COCH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H3CHO !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C2H3+HCO<=>C2H3CHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C2H3CHO+H<=>C2H3CO+H2 +1.3400000E+013 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:BASED ON CH3CHO+H !\COMMENT: C2H3CHO+O<=>C2H3CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:BASED ON CH3CHO+H !\COMMENT: C2H3CHO+OH<=>C2H3CO+H2O +9.2400000E+006 +1.5000000E+000 -9.6200000E+002 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: C2H3CHO+O2<=>C2H3CO+HO2 +1.0050000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: C2H3CHO+HO2<=>C2H3CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: C2H3CHO+CH3<=>C2H3CO+CH4 +2.6080000E+006 +1.7800000E+000 +5.9110000E+003 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: C2H3CHO+C2H3<=>C2H3CO+C2H4 +1.7400000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE. !\COMMENT: C2H3CHO+CH3O<=>C2H3CO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+CH3O !\COMMENT: C2H3CHO+CH3O2<=>C2H3CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ C2H3+CO<=>C2H3CO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: WARNING: WOULD THIS BE BETTER DEFINED IN OTHER DIRECTION? !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3COCH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H5CHO !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C2H5+HCO<=>C2H5CHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C2H5CHO+H<=>C2H5CO+H2 +4.0000000E+013 +0.0000000E+000 +4.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+H !\COMMENT: C2H5CHO+O<=>C2H5CO+OH +5.0000000E+012 +0.0000000E+000 +1.7900000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+O !\COMMENT: C2H5CHO+OH<=>C2H5CO+H2O +2.6900000E+010 +7.6000000E-001 -3.4000000E+002 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: C2H5CHO+CH3<=>C2H5CO+CH4 +2.6080000E+006 +1.7800000E+000 +5.9110000E+003 !\AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: C2H5CHO+HO2<=>C2H5CO+H2O2 +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 !\COMMENT: C2H5CHO+CH3O<=>C2H5CO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF: ANALOGY WITH CH3CHO+CH3O !\COMMENT: C2H5CHO+CH3O2<=>C2H5CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 !\COMMENT: C2H5CHO+C2H5<=>C2H5CO+C2H6 +1.0000000E+012 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT: C2H5CHO+C2H5O<=>C2H5CO+C2H5OH +6.0260000E+011 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT: C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: C2H5CHO+O2<=>C2H5CO+HO2 +1.0050000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: C2H5CHO+C2H3<=>C2H5CO+C2H4 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF: ANALOGY WITH ACETALDEHYDE !\COMMENT: C2H5CHO+NC3H7<=>C2H5CO+C3H8 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: C2H5CHO+IC3H7<=>C2H5CO+C3H8 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: C2H5CHO+C3H5-A<=>C2H5CO+C3H6 +1.7000000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ C2H5+CO<=>C2H5CO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: WARNING: WOULD THIS BE BETTER DEFINED IN OTHER DIRECTION? !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H5CHO !---------------------------------------------------------------------------------------------------------------------------------- !\END_KINETICS_MODULE: \C3 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C4 !\MODCOMMENTS: THERE IS LOTS OF CROSSOVER BETWEEN C4H7/C4H9 RADICALS AND THEIR RO2/RO PRODUCTS. A FULL C4 MECHANISM IS LIKELY REQUIRED AT ALL TIMES IF SIMULATING ANY OF THE ALKANE/ALKENE ISOMERS !\MODWARNINGS: KPS, 22/07/2015 REATIONS OF C4H7O12-4\C4H7O13-4\C4H7O23-1 FROM KUIWENS "OTHER DECOMPOSITIONS" IN C6/C7 MECHANISM HAVE BEEN MOVED TO THE \C4_CYC_ETH PART OF THIS MECAHNISM. KUIWEN AND I NEED TO TALK ABOUT THIS !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C4H10 !\MECHCOMMENTS: !\MECHWARNINGS: SOMEONE HAS UPDATED PC4H9 AND SC4H9 THERMAL DECOMPOSITIONS SINCE MECHANISM ASSEMBLY BEGAN. THIS ALTERATION MUST BE ADDRESSED BEFORE MECHANISM IS FINALISED. KPS 31/07/2015 !\MECHWARNINGS: SOMEONE HAS REMOVED THE REACTIONS C4H8OOH1-2<=>C4H8-1+HO2 C4H8OOH2-1<=>C4H8-1+HO2 C4H8OOH2-3<=>C4H8-2+HO2 OUT OF BASEMECH2907 MUST BE ADDRESSED BEFORE FINALISATION !\MECHWARNINGS: COMMENTS ON RATE CONSTANTS IN USE IN C4 LTC ARE NOT VERY DETAILED. CAN WE IMPROVE UPON THIS? !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C4H10(+M)<=>C2H5+C2H5(+M) +1.3550000E+037 -6.0360000E+000 +9.2929000E+004 !\AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT: LOW / +4.7200000E+018 +0.0000000E+000 +4.9578000E+004 / !LOW-PRESSURE-LIMIT TROE / +7.9980000E-002 +1.0000000E-020 +3.2430000E+004 +4.8580000E+003 / !TROE PARAMETERS C4H10(+M)<=>NC3H7+CH3(+M) +6.6000000E+052 -1.0626000E+001 +1.0033000E+005 !\AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT: LOW / +5.3400000E+017 +0.0000000E+000 +4.2959000E+004 / !LOW-PRESSURE-LIMIT TROE / +9.5020000E-002 +1.0000000E-020 +5.3480000E+003 +4.3260000E+003 / !TROE PARAMETERS C4H10<=>PC4H9+H +4.8000000E+040 -7.0600000E+000 +1.1530200E+005 !\AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) !\COMMENT: WARNING: WHAT IS SOURCE OF P-DEPENDENCE? PLOG / +1.0000000E-002 +4.4500000E+090 -2.1910000E+001 +1.4056400E+005 / PLOG / +1.0000000E-001 +4.6300000E+076 -1.7640000E+001 +1.3466900E+005 / PLOG / +1.0000000E+000 +4.9400000E+058 -1.2320000E+001 +1.2543500E+005 / PLOG / +1.0000000E+001 +4.8000000E+040 -7.0600000E+000 +1.1530200E+005 / PLOG / +1.0000000E+002 +1.4900000E+027 -3.1500000E+000 +1.0732300E+005 / C4H10<=>SC4H9+H +8.5200000E+038 -6.5800000E+000 +1.1055600E+005 !\AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) !\COMMENT: WARNING: WHAT IS SOURCE OF P-DEPENDENCE? PLOG / +1.0000000E-002 +3.1000000E+088 -2.1240000E+001 +1.3635500E+005 / PLOG / +1.0000000E-001 +4.3400000E+073 -1.6760000E+001 +1.2959000E+005 / PLOG / +1.0000000E+000 +7.3900000E+055 -1.1520000E+001 +1.2019900E+005 / PLOG / +1.0000000E+001 +8.5200000E+038 -6.5800000E+000 +1.1055600E+005 / PLOG / +1.0000000E+002 +5.4000000E+026 -3.0500000E+000 +1.0331300E+005 / !\WARNING: THESE REACTIONS CHANGED WHEN ASSEMBLING MASTER MECHANISM. ABOVE P-DEPENDENT RATE CONSTANTS NOW IN BASMECH2907_C7.INP. CLARIFY WITH KZ !\WARNING:PC4H9+H<=>C4H10 3.610E+013 0.000 0.0 !\WARNING:SC4H9+H<=>C4H10 3.610E+013 0.000 0.0 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_H_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C4H10+H<=>PC4H9+H2 +3.4900000E+005 +2.6900000E+000 +6.4500000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: C4H10+O2<=>PC4H9+HO2 +6.0000000E+013 +0.0000000E+000 +5.2340000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT: WARNING: SOURCE IS UNCLEAR C4H10+O<=>PC4H9+OH +1.1300000E+014 +0.0000000E+000 +7.8500000E+003 !\AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) !\COMMENT: C4H10+OH<=>PC4H9+H2O +1.0540000E+010 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949–1955 !\COMMENT: C4H10+HO2<=>PC4H9+H2O2 +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: C4H10+CH3<=>PC4H9+CH4 +9.0400000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: C4H10+CH3O<=>PC4H9+CH3OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: C4H10+CH3O2<=>PC4H9+CH3O2H +1.3860000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL C4H10+O2CHO<=>PC4H9+HO2CHO +1.6800000E+013 +0.0000000E+000 +2.0440000E+004 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT: C4H10+C2H5<=>PC4H9+C2H6 +1.5800000E+011 +0.0000000E+000 +1.2300000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: C4H10+C2H3<=>PC4H9+C2H4 +1.0000000E+012 +0.0000000E+000 +1.8000000E+004 !\AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) !\COMMENT: C4H10+C2H5O<=>PC4H9+C2H5OH +3.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:ANOLOGY TO CH3O !\COMMENT: C4H10+C2H5O2<=>PC4H9+C2H5O2H +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL C4H10+CH3CO3<=>PC4H9+CH3CO3H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+C3H5-A<=>PC4H9+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: C4H10+NC3H7O2<=>PC4H9+NC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+IC3H7O2<=>PC4H9+IC3H7O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+PC4H9<=>SC4H9+C4H10 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF: WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT: C4H10+PC4H9O2<=>PC4H9+PC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+SC4H9O2<=>PC4H9+SC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+IC4H9O2<=>PC4H9+IC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+TC4H9O2<=>PC4H9+TC4H9O2H +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+H<=>SC4H9+H2 +2.6000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: C4H10+O2<=>SC4H9+HO2 +4.0000000E+013 +0.0000000E+000 +4.9800000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: C4H10+O<=>SC4H9+OH +5.6200000E+013 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) !\COMMENT: C4H10+OH<=>SC4H9+H2O +9.3400000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949–1955 !\COMMENT: C4H10+HO2<=>SC4H9+H2O2 +1.2640000E+002 +3.3700000E+000 +1.3720000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: C4H10+CH3<=>SC4H9+CH4 +3.0200000E+000 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: C4H10+CH3O<=>SC4H9+CH3OH +6.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: C4H10+CH3O2<=>SC4H9+CH3O2H +2.0370000E+001 +3.5800000E+000 +1.4810000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL C4H10+O2CHO<=>SC4H9+HO2CHO +1.1200000E+013 +0.0000000E+000 +1.7690000E+004 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT: C4H10+C2H5<=>SC4H9+C2H6 +1.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: C4H10+C2H3<=>SC4H9+C2H4 +8.0000000E+011 +0.0000000E+000 +1.6800000E+004 !\AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) !\COMMENT: C4H10+C2H5O<=>SC4H9+C2H5OH +6.0000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:ANOLOGY TO CH3O !\COMMENT: C4H10+C2H5O2<=>SC4H9+C2H5O2H +1.2640000E+002 +3.3700000E+000 +1.3720000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: C4H10+CH3CO3<=>SC4H9+CH3CO3H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:!\WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE AUGUST 1988 !\COMMENT: C4H10+C3H5-A<=>SC4H9+C3H6 +3.1600000E+011 +0.0000000E+000 +1.6400000E+004 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: C4H10+NC3H7O2<=>SC4H9+NC3H7O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+IC3H7O2<=>SC4H9+IC3H7O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+PC4H9O2<=>SC4H9+PC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+SC4H9O2<=>SC4H9+SC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+IC4H9O2<=>SC4H9+IC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: C4H10+TC4H9O2<=>SC4H9+TC4H9O2H +1.1200000E+013 +0.0000000E+000 +1.7700000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_UNIMOL \A \N \EA !___________________________________________________________________________________________________________ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+HO2 \A \N \EA !___________________________________________________________________________________________________________ PC4H9+HO2<=>PC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: CH3O2+PC4H9<=>CH3O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9+HO2<=>SC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9+CH3O2<=>CH3O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ C2H5+CH3CHO<=>SC4H9O +3.3300000E+010 +0.0000000E+000 +6.3970000E+003 !\AUTHOR: !\REF:Henry J. Curran International Journal of Chemical Kinetics (2006) 38: 250–275. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ PC4H9+O2<=>C4H8-1+HO2 +8.3700000E-001 +3.5900000E+000 +1.1960000E+004 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: PC4H9+O2<=>PC4H9O2 +6.8650000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi !\COMMENT: SC4H9+O2<=>C4H8-1+HO2 +5.3500000E-001 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: SC4H9+O2<=>C4H8-2+HO2 +1.0700000E+000 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: SC4H9+O2<=>SC4H9O2 +3.4870000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \PC4H9O2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA !___________________________________________________________________________________________________________ PC4H9O2+H2<=>PC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: PC4H9O2+HO2<=>PC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: PC4H9O2+H2O2<=>PC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H !\COMMENT: PC4H9O2+CH4<=>PC4H9O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: PC4H9O2+CH3OH<=>PC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: PC4H9O2+CH2O<=>PC4H9O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: PC4H9O2+C2H6<=>PC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: PC4H9O2+CH3CHO<=>PC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: PC4H9O2+C2H4<=>PC4H9O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: PC4H9O2+C3H6<=>PC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF:ANALOGY TO C3H6+HO2 !\COMMENT: PC4H9O2+C2H5CHO<=>PC4H9O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: PC4H9O2+C2H3CHO<=>PC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: PC4H9O2+C3H8<=>PC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: PC4H9O2+C3H8<=>PC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ PC4H9O2+CH3<=>PC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: PC4H9O2+C2H5<=>PC4H9O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: PC4H9O2+IC3H7<=>PC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: PC4H9O2+NC3H7<=>PC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: PC4H9O2+C3H5-A<=>PC4H9O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: PC4H9O2+PC4H9<=>PC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: PC4H9O2+SC4H9<=>PC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: PC4H9O2+C4H71-3<=>PC4H9O+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !___________________________________________________________________________________________________________ PC4H9O2H<=>PC4H9O+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ PC4H9O2+CH3O2=>PC4H9O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED PC4H9O2+CH3CO3=>PC4H9O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED PC4H9O2+C2H5O2=>PC4H9O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED PC4H9O2+NC3H7O2=>PC4H9O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED PC4H9O2+IC3H7O2=>PC4H9O+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED PC4H9O2+PC4H9O2=>PC4H9O+PC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED PC4H9O2+SC4H9O2=>PC4H9O+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_QOOH \A \N \EA !___________________________________________________________________________________________________________ PC4H9O2<=>C4H8OOH1-2 +4.0090000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 2.005E+008 1.100 30100.0 PC4H9O2<=>C4H8OOH1-3 +1.3600000E+007 +1.3000000E+000 +1.8200000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 6.798E+006 1.300 18200.0 PC4H9O2<=>C4H8OOH1-4 +1.2330000E+006 +1.5000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.111E+005 1.500 20000.0 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA !___________________________________________________________________________________________________________ PC4H9O2<=>C4H8-1+HO2 +1.2580000E+008 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \SC4H9O2 !=========================================================================================================== IC3H7O2+PC4H9<=>IC3H7O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: NC3H7O2+PC4H9<=>NC3H7O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+PC4H9<=>SC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC3H7O2+SC4H9<=>IC3H7O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: NC3H7O2+SC4H9<=>NC3H7O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA !___________________________________________________________________________________________________________ SC4H9O2+H2<=>SC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: SC4H9O2+HO2<=>SC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+CH2O<=>SC4H9O2H+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: SC4H9O2+CH3CHO<=>SC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: SC4H9O2+C2H6<=>SC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: SC4H9O2+C2H5CHO<=>SC4H9O2H+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: SC4H9O2+C3H6<=>SC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF:ANALOGY TO C3H6+HO2 !\COMMENT: SC4H9O2+C2H4<=>SC4H9O2H+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: SC4H9O2+CH3OH<=>SC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: SC4H9O2+C2H3CHO<=>SC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: SC4H9O2+CH4<=>SC4H9O2H+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: SC4H9O2+H2O2<=>SC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H !\COMMENT: SC4H9O2+C3H8<=>SC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: SC4H9O2+C3H8<=>SC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ SC4H9O2+CH3O2=>SC4H9O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+CH3CO3=>SC4H9O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+NC3H7O2=>SC4H9O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+IC3H7O2=>SC4H9O+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+SC4H9O2=>SC4H9O+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+C2H5O2=>SC4H9O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ SC4H9O2+CH3<=>SC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+C2H5<=>SC4H9O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+IC3H7<=>SC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+NC3H7<=>SC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+SC4H9<=>SC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+C3H5-A<=>SC4H9O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: SC4H9O2+C4H71-3<=>SC4H9O+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !___________________________________________________________________________________________________________ SC4H9O+OH<=>SC4H9O2H +1.0000000E+015 -8.0000000E-001 +0.0000000E+000 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2+QOOH \A \N \EA !___________________________________________________________________________________________________________ SC4H9O2<=>C4H8OOH2-1 +1.4580000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.862E+008 1.100 33500.0 SC4H9O2<=>C4H8OOH2-3 +1.7160000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 8.580E+008 0.900 29500.0 SC4H9O2<=>C4H8OOH2-4 +1.4390000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.795E+006 1.400 20800.0 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2+ALKENE_HO2 \A \N \EA !___________________________________________________________________________________________________________ SC4H9O2<=>C4H8-1+HO2 +5.1300000E+009 +1.0000000E+000 +3.0400000E+004 !\AUTHOR: !\REF:Villano !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \QOOH_ALKENE_HO2 \A \N \EA !___________________________________________________________________________________________________________ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \QOOH_CYC_ETH_OH \A \N \EA !___________________________________________________________________________________________________________ C4H8OOH1-2<=>C4H8O1-2+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: C4H8OOH1-3<=>C4H8O1-3+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: C4H8OOH1-4<=>C4H8O1-4+OH +1.7200000E+008 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: C4H8OOH2-4<=>C4H8O1-3+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \C4_CYC_ETH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \LUMPED_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C4H8O1-2+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-2+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-2+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-2+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-2+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-2+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-3+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-3+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-3+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-3+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-3+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-3+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-4+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-4+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-4+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-4+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-4+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O1-4+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O2-3+H=>CH2O+C3H5-A+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O2-3+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O2-3+O=>CH2O+C3H5-A+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O2-3+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O2-3+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: C4H8O2-3+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C4_CYC_ETH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \QOOH_DECOMP \A \N \EA !___________________________________________________________________________________________________________ C4H8OOH1-3=>OH+CH2O+C3H6 +1.2300000E+009 +1.3000000E+000 +2.4900000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: C4H8OOH2-4=>OH+CH3CHO+C2H4 +3.0800000E+008 +1.5000000E+000 +2.3500000E+004 !\AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \QOOH+O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C4H8OOH1-2+O2<=>C4H8OOH1-2O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-3+O2<=>C4H8OOH1-3O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-4+O2<=>C4H8OOH1-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-1+O2<=>C4H8OOH2-1O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-3+O2<=>C4H8OOH2-3O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-4+O2<=>C4H8OOH2-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \O2QOOH_ALKENEKHP_HO2 \A \N \EA !___________________________________________________________________________________________________________ C4H8OOH1-2O2<=>C4H72-1OOH+HO2 +2.5400000E+010 +8.0400000E-001 +3.0098500E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-3O2<=>C4H71-4OOH+HO2 +5.1300000E+009 +1.0000000E+000 +3.0400000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-3O2<=>C4H72-1OOH+HO2 +2.5400000E+010 +8.0400000E-001 +3.0098500E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-4O2<=>C4H71-4OOH+HO2 +1.4400000E+007 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-3O2<=>C4H71-3OOH+HO2 +5.1300000E+009 +1.0000000E+000 +3.0400000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-4O2<=>C4H71-3OOH+HO2 +1.4400000E+007 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \O2QOOH_POOH \A \N \EA !___________________________________________________________________________________________________________ C4H8OOH1-2O2<=>C4H71-3,4OOH +1.4400000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-2O2<=>C4H72-3,4OOH +1.7200000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-2O2<=>NC4KET12+OH +2.4400000E+007 +1.6000000E+000 +2.7900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-3O2<=>C4H71-2,4OOH +1.4600000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-3O2<=>C4H72-1,3OOH +1.7200000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-3O2<=>NC4KET13+OH +1.0900000E+004 +2.4000000E+000 +1.9900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH1-4O2<=>C4H72-1,4OOH +1.3600000E+007 +1.3000000E+000 +1.8200000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: DUP C4H8OOH1-4O2<=>C4H72-1,4OOH +4.0100000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: DUP C4H8OOH1-4O2<=>NC4KET14+OH +4.8000000E+003 +1.7000000E+000 +1.6600000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-1O2<=>C4H72-3,4OOH +1.7200000E+009 +9.0000000E-001 +2.9500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-1O2<=>C4H71-3,4OOH +1.2300000E+006 +1.5000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-1O2<=>NC4KET21+OH +2.7600000E+008 +1.2000000E+000 +2.5700000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-3O2<=>C4H71-2,3OOH +1.4600000E+009 +1.1000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: DUP C4H8OOH2-3O2<=>C4H71-2,3OOH +1.4400000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: DUP C4H8OOH2-3O2<=>NC4KET23+OH +1.7500000E+006 +1.7000000E+000 +2.6000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-4O2<=>C4H71-2,4OOH +1.2300000E+006 +1.5000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-4O2<=>C4H72-1,3OOH +4.0100000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H8OOH2-4O2<=>NC4KET24+OH +5.7900000E+001 +2.9000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \POOH_PRODUCTS1 \A \N \EA !___________________________________________________________________________________________________________ C4H71-3,4OOH<=>C4H7O1-3OOH-4+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H71-3,4OOH<=>C4H7O1-4OOH-2+OH +1.7200000E+009 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H72-3,4OOH<=>C4H7O2-3OOH-1+OH +6.9900000E+009 +8.1500000E-001 +9.7883000E+003 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H72-3,4OOH<=>C4H7O1-3OOH-2+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H71-2,4OOH<=>C4H7O1-2OOH-4+OH +2.3500000E+010 +6.8000000E-001 +1.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H71-2,4OOH<=>C4H7O1-4OOH-2+OH +1.7200000E+009 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H72-1,3OOH<=>C4H7O1-2OOH-3+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H72-1,3OOH<=>C4H7O2-3OOH-1+OH +6.9900000E+009 +8.1500000E-001 +9.7883000E+003 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H72-1,4OOH<=>C4H7O1-2OOH-4+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H72-1,4OOH<=>C4H7O1-3OOH-4+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H71-2,3OOH<=>C4H7O1-2OOH-3+OH +2.3500000E+010 +6.8000000E-001 +1.0800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H71-2,3OOH<=>C4H7O1-3OOH-2+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H71-3,4OOH=>C2H4+OH+HO2CH2CHO +1.2300000E+009 +1.3000000E+000 +2.4900000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \POOH_PRODUCTS2 \A \N \EA !___________________________________________________________________________________________________________ C4H72-3,4OOH<=>C4H72-1OOH+HO2 +2.5680000E+011 +5.3800000E-001 +1.5324700E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !C4H71-1,2OOH<=>NC4KET12+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H71-2,4OOH<=>C4H71-4OOH+HO2 +2.6700000E+011 +5.0000000E-001 +1.5800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H72-1,3OOH<=>C4H72-1OOH+HO2 +2.5680000E+011 +5.3800000E-001 +1.5324700E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H72-1,3OOH<=>C4H71-3OOH+HO2 +6.0300000E+009 +9.5000000E-001 +1.5200000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !C4H71-1,3OOH<=>NC4KET13+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H72-1,4OOH<=>C4H71-4OOH+HO2 +2.5680000E+011 +5.3800000E-001 +1.5324700E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !C4H72-1,2OOH<=>NC4KET21+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H71-2,3OOH<=>C4H71-3OOH+HO2 +6.0300000E+009 +9.5000000E-001 +1.5200000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H72-1,4OOH<=>C4H72-1OOH+HO2 +2.6700000E+011 +5.0000000E-001 +1.5800000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !C4H71-1,4OOH<=>NC4KET14+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !C4H72-2,3OOH<=>NC4KET23+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !C4H72-2,4OOH<=>NC4KET24+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ALKENEKHP_DECOMP \A \N \EA !___________________________________________________________________________________________________________ C4H72-1OOH=>CH2O+C3H5-S+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !16_03 !C4H71-4OOH=>CH2O+C3H5-A+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H71-3OOH=>C2H3CHO+CH3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: C4H71-3OOH=>CH3CHO+C2H3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \KHP_DECOMP \A \N \EA !___________________________________________________________________________________________________________ NC4KET12=>C2H5CHO+HCO+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: NC4KET13=>CH3CHO+CH2CHO+OH +1.0500000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: EA+1.4K,20140430 KWZ NC4KET14=>CH2CH2CHO+CH2O+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: NC4KET21=>CH2O+C2H5CO+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: NC4KET23=>CH3CHO+CH3CO+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: NC4KET24=>CH2O+CH3COCH2+OH +1.5000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: EA+1K,20140430 KWZ HO2CH2CHO=>CH2O+HCO+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C4H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \IC4H10 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ IC4H10(+M)<=>CH3+IC3H7(+M) +2.5200000E+031 -4.1020000E+000 +9.1495000E+004 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT: LOW / +2.4100000E+019 +0.0000000E+000 +5.2576000E+004 / !LOW-PRESSURE-LIMIT TROE / +3.6620000E-001 +8.1530000E+002 +6.0790000E+001 +1.0000000E+020 / !TROE PARAMETERS IC4H10<=>TC4H9+H +2.5100000E+098 -2.3810000E+001 +1.4530000E+005 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. !\COMMENT: IC4H10<=>IC4H9+H +9.8500000E+095 -2.3110000E+001 +1.4760000E+005 !\AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ IC4H10+CH3<=>IC4H9+CH4 +1.3600000E+000 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: IC4H10+H<=>IC4H9+H2 +1.8100000E+006 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: IC4H10+OH<=>IC4H9+H2O +6.6540000E+004 +2.6650000E+000 -1.6890000E+002 !\AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. !\COMMENT: IC4H10+C2H5<=>IC4H9+C2H6 +1.5100000E+012 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ALLARA AND SHAW ANALOG !\COMMENT: IC4H10+HO2<=>IC4H9+H2O2 +6.1200000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: IC4H10+O<=>IC4H9+OH +4.0460000E+007 +2.0340000E+000 +5.1360000E+003 !\AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: IC4H10+CH3O<=>IC4H9+CH3OH +4.8000000E+011 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+CH3O !\COMMENT: IC4H10+O2<=>IC4H9+HO2 +9.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT: IC4H10+CH3O2<=>IC4H9+CH3O2H +2.0790000E+000 +3.9700000E+000 +1.8280000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: IC4H10+C2H5O2<=>IC4H9+C2H5O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) !\COMMENT: IC4H10+CH3CO3<=>IC4H9+CH3CO3H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: IC4H10+NC3H7O2<=>IC4H9+NC3H7O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: IC4H10+IC3H7O2<=>IC4H9+IC3H7O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: IC4H10+IC4H9O2<=>IC4H9+IC4H9O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: IC4H10+TC4H9O2<=>IC4H9+TC4H9O2H +2.5500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: IC4H10+O2CHO<=>IC4H9+HO2CHO +2.5200000E+013 +0.0000000E+000 +2.0440000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: IC4H10+SC4H9O2<=>IC4H9+SC4H9O2H +2.2500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: IC4H10+SC4H9O2<=>TC4H9+SC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: IC4H10+PC4H9O2<=>IC4H9+PC4H9O2H +2.2500000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: IC4H10+H<=>TC4H9+H2 +6.0200000E+005 +2.4000000E+000 +2.5830000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: IC4H10+CH3<=>TC4H9+CH4 +9.0400000E-001 +3.4600000E+000 +4.5980000E+003 !\AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: IC4H10+OH<=>TC4H9+H2O +2.9250000E+004 +2.5310000E+000 -1.6590000E+003 !\AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. !\COMMENT: IC4H10+C2H5<=>TC4H9+C2H6 +1.0000000E+011 +0.0000000E+000 +7.9000000E+003 !\AUTHOR: !\REF:FROM ISOBUTYL RATE !\COMMENT: IC4H10+HO2<=>TC4H9+H2O2 +4.3320000E+002 +3.0100000E+000 +1.2090000E+004 !\AUTHOR: !\REF: X0.666 !\COMMENT: WARNING. SOURCE UNCLEAR IC4H10+O<=>TC4H9+OH +1.9680000E+005 +2.4020000E+000 +1.1500000E+003 !\AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: IC4H10+CH3O<=>TC4H9+CH3OH +1.9000000E+010 +0.0000000E+000 +2.8000000E+003 !\AUTHOR: !\REF:TAMURA ESTIMATE !\COMMENT: IC4H10+O2<=>TC4H9+HO2 +1.0000000E+013 +0.0000000E+000 +4.8200000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: IC4H10+O2CHO<=>TC4H9+HO2CHO +2.8000000E+012 +0.0000000E+000 +1.6010000E+004 !\AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT: IC4H10+PC4H9O2<=>TC4H9+PC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: IC4H10+CH3O2<=>TC4H9+CH3O2H +1.3660000E+002 +3.1200000E+000 +1.3190000E+004 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: IC4H10+C2H5O2<=>TC4H9+C2H5O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: IC4H10+CH3CO3<=>TC4H9+CH3CO3H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: IC4H10+NC3H7O2<=>TC4H9+NC3H7O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: IC4H10+IC3H7O2<=>TC4H9+IC3H7O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: IC4H10+IC4H9O2<=>TC4H9+IC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: IC4H10+TC4H9O2<=>TC4H9+TC4H9O2H +2.8000000E+012 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: IC4H10+IC4H9<=>TC4H9+IC4H10 +2.5000000E+010 +0.0000000E+000 +7.9000000E+003 !\AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ISOMERISATION \A \N \EA !___________________________________________________________________________________________________________ IC4H9<=>TC4H9 +3.5600000E+010 +8.8000000E-001 +3.4600000E+004 !\AUTHOR: !\REF:D.M. Matheu, W.H. Green, J.M. Grenda, Int. J. Chem. Kin. 2003 Volume 35, Issue 3, 2003, Pages: 95–119 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ IC4H9<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\ FROM K. ZHANG ESTIMATED !\COMMENT: PLOG / +1.0000000E-001 +3.1500000E+041 -9.5000000E+000 +3.3486000E+004 / PLOG / +1.0000000E+000 +6.7500000E+044 -1.0070000E+001 +3.7209000E+004 / PLOG / +1.0000000E+001 +7.7900000E+044 -9.7000000E+000 +3.9751000E+004 / PLOG / +1.0000000E+002 +3.6100000E+039 -7.7800000E+000 +3.9583000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_RO2 \A \N \EA !___________________________________________________________________________________________________________ TC4H9+HO2<=>TC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: TC4H9+CH3O2<=>TC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: TC4H9+NC3H7O2<=>TC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: TC4H9+SC4H9O2<=>TC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: TC4H9+PC4H9O2<=>TC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: TC4H9+IC3H7O2<=>TC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC4H9+HO2<=>IC4H9O+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC4H9+CH3O2<=>IC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC4H9+NC3H7O2<=>IC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC4H9+SC4H9O2<=>IC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC4H9+PC4H9O2<=>IC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC4H9+IC3H7O2<=>IC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \TC4H9O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ CH3COCH3+CH3<=>TC4H9O +1.5000000E+011 +0.0000000E+000 +1.1900000E+004 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2 \A \N \EA !___________________________________________________________________________________________________________ TC4H9O+O2<=>IC4H8O+HO2 +8.1000000E+011 +0.0000000E+000 +4.7000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \TC4H9O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \IC4H9O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ IC4H9O+H<=>IC3H7CHO+H2 +1.9900000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: IC4H9O+O2<=>IC3H7CHO+HO2 +1.9300000E+011 +0.0000000E+000 +1.6600000E+003 !\AUTHOR: !\REF:!\ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). !\COMMENT: IC4H9O+O<=>IC3H7CHO+OH +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: IC4H9O+OH<=>IC3H7CHO+H2O +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: IC4H9O+HO2<=>IC3H7CHO+H2O2 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: IC4H9O+CH3<=>IC3H7CHO+CH4 +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ IC3H7CHO+H<=>IC4H9O +1.0000000E+012 +0.0000000E+000 +5.8600000E+003 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT: CH2O+IC3H7<=>IC4H9O +5.0000000E+010 +0.0000000E+000 +2.3300000E+003 !\AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \IC4H9O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \IC3H7CHO\IC4H8O\SC4H7OH-I !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ TC3H6CHO+H<=>IC3H7CHO +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: SC4H7OH-I<=>IC3H7CHO +8.5900000E+011 +3.1800000E-001 +5.5900000E+004 !\AUTHOR: !\REF: AUTOMERIZATION OF 1-PROPENOL (CH3CHCHOH) TO PROPANAL (C2H5CHO) !\COMMENT: IC3H7+HCO<=>IC3H7CHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:TSANG J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: IC4H8O<=>IC3H7CHO +4.1800000E+013 +0.0000000E+000 +5.2720000E+004 !\AUTHOR: !\REF: X 2.0 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ IC3H7CHO+HO2<=>IC3H7CO+H2O2 +3.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: IC3H7CHO+CH3<=>IC3H7CO+CH4 +3.9800000E+012 +0.0000000E+000 +8.7000000E+003 !\AUTHOR: !\REF:BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 !\COMMENT: IC3H7CHO+O<=>IC3H7CO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. !\COMMENT: IC3H7CHO+O2<=>IC3H7CO+HO2 +4.0000000E+013 +0.0000000E+000 +3.7600000E+004 !\AUTHOR: !\REF:!\BALDWIN, R.R. ET AL. J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 !\COMMENT: IC3H7CHO+OH<=>IC3H7CO+H2O +2.6900000E+010 +7.6000000E-001 -3.4000000E+002 !\AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\COMMENT: IC3H7CHO+H<=>IC3H7CO+H2 +2.6000000E+012 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: IC3H7CHO+OH<=>IC3H6CHO+H2O +3.1200000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: IC3H7CHO+HO2<=>IC3H6CHO+H2O2 +2.7400000E+004 +2.5500000E+000 +1.5500000E+004 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H +4.7600000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: TC3H6CHO+H2<=>IC3H7CHO+H +2.1600000E+005 +2.3800000E+000 +1.8990000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: IC3H7CHO+HO2<=>TC3H6CHO+H2O2 +8.0000000E+010 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:SYMP. INTL. COMB. PROC. 1979, 17, 525. !\COMMENT: IC3H7CHO+OH<=>TC3H6CHO+H2O +1.6840000E+012 +0.0000000E+000 -7.8100000E+002 !\AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\COMMENT: IC4H8O+OH<=>IC3H6CHO+H2O +7.5200000E+004 +2.4900000E+000 -1.4741000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: IC4H8O+H<=>IC3H6CHO+H2 +8.7900000E+004 +2.6800000E+000 +2.9100000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: IC4H8O+HO2<=>IC3H6CHO+H2O2 +2.4500000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: IC4H8O+CH3O2<=>IC3H6CHO+CH3O2H +1.2250000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: IC4H8O+CH3<=>IC3H6CHO+CH4 +1.9930000E+001 +3.3700000E+000 +7.6340000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: IC4H8O+O<=>IC3H6CHO+OH +1.4500000E+005 +2.4700000E+000 +8.7600000E+002 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: IC4H8O+O2<=>IC3H6CHO+HO2 +1.5000000E+013 +0.0000000E+000 +5.0150000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \TC3H6CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ IC3H5CHO+H<=>TC3H6CHO +1.3000000E+013 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250–275. !\COMMENT: IC3H6CO+H<=>TC3H6CHO +1.3000000E+013 +0.0000000E+000 +4.8000000E+003 !\AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250–275. !\COMMENT: IC3H6CO+OH<=>IC3H7+CO2 +1.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:ANALOGY TO 1C4H8+OH !\COMMENT: IC3H6CO+OH<=>C3H6OH2-1+CO +2.0000000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_RH_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ TC3H6CHO+HO2<=>IC3H7CHO+O2 +3.6750000E+012 +0.0000000E+000 +1.3100000E+003 !\AUTHOR: !\REF:!\LOHDI, Z.H.; WALKER, R.W.; J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A+HO2) (X 0.5) !\COMMENT: TC3H6CHO+CH3<=>IC3H5CHO+CH4 +3.0100000E+012 -3.2000000E-001 -1.3100000E+002 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: TC3H6CHO+CH2O<=>IC3H7CHO+HCO +2.5200000E+008 +1.9000000E+000 +1.8190000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 +4.7000000E+002 +3.3000000E+000 +1.9840000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2_RO2 \A \N \EA !___________________________________________________________________________________________________________ TC3H6CHO+O2<=>TC3H6O2CHO +1.9900000E+017 -2.1000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT: TC3H6O2CHO<=>IC3H5O2HCHO +6.0000000E+011 +0.0000000E+000 +2.9880000E+004 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT: TC3H6O2CHO<=>TC3H6O2HCO +1.0000000E+011 +0.0000000E+000 +2.5750000E+004 !\AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT: IC3H5CHO+HO2<=>IC3H5O2HCHO +2.2300000E+011 +0.0000000E+000 +1.0600000E+004 !\AUTHOR: !\REF:SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ TC3H6OCHO+OH<=>TC3H6CHO+HO2 +2.0180000E+017 -1.2000000E+000 +2.1010000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+CH3 -->1-C4H8 TSANG 91 (PROPENE). !\COMMENT: TC3H6OCHO<=>CH3COCH3+HCO +3.9800000E+013 +0.0000000E+000 +9.7000000E+003 !\AUTHOR: !\REF:CURRAN AND GAFFURI, 1995. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_OH_TERMINATION \A \N \EA !___________________________________________________________________________________________________________ TC3H6CHO+OH<=>IC3H6OHCHO +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C3H6OH2-1+HCO<=>IC3H6OHCHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:!\TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \IC3H5CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ IC3H5CHO+H<=>IC3H5CO+H2 +7.1474036E+005 +2.3567400E+000 +1.5771627E+003 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT: IC3H5CHO+O2<=>IC3H5CO+HO2 +2.0000000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: IC3H5CHO+O<=>IC3H5CO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT: IC3H5CHO+OH<=>IC3H5CO+H2O +6.1329900E+004 +2.6500000E+000 -4.5864000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: IC3H5CHO+HO2<=>IC3H5CO+H2O2 +1.1773000E-004 +4.9196600E+000 +3.6842744E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: IC3H5CHO+CH3<=>IC3H5CO+CH4 +1.2487900E+000 +3.6338600E+000 +4.3289348E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: IC3H5CHO+H<=>IC3H4CHO-A+H2 +3.6400000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: IC3H5CHO+O2<=>IC3H4CHO-A+HO2 +5.9600000E+019 -1.6700000E+000 +4.6192100E+004 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: IC3H5CHO+OH<=>IC3H4CHO-A+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: IC3H5CHO+O<=>IC3H4CHO-A+OH +5.2400000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: IC3H5CHO+HO2<=>IC3H4CHO-A+H2O2 +3.0700000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: IC3H5CHO+CH3<=>IC3H4CHO-A+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ IC3H5CO<=>C3H5-T+CO +1.2780000E+020 -1.8900000E+000 +3.4460000E+004 !\AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT: C3H4-A+HCO<=>IC3H4CHO-A +4.0209730E+004 +2.5181500E+000 +8.8475357E+003 !\AUTHOR: !\ REF: ANALOGY TO C3H4-A+CH3--->IC4H7 ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ IC3H7+CO<=>IC3H7CO +1.5000000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 !\COMMENT: C2H3CHO+CH3<=>IC3H6CHO +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \IC3H5CHO !=========================================================================================================== !=========================================================================================================== !\ENDSUBSPECIES: \TC3H6CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \SC4H7OH-I !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_CAT_ISO \A \N \EA !___________________________________________________________________________________________________________ SC4H7OH-I+HO2<=>IC3H7CHO+HO2 +1.4900000E+005 +1.6700000E+000 +6.8100000E+003 !\AUTHOR: !\ KETO-ENOL ISOMERIZATIONS !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNKNOWN SC4H7OH-I+HOCHO<=>IC3H7CHO+HOCHO +2.8100000E-002 +3.2860000E+000 -4.5090000E+003 !\AUTHOR: !\ KETO-ENOL ISOMERIZATIONS !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNKNOWN !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ SC4H7OH-I+H<=>IC4H6OH+H2 +7.2900000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: SC4H7OH-I+O<=>IC4H6OH+OH +1.0500000E+012 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: SC4H7OH-I+OH<=>IC4H6OH+H2O +4.3950169E+004 +2.6784100E+000 -8.2710300E+002 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: SC4H7OH-I+HO2<=>IC4H6OH+H2O2 +2.9200000E-001 +4.1200000E+000 +1.2802000E+004 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: SC4H7OH-I+CH3<=>IC4H6OH+CH4 +4.4200000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: SC4H7OH-I+CH3O<=>IC4H6OH+CH3OH +1.6800000E+011 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: SC4H7OH-I+CH3O2<=>IC4H6OH+CH3O2H +1.9280000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ IC4H6OH+H=>CH3+C3H4-A+OH +4.0209730E+004 +2.5181500E+000 +8.8475357E+003 !\AUTHOR: !\ BUTENOL RADICAL DECOMPOSITION !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \SC4H7OH-I !=========================================================================================================== !=========================================================================================================== !\ENDSUBSPECIES: \IC3H7CHO\IC4H8O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA !___________________________________________________________________________________________________________ TC4H9+O2<=>IC4H8+HO2 +8.3700000E-001 +3.5900000E+000 +1.1960000E+004 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: IC4H9+O2<=>IC4H8+HO2 +1.0700000E+000 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2_RO2 \A \N \EA !___________________________________________________________________________________________________________ IC4H9+O2<=>IC4H9O2 +6.6946000E+013 -3.0000000E-001 -1.8720000E+002 !\AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 !\COMMENT: TC4H9+O2<=>TC4H9O2 +6.6946000E+013 -3.0000000E-001 -1.8720000E+002 !\AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA !___________________________________________________________________________________________________________ IC4H9O2<=>IC4H8+HO2 +1.9400000E+008 +1.2700000E+000 +2.9600000E+004 !\AUTHOR: !\ ALL USE DEAN'S DATA FIRST TWO 2011, SECOND TWO 2013 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_QOOH \A \N \EA !___________________________________________________________________________________________________________ IC4H9O2<=>IC4H8O2H-I +9.8200000E+007 +1.3000000E+000 +2.1500000E+004 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT: IC4H9O2<=>IC4H8O2H-T +2.3100000E+009 +8.0000000E-001 +2.7100000E+004 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT: TC4H9O2<=>TC4H8O2H-I +4.5210000E+009 +1.2000000E+000 +3.3500000E+004 !\AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \QOOH_DECOMP \A \N \EA !___________________________________________________________________________________________________________ IC4H8O2H-I<=>CC4H8O+OH +4.4700000E+011 +0.0000000E+000 +2.1900000E+004 !\AUTHOR: !\REF:GREEN 2003 !\COMMENT: IC4H8O2H-I=>OH+CH2O+C3H6 +8.4510000E+015 -6.8000000E-001 +2.9170000E+004 !\AUTHOR: !\REF:GREEN 2003 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \CC4H8O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ CC4H8O+OH=>CH2O+C3H5-A+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: CC4H8O+H=>CH2O+C3H5-A+H2 +3.5100000E+007 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: CC4H8O+O=>CH2O+C3H5-A+OH +1.1240000E+014 +0.0000000E+000 +5.2000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: CC4H8O+HO2=>CH2O+C3H5-A+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: CC4H8O+CH3O2=>CH2O+C3H5-A+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: CC4H8O+CH3=>CH2O+C3H5-A+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \CC4H8O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \QOOH_O2 \A \N \EA !___________________________________________________________________________________________________________ IC4H8O2H-I+O2<=>IC4H8OOH-IO2 +9.3531600E+011 +1.0000000E-001 -1.0108800E+003 !\AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 !\COMMENT: IC4H8O2H-T+O2<=>IC4H8OOH-TO2 +5.0448200E+012 -1.0000000E-001 -6.5520000E+002 !\AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 !\COMMENT: TC4H8O2H-I+O2<=>TC4H8OOH-IO2 +2.2844294E+010 +5.0000000E-001 -7.8624000E+002 !\AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \O2QOOH_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ IC4H8OOH-IO2<=>IC4KETII+OH +5.0000000E+010 +0.0000000E+000 +2.1400000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM IC4H8OOH-TO2<=>IC4KETIT+OH +4.0000000E+011 +0.0000000E+000 +3.1500000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM IC4H8OOH-TO2<=>TIC4H7Q2-I +6.0000000E+011 +0.0000000E+000 +3.4500000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM IC4H8OOH-IO2<=>IIC4H7Q2-I +3.7500000E+010 +0.0000000E+000 +2.4400000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM IC4H8OOH-IO2<=>IIC4H7Q2-T +1.0000000E+011 +0.0000000E+000 +2.9200000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM TC4H8OOH-IO2<=>TIC4H7Q2-I +9.8200000E+007 +1.3000000E+000 +2.1500000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM IC4H8O2H-T<=>IC4H8O+OH +1.5500000E+012 +0.0000000E+000 +1.3400000E+004 !\AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM !___________________________________________________________________________________________________________ !\REACTIONCLASS: \POOH_DECOMP \A \N \EA !___________________________________________________________________________________________________________ AC3H5OOH+CH2O2H<=>IIC4H7Q2-I +8.5000000E+010 +0.0000000E+000 +1.0600000E+004 !\AUTHOR: !\REF: CURRAN ESTIMATED !\COMMENT: IC4H7OOH+HO2<=>IIC4H7Q2-T +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: CURRAN ESTIMATED !\COMMENT: TIC4H7Q2-I<=>IC4H7OOH+HO2 +1.6000000E+012 +2.3000000E-001 +1.5200000E+004 !\AUTHOR: !\REF: GREEN 2003 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \IC4KETII\IC4KETIT !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ IC4KETII=>CH2O+C2H5CO+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF: CURRAN ESTIMATED !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: IC4KETII\IC4KETIT !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_RO2 \A \N \EA !___________________________________________________________________________________________________________ IC4H9O2+CH3O2=>IC4H9O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+C2H5O2=>IC4H9O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+CH3CO3=>IC4H9O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+IC4H9O2=>O2+IC4H9O+IC4H9O +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+TC4H9O2=>IC4H9O+TC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+PC4H9O2=>IC4H9O+PC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+SC4H9O2=>IC4H9O+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+NC3H7O2=>IC4H9O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+IC3H7O2=>IC4H9O+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+HO2=>IC4H9O+OH+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+CH3O2=>TC4H9O+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+C2H5O2=>TC4H9O+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+CH3CO3=>TC4H9O+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+TC4H9O2=>O2+TC4H9O+TC4H9O +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+PC4H9O2=>TC4H9O+PC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+SC4H9O2=>TC4H9O+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+NC3H7O2=>TC4H9O+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+IC3H7O2=>TC4H9O+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+HO2=>TC4H9O+OH+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RO2_R \A \N \EA !___________________________________________________________________________________________________________ IC4H9O2+CH3<=>IC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+C2H5<=>IC4H9O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+IC3H7<=>IC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+NC3H7<=>IC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+PC4H9<=>IC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+SC4H9<=>IC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+IC4H9<=>IC4H9O+IC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+TC4H9<=>IC4H9O+TC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+C3H5-A<=>IC4H9O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+C4H71-3<=>IC4H9O+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. IC4H9O2+IC4H7<=>IC4H9O+IC4H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+CH3<=>TC4H9O+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+C2H5<=>TC4H9O+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+IC3H7<=>TC4H9O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+NC3H7<=>TC4H9O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+PC4H9<=>TC4H9O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+SC4H9<=>TC4H9O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+IC4H9<=>TC4H9O+IC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+TC4H9<=>TC4H9O+TC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+C3H5-A<=>TC4H9O+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. TC4H9O2+C4H71-3<=>TC4H9O+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. !=========================================================================================================== !\SUBSPECIES: \IC4H9O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ IC4H9O2H<=>IC4H9O+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ IC4H9O2+HO2<=>IC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:ESTIMATE? !\COMMENT: IC4H9O2+H2O2<=>IC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: IC4H9O2+H2<=>IC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: IC4H9O2+CH4<=>IC4H9O2H+CH3 +1.1300000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: IC4H9O2+CH3OH<=>IC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: IC4H9O2+CH2O<=>IC4H9O2H+HCO +1.3000000E+011 +0.0000000E+000 +9.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: IC4H9O2+C2H6<=>IC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: IC4H9O2+C2H4<=>IC4H9O2H+C2H3 +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE: ANALOGY WITH C2H4+CH3O2 !\COMMENT: IC4H9O2+C2H5OH<=>IC4H9O2H+PC2H4OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: IC4H9O2+C2H5OH<=>IC4H9O2H+SC2H4OH +4.2000000E+012 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: IC4H9O2+CH3CHO<=>IC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: IC4H9O2+C3H8<=>IC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: IC4H9O2+C3H8<=>IC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: IC4H9O2+C2H3CHO<=>IC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: IC4H9O2+C2H5CHO<=>IC4H9O2H+C2H5CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: IC4H9O2+C3H6<=>IC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM !=========================================================================================================== !\SUBSPECIES: \TC4H9O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ TC4H9O2H<=>TC4H9O+OH +5.9500000E+015 +0.0000000E+000 +4.2540000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ TC4H9O2+CH4<=>TC4H9O2H+CH3 +1.1300000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: TC4H9O2+C2H6<=>TC4H9O2H+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: TC4H9O2+C3H8<=>TC4H9O2H+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: TC4H9O2+C3H8<=>TC4H9O2H+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: TC4H9O2+CH3OH<=>TC4H9O2H+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: TC4H9O2+C2H5OH<=>TC4H9O2H+PC2H4OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: TC4H9O2+C2H5OH<=>TC4H9O2H+SC2H4OH +4.2000000E+012 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: TC4H9O2+CH3CHO<=>TC4H9O2H+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: TC4H9O2+C2H3CHO<=>TC4H9O2H+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: TC4H9O2+C2H5CHO<=>TC4H9O2H+C2H5CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: TC4H9O2+HO2<=>TC4H9O2H+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF:ESTIMATE? !\COMMENT: TC4H9O2+H2O2<=>TC4H9O2H+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: TC4H9O2+CH2O<=>TC4H9O2H+HCO +1.3000000E+011 +0.0000000E+000 +9.0000000E+003 !\AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: TC4H9O2+C2H4<=>TC4H9O2H+C2H3 +8.5900000E+000 +3.7540000E+000 +2.7132000E+004 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: TC4H9O2+H2<=>TC4H9O2H+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: TC4H9O2+C3H6<=>TC4H9O2H+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \IC4H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \IC4H8 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ IC4H8<=>IC4H7-I1+H +7.7100000E+069 -1.6090000E+001 +1.4000000E+005 ! 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 +1.4200000E+093 -2.2790000E+001 +1.3382500E+005 ! 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 / +1.0000000E-001 +1.2600000E+094 -2.2990000E+001 +1.3402400E+005 / PLOG / +1.0000000E+000 +6.7600000E+093 -2.2510000E+001 +1.3793300E+005 / PLOG / +3.5000000E+000 +3.1400000E+090 -2.1370000E+001 +1.3786600E+005 / PLOG / +1.0000000E+001 +9.2000000E+085 -1.9940000E+001 +1.3649800E+005 / PLOG / +3.5000000E+001 +6.0500000E+078 -1.7760000E+001 +1.3343700E+005 / PLOG / +1.0000000E+002 +4.8700000E+071 -1.5650000E+001 +1.2991900E+005 / IC4H8<=>IC4H7+H +4.6600000E+092 -2.2450000E+001 +1.2905900E+005 ! 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 / +1.0000000E-001 +7.5100000E+095 -2.3380000E+001 +1.2921400E+005 / PLOG / +1.0000000E+000 +3.5900000E+088 -2.0990000E+001 +1.2781300E+005 / PLOG / +3.5000000E+000 +2.9600000E+082 -1.9120000E+001 +1.2545600E+005 / PLOG / +1.0000000E+001 +2.1300000E+076 -1.7270000E+001 +1.2262900E+005 / PLOG / +3.5000000E+001 +1.1300000E+068 -1.4820000E+001 +1.1841600E+005 / PLOG / +1.0000000E+002 +4.7300000E+060 -1.2660000E+001 +1.1440400E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ IC4H8+OH<=>IC4H7+H2O +4.3950169E+004 +2.6784100E+000 -8.2710300E+002 !\AUTHOR: !\REF: !\COMMENT: IC4H8+OH<=>IC4H7-I1+H2O +1.0930095E+004 +2.8147700E+000 +1.1141999E+003 !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 +3.1200000E+013 +0.0000000E+000 +3.7450000E+004 !AUTHOR: !REF: YASUNAGA, PROC. COMBUST INST., 2009, 32, 453-460. INCREASED BY 40% AT 800-1000 K. IC4H8+O2<=>IC4H7-I1+HO2 +2.0000000E+013 +0.0000000E+000 +6.2270000E+004 !AUTHOR: !REF: C-J CHEN AND J. W. BOZZELLI J. PHYS. CHEM. A, 2000, 104, 9715-9732. IC4H8+H<=>IC4H7+H2 +7.2900000E+005 +2.4550000E+000 +4.3612000E+003 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 IC4H8+H<=>IC4H7-I1+H2 +8.6210000E+002 +3.2500000E+000 +1.2166980E+004 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 IC4H8+O<=>IC4H7+OH +1.0500000E+012 +7.0000000E-001 +5.8840000E+003 !AUTHOR: !REF: ANALOGY WITH C2H4 IC4H8+O<=>IC4H7-I1+OH +1.2000000E+011 +7.0000000E-001 +8.9591000E+003 !AUTHOR: !REF: ANALOGY WITH C2H4 IC4H8+HO2<=>IC4H7+H2O2 +2.9200000E-001 +4.1200000E+000 +1.2802000E+004 !AUTHOR: !REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) IC4H8+HO2<=>IC4H7-I1+H2O2 +9.7038941E+004 +2.5489200E+000 +2.4733172E+004 !AUTHOR: !REF: C3 NUIG CALCULATION J.MENDES IC4H8+CH3<=>IC4H7+CH4 +3.2000000E+012 +0.0000000E+000 +1.0000000E+004 !AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. IC4H8+CH3<=>IC4H7-I1+CH4 +2.0000000E+012 +0.0000000E+000 +1.5000000E+004 !AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. IC4H8+CH3O<=>IC4H7+CH3OH +1.6800000E+011 +0.0000000E+000 +2.6000000E+003 !AUTHOR: !REF: ANALOGY TO C3H6+CH3O IC4H8+C3H5-A<=>IC4H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 IC4H8+C3H5-S<=>IC4H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 IC4H8+C3H5-T<=>IC4H7+C3H6 +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 ! AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 IC4H8+CH3O2<=>IC4H7+CH3O2H +1.5400000E-001 +4.4030000E+000 +1.3547200E+004 !AUTHOR: !REF:ANALOGY TO C3H6+CH3O2 IC4H8+CH3CO3<=>IC4H7+CH3CO3H +1.5400000E-001 +4.4030000E+000 +1.3547200E+004 !AUTHOR: !REF:ANALOGY TO C3H6+CH3O2 IC4H8+O2CHO<=>IC4H7+HO2CHO +1.9280000E+004 +2.6000000E+000 +1.3910000E+004 !AUTHOR: !REF:ANALOGY WITH RH+RO2 --> R+RO2H IC4H9O2+IC4H8<=>IC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE TC4H9O2+IC4H8<=>TC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE PC4H9O2+IC4H8<=>PC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE SC4H9O2+IC4H8<=>SC4H9O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE IC3H7O2+IC4H8<=>IC3H7O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE NC3H7O2+IC4H8<=>NC3H7O2H+IC4H7 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !AUTHOR: !REF:WESTBROOK ESTIMATE IC4H7O+IC4H8<=>IC4H7OH+IC4H7 +2.7000000E+011 +0.0000000E+000 +4.0000000E+003 !AUTHOR: !REF:PITZ ESTIMATE IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH +7.9400000E+011 +0.0000000E+000 +2.0500000E+004 !AUTHOR: !REF:CURRAN ESTIMATE !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RA_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ IC4H7<=>IC4H7-I1 +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 !\AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: PLOG / +1.0000000E-001 +1.3000000E+055 -1.4530000E+001 +7.3800000E+004 / PLOG / +1.0000000E+000 +5.0000000E+051 -1.3020000E+001 +7.3300000E+004 / PLOG / +1.0000000E+001 +9.7000000E+048 -1.1730000E+001 +7.3700000E+004 / PLOG / +1.0000000E+002 +4.8600000E+044 -9.8400000E+000 +7.3400000E+004 / C3H4-A+CH3<=>IC4H7 +4.0209700E+004 +2.5000000E+000 +8.8475000E+003 !\AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ IC4H7+HO2<=>IC4H7O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / IC4H7+HO2<=>IC4H7OOH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 / PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 / PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 / PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 / PLOG / +1.0000000E+002 +1.4400000E+032 -6.0100000E+000 +6.0536000E+003 / IC4H7+HO2<=>IC3H5CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-002 +1.0900000E+000 +3.0100000E+000 -3.4211000E+003 / PLOG / +1.0000000E-001 +6.3500000E+001 +2.5000000E+000 -2.3414000E+003 / PLOG / +1.0000000E+000 +6.0500000E+005 +1.3900000E+000 +5.9510000E+002 / PLOG / +1.0000000E+001 +3.1000000E+005 +1.5900000E+000 +2.6776000E+003 / PLOG / +1.0000000E+002 +5.0700000E-005 +4.5900000E+000 +9.2750000E+002 / IC4H7OOH<=>IC3H5CHO+H2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-002 +1.9900000E+050 -1.2700000E+001 +5.3531900E+004 / PLOG / +1.0000000E-001 +4.7200000E+047 -1.1500000E+001 +5.4360900E+004 / PLOG / +1.0000000E+000 +1.5000000E+040 -8.8400000E+000 +5.3179200E+004 / PLOG / +1.0000000E+001 +2.5400000E+028 -5.0000000E+000 +4.9919400E+004 / PLOG / +1.0000000E+002 +1.4800000E+016 -1.1200000E+000 +4.5949300E+004 / IC4H7OOH<=>IC4H7O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 / PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 / PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 / PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 / PLOG / +1.0000000E+002 +1.2800000E+027 -3.6100000E+000 +4.6333100E+004 / IC4H7O<=>C3H5-T+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +7.2600000E+006 +1.8200000E-001 +1.7815500E+004 / PLOG / +1.0000000E-002 +6.9700000E+016 -2.5000000E+000 +2.0878700E+004 / PLOG / +1.0000000E-001 +6.6400000E+023 -4.2300000E+000 +2.3565000E+004 / PLOG / +1.0000000E+000 +1.0700000E+026 -4.5600000E+000 +2.4622900E+004 / PLOG / +1.0000000E+001 +6.5000000E+029 -5.3700000E+000 +2.6645000E+004 / PLOG / +1.0000000E+002 +4.6300000E+031 -5.5900000E+000 +2.8915300E+004 / PLOG / +1.0000000E+003 +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 / IC4H7O<=>IC3H5OCH2 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +3.1700000E+020 -4.1500000E+000 +1.2121300E+004 / PLOG / +1.0000000E-002 +4.7900000E+024 -5.0300000E+000 +1.4606100E+004 / PLOG / +1.0000000E-001 +1.9000000E+026 -5.1600000E+000 +1.6124400E+004 / PLOG / +1.0000000E+000 +1.5100000E+028 -5.4000000E+000 +1.8165400E+004 / PLOG / +1.0000000E+001 +2.4200000E+028 -5.1700000E+000 +1.9691200E+004 / PLOG / +1.0000000E+002 +5.5700000E+024 -3.8600000E+000 +1.9395200E+004 / PLOG / +1.0000000E+003 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 / IC4H7O<=>IC3H6CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +5.2500000E-049 +1.5500000E+001 -1.5639900E+004 / PLOG / +1.0000000E-002 +1.4600000E-088 +2.7600000E+001 -3.5995000E+004 / PLOG / +1.0000000E-001 +4.4400000E-022 +8.3800000E+000 -3.8190000E+003 / PLOG / +1.0000000E+000 +6.2300000E+012 -1.4400000E+000 +1.0829200E+004 / PLOG / +1.0000000E+001 +3.4800000E+042 -9.9100000E+000 +2.5297900E+004 / PLOG / +1.0000000E+002 +1.8800000E+038 -8.1600000E+000 +2.5974500E+004 / PLOG / +1.0000000E+003 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 / IC4H7O<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +3.0000000E+015 -2.3100000E+000 +1.4667900E+004 / PLOG / +1.0000000E-002 +1.5000000E+022 -3.9600000E+000 +1.8283000E+004 / PLOG / +1.0000000E-001 +1.9500000E+023 -3.9900000E+000 +1.9143300E+004 / PLOG / +1.0000000E+000 +1.1500000E+025 -4.2400000E+000 +2.0311200E+004 / PLOG / +1.0000000E+001 +1.7600000E+028 -4.8900000E+000 +2.2765200E+004 / PLOG / +1.0000000E+002 +1.4100000E+027 -4.2800000E+000 +2.3770600E+004 / PLOG / +1.0000000E+003 +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 / IC4H7O<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +6.6200000E+016 -2.8400000E+000 +1.3197000E+004 / PLOG / +1.0000000E-002 +1.2600000E+020 -3.5300000E+000 +1.5469200E+004 / PLOG / +1.0000000E-001 +2.1300000E+021 -3.6400000E+000 +1.6584500E+004 / PLOG / +1.0000000E+000 +1.0700000E+024 -4.1600000E+000 +1.8985000E+004 / PLOG / +1.0000000E+001 +8.4200000E+025 -4.4000000E+000 +2.2382600E+004 / PLOG / +1.0000000E+002 +1.8600000E+021 -2.7300000E+000 +2.3658800E+004 / PLOG / +1.0000000E+003 +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 / IC3H5OCH2<=>C3H5-T+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +3.3000000E+009 -6.3800000E-001 +1.9747800E+004 / PLOG / +1.0000000E-002 +3.3600000E+021 -3.9000000E+000 +2.3945200E+004 / PLOG / +1.0000000E-001 +2.9100000E+029 -5.9000000E+000 +2.7249700E+004 / PLOG / +1.0000000E+000 +1.8300000E+034 -6.9400000E+000 +3.0690400E+004 / PLOG / +1.0000000E+001 +9.7200000E+033 -6.5000000E+000 +3.3002500E+004 / PLOG / +1.0000000E+002 +2.6800000E+027 -4.2600000E+000 +3.3305600E+004 / PLOG / +1.0000000E+003 +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 / IC3H5OCH2<=>IC3H6CHO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +8.0100000E-092 +2.7800000E+001 -3.7321200E+004 / PLOG / +1.0000000E-002 +7.7800000E-011 +3.7000000E+000 -2.7669000E+003 / PLOG / +1.0000000E-001 +5.1100000E+015 -2.7600000E+000 +1.5937600E+004 / PLOG / +1.0000000E+000 +4.4800000E+025 -5.2000000E+000 +2.1532200E+004 / PLOG / +1.0000000E+001 +3.9700000E+034 -7.4100000E+000 +2.8116900E+004 / PLOG / +1.0000000E+002 +5.6200000E+022 -3.5600000E+000 +2.5806700E+004 / PLOG / +1.0000000E+003 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 / IC3H5OCH2<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +4.9300000E+024 -5.0500000E+000 +2.0108400E+004 / PLOG / +1.0000000E-002 +2.1400000E+028 -5.8000000E+000 +2.2219400E+004 / PLOG / +1.0000000E-001 +1.9300000E+032 -6.6400000E+000 +2.5108200E+004 / PLOG / +1.0000000E+000 +8.6000000E+034 -7.1100000E+000 +2.8209100E+004 / PLOG / +1.0000000E+001 +2.1700000E+034 -6.6400000E+000 +3.0647600E+004 / PLOG / +1.0000000E+002 +4.1700000E+028 -4.7100000E+000 +3.1231900E+004 / PLOG / +1.0000000E+003 +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 / IC3H5OCH2<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +8.2300000E+026 -5.8400000E+000 +1.9356900E+004 / PLOG / +1.0000000E-002 +1.3200000E+029 -6.2100000E+000 +2.1293600E+004 / PLOG / +1.0000000E-001 +3.4700000E+032 -6.9600000E+000 +2.4197300E+004 / PLOG / +1.0000000E+000 +1.4400000E+036 -7.7600000E+000 +2.8007800E+004 / PLOG / +1.0000000E+001 +9.7200000E+037 -8.0200000E+000 +3.2394600E+004 / PLOG / +1.0000000E+002 +2.4300000E+031 -5.8100000E+000 +3.4295800E+004 / PLOG / +1.0000000E+003 +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 / IC3H6CHO<=>C3H5-T+CH2O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +6.8900000E-069 +2.1500000E+001 +2.6380000E+003 / PLOG / +1.0000000E-002 +5.3400000E-033 +1.1100000E+001 +1.6749100E+004 / PLOG / +1.0000000E-001 +6.1100000E+026 -6.0100000E+000 +4.4116700E+004 / PLOG / +1.0000000E+000 +8.0400000E+035 -8.3100000E+000 +4.6919700E+004 / PLOG / +1.0000000E+001 +5.5200000E+040 -9.1900000E+000 +5.0508700E+004 / PLOG / +1.0000000E+002 +5.8500000E+035 -7.1800000E+000 +5.2038400E+004 / PLOG / +1.0000000E+003 +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 / IC3H6CHO<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +1.6100000E+010 -1.2400000E+000 +3.2371300E+004 / PLOG / +1.0000000E-002 +5.8400000E+015 -2.6100000E+000 +3.2878400E+004 / PLOG / +1.0000000E-001 +3.6400000E+023 -4.6000000E+000 +3.4275300E+004 / PLOG / +1.0000000E+000 +7.5800000E+031 -6.6300000E+000 +3.7895400E+004 / PLOG / +1.0000000E+001 +2.8600000E+032 -6.3000000E+000 +3.9990700E+004 / PLOG / +1.0000000E+002 +1.5700000E+023 -3.1400000E+000 +3.8011700E+004 / PLOG / +1.0000000E+003 +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 / IC3H6CHO<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +2.9000000E+032 -7.2400000E+000 +2.5687500E+004 / PLOG / +1.0000000E-002 +5.3000000E+033 -7.2800000E+000 +2.7100600E+004 / PLOG / +1.0000000E-001 +2.0000000E+035 -7.4100000E+000 +2.9027300E+004 / PLOG / +1.0000000E+000 +1.0100000E+034 -6.7000000E+000 +3.0018100E+004 / PLOG / +1.0000000E+001 +9.7600000E+027 -4.6300000E+000 +2.8923900E+004 / PLOG / +1.0000000E+002 +2.1100000E+019 -1.8500000E+000 +2.6239800E+004 / PLOG / +1.0000000E+003 +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 / C3H5-T+CH2O<=>IC3H5CHO+H +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +2.6000000E+004 +2.2600000E+000 +1.5103000E+003 / PLOG / +1.0000000E-002 +5.1300000E+004 +2.1700000E+000 +1.6755000E+003 / PLOG / +1.0000000E-001 +3.9900000E+005 +1.9100000E+000 +2.2183000E+003 / PLOG / +1.0000000E+000 +1.7500000E+007 +1.4500000E+000 +3.4280000E+003 / PLOG / +1.0000000E+001 +1.3500000E+009 +9.3300000E-001 +5.1730000E+003 / PLOG / +1.0000000E+002 +2.2400000E+011 +3.5700000E-001 +8.0013000E+003 / PLOG / +1.0000000E+003 +6.0100000E+005 +2.0900000E+000 +7.8956000E+003 / C3H5-T+CH2O<=>C3H6+HCO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 PLOG / +1.0000000E-003 +1.1100000E+007 +1.0900000E+000 +1.8072000E+003 / PLOG / +1.0000000E-002 +2.4700000E+007 +9.9300000E-001 +1.9949000E+003 / PLOG / +1.0000000E-001 +2.4700000E+008 +7.0400000E-001 +2.5962000E+003 / PLOG / +1.0000000E+000 +1.4200000E+010 +2.0900000E-001 +3.9342000E+003 / PLOG / +1.0000000E+001 +3.4500000E+013 -7.2600000E-001 +6.9443000E+003 / PLOG / +1.0000000E+002 +3.3100000E+014 -8.6600000E-001 +1.0965700E+004 / PLOG / +1.0000000E+003 +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_CH3O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ IC4H7+CH3O2<=>IC4H7O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: PLOG / +1.0000000E-002 +3.3300000E+012 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +1.6600000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +2.5950000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +9.7800000E+014 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +5.4700000E+003 +2.7400000E+000 +1.1444000E+003 / IC4H7+CH3O2<=>IC4H7OOCH3 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: PLOG / +1.0000000E-002 +1.9100000E+031 -7.2300000E+000 +1.3362000E+003 / PLOG / +1.0000000E-001 +6.3100000E+042 -1.0300000E+001 +5.5689000E+003 / PLOG / +1.0000000E+000 +1.0300000E+045 -1.0600000E+001 +7.8515000E+003 / PLOG / +1.0000000E+001 +2.7900000E+037 -7.9200000E+000 +6.4979000E+003 / PLOG / +1.0000000E+002 +3.4000000E+029 -5.2800000E+000 +4.5398000E+003 / IC4H7OOCH3<=>IC4H7O+CH3O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: PLOG / +1.0000000E-002 +1.4900000E+058 -1.3900000E+001 +5.4266900E+004 / PLOG / +1.0000000E-001 +1.8000000E+054 -1.2400000E+001 +5.4193800E+004 / PLOG / +1.0000000E+000 +3.3600000E+046 -9.8100000E+000 +5.2468500E+004 / PLOG / +1.0000000E+001 +2.3900000E+036 -6.5400000E+000 +4.9429000E+004 / PLOG / +1.0000000E+002 +2.5600000E+027 -3.6100000E+000 +4.6333100E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_IC4H7O2_PRODUCCTS \A \N \EA !___________________________________________________________________________________________________________ IC4H7O2+IC4H7<=>IC4H7O+IC4H7O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT: PLOG / +1.0000000E-002 +2.5500000E+012 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +1.2500000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +1.9400000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +7.3300000E+014 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +4.1000000E+003 +2.7400000E+000 +1.1444000E+003 / IC4H7O2+IC4H7<=>IC4H7OOIC4H7 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT: PLOG / +1.0000000E-002 +4.7800000E+030 -7.2300000E+000 +1.3362000E+003 / PLOG / +1.0000000E-001 +1.5800000E+042 -1.0300000E+001 +5.5689000E+003 / PLOG / +1.0000000E+000 +2.5800000E+044 -1.0600000E+001 +7.8515000E+003 / PLOG / +1.0000000E+001 +6.9800000E+036 -7.9200000E+000 +6.4979000E+003 / PLOG / +1.0000000E+002 +3.6000000E+031 -6.0100000E+000 +6.0536000E+003 / IC4H7OOIC4H7<=>IC4H7O+IC4H7O +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT: PLOG / +1.0000000E-002 +3.7300000E+057 -1.3900000E+001 +5.4266900E+004 / PLOG / +1.0000000E-001 +4.5000000E+053 -1.2400000E+001 +5.4193800E+004 / PLOG / +1.0000000E+000 +8.4000000E+045 -9.8100000E+000 +5.2468500E+004 / PLOG / +1.0000000E+001 +5.9800000E+035 -6.5400000E+000 +4.9429000E+004 / PLOG / +1.0000000E+002 +3.2000000E+026 -3.6100000E+000 +4.6333100E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_RO2 \A \N \EA !___________________________________________________________________________________________________________ IC4H7+NC3H7O2<=>IC4H7O+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC4H7+PC4H9O2<=>IC4H7O+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC4H7+SC4H9O2<=>IC4H7O+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC4H7+IC3H7O2<=>IC4H7O+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: IC4H7+TC4H9O2<=>IC4H7O+TC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA !___________________________________________________________________________________________________________ IC4H7+IC4H7<=>C3H4-A+AC5H10 +9.5500000E+040 -9.3000000E+000 +1.2470000E+004 !\AUTHOR: \REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4750-4761 !\COMMENT: PLOG / +1.0000000E+000 +4.1000000E+040 -9.3000000E+000 +1.2470000E+004 / PLOG / +4.0000000E+000 +3.4100000E+032 -6.8000000E+000 +9.1800000E+003 / PLOG / +1.0000000E+001 +1.2600000E+028 -5.5000000E+000 +7.4100000E+003 / IC4H7+IC4H7<=>H15DE25DM +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !AUTHOR: ! ANALOGY FROM PROPENE, DEVIDED BY 2.3 PLOG / +3.9000000E-002 +3.2700000E+064 -1.5935000E+001 +2.0230000E+004 / PLOG / +7.8000000E-002 +7.5000000E+059 -1.4490000E+001 +1.8600000E+004 / PLOG / +1.5600000E-001 +1.1400000E+055 -1.2995000E+001 +1.6700000E+004 / H15DE25DM+H<=>H15DE25DM-S+H2 +1.4200000E+006 +2.3151654E+000 +2.0759558E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+O2<=>H15DE25DM-S+HO2 +4.0000000E+014 +0.0000000E+000 +3.8890000E+004 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+O<=>H15DE25DM-S+OH +1.5924300E+011 +7.0000000E-001 +1.3000000E+001 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+OH<=>H15DE25DM-S+H2O +8.9500000E+004 +2.6369657E+000 -6.0000000E+000 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+HO2<=>H15DE25DM-S+H2O2 +1.0000000E+000 +3.8873669E+000 +9.3863572E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+CH3<=>H15DE25DM-S+CH4 +1.0000000E+000 +3.6490200E+000 +3.3740520E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+H<=>H15DE25DM-A+H2 +7.2900000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+O2<=>H15DE25DM-A+HO2 +1.8600000E+009 +1.3010000E+000 +4.0939000E+004 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+O<=>H15DE25DM-A+OH +1.0500000E+012 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+OH<=>H15DE25DM-A+H2O +2.5300000E+005 +2.4600000E+000 +7.2944000E+002 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+HO2<=>H15DE25DM-A+H2O2 +2.9200000E-001 +4.1200000E+000 +1.2802000E+004 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM+CH3<=>H15DE25DM-A+CH4 +4.4200000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING C3H5-T+B13DE2M<=>H15DE25DM-S +7.0700000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF:C ZHOU ESTIMATEDG C3H4-A+AC5H9-D<=>H15DE25DM-A +2.8400000E+004 +2.5000000E+000 +8.8475000E+003 !\AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY H15DE25DM-S+HO2<=>H15DE25DM-SO+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING IC3H5CHO+IC4H7<=>H15DE25DM-SO +2.5000000E+010 +0.0000000E+000 +6.3297400E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275 C3H5-T+IC4H7CHO<=>H15DE25DM-SO +2.5000000E+010 +0.0000000E+000 +1.5526420E+004 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275 IC4H7CHO+OH=>CH2CHO+C3H4-A+H2O +5.0640000E+007 +2.4600000E+000 +7.2944000E+002 !\AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING H15DE25DM-A+HO2<=>H15DE25DM-AO+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: THE SAME AS ALLYL+HO2 H15DE2M-T+CH2O<=>H15DE25DM-AO +2.5000000E+010 +0.0000000E+000 +4.7865800E+003 !\AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250 IC4H7+C3H4-A<=>H15DE2M-T +8.8000000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RS_R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ IC4H7-I1+H<=>C3H4-A+CH4 +3.3330000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: IC4H7-I1+H<=>C3H4-P+CH4 +3.3400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: IC4H7-I1+O<=>C3H6+HCO +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: IC4H7-I1+OH=>C3H6+HCO+H +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: IC4H7-I1+HO2=>C3H6+HCO+OH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: IC4H7-I1+HCO<=>IC4H8+CO +9.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: IC4H7-I1+CH3<=>C3H4-P+C2H6 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RS_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ IC4H7-I1+O2<=>CH3COCH3+HCO +3.1000000E+031 -5.9440000E+000 +5.7484000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: IC4H7-I1+O2<=>TC3H6CHO+O +5.3800000E+018 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: IC4H7-I1+O2<=>IC3H5CHO+OH +2.7000000E+019 -2.1400000E+000 +5.1429000E+003 !\AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RA_O2 \A \N \EA !___________________________________________________________________________________________________________ IC4H7+O2<=>IC4H7O2 +1.0900000E+010 +5.6725000E-001 +2.2900000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: HPL ONLY IC4H7+O<=>IC3H5CHO+H +6.0300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: HPL ONLY !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RAO2_ISOMERISATION \A \N \EA !___________________________________________________________________________________________________________ IC4H7O2<=>IC4H6OOH-I +1.4100000E+005 +1.8358600E+000 +1.9820000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: IC4H7O2<=>CCYCCOOC-T1 +1.1900000E+008 +8.0412000E-001 +2.8020000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: IC4H7O2<=>C2CYCOOC-I1 +1.0700000E+008 +8.9161000E-001 +2.9720000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RAO2_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ IC4H7O2<=>IC4H7O+O +1.8200000E+014 +0.0000000E+000 +6.0620000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: IC4H7O2<=>IC3H5CHO+OH +1.5200000E+009 +1.0252400E+000 +3.9460000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RAO2_ISOMERISATION_PRODUCTS_DECOMP \A \N \EA !___________________________________________________________________________________________________________ IC4H6OOH-I<=>CVCYCCOC+OH +6.8200000E+012 -3.4545000E-001 +4.2140000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: IC4H6OOH-I<=>C3H4-A+CH2O2H +1.1800000E+012 +9.1203000E-001 +5.1390000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: IC4H6OOH-I<=>IC3H5CHO+OH +2.4200000E+009 +8.7390000E-001 +5.4090000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: CCYCCOOC-T1<=>CCYC2OCO +4.5600000E+011 +9.2729000E-001 +1.7470000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: CCYCCOOC-T1<=>CCYCCOOC-I2 +3.5600000E+013 +0.0000000E+000 +3.8820000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: CCYCCOOC-I2<=>CHOIC3H6O +3.1900000E+014 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: C2CYCOOC-I1<=>IC3H5OOCH2 +4.4100000E+013 -2.2618000E-001 +1.8500000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: IC3H5OOCH2<=>CH3COCH2+CH2O +1.4100000E+010 +0.0000000E+000 +1.0000000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: CHOIC3H6O<=>CH3CHCHO+CH2O +4.3000000E+012 +0.0000000E+000 +9.7800000E+003 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: CCYC2OCO<=>CCYCCO-T1+CH2O +1.7400000E+013 +0.0000000E+000 +1.8150000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: C2CYCOOC-I1<=>CCYC2OCO +1.2100000E+013 +1.0180000E-001 +2.0320000E+004 !\AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RAO2_RAO2 \A \N \EA !___________________________________________________________________________________________________________ IC4H7O2+IC4H7O2=>IC4H7O+IC4H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: ALKANES ESTIMATED !\COMMENT: WHAT IS SOURCE OF RATE CONSTANT? ! IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2 IC4H7O2+IC4H8<=>IC4H7+IC4H7OOH +1.4600000E-001 +4.1200000E+000 +1.2802000E+004 !\AUTHOR: !\REF: !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ IC4H8+H<=>IC4H9 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG / +1.3000000E-003 +7.9900000E+081 -2.3161000E+001 +2.2239000E+004 / PLOG / +4.0000000E-002 +4.2400000E+068 -1.8427000E+001 +1.9665000E+004 / PLOG / +1.0000000E+000 +1.0400000E+049 -1.1500000E+001 +1.5359000E+004 / PLOG / +1.0000000E+001 +6.2000000E+041 -8.8920000E+000 +1.4637000E+004 / !PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ DUP IC4H8+H<=>IC4H9 +1.0000000E+000 +1.0000000E+000 +0.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG / +1.3000000E-003 +1.8500000E+026 -5.8300000E+000 +3.8658000E+003 / PLOG / +4.0000000E-002 +2.8200000E+030 -6.4900000E+000 +5.4708000E+003 / PLOG / +1.0000000E+000 +3.7800000E+028 -5.5700000E+000 +5.6251000E+003 / PLOG / +1.0000000E+001 +1.4600000E+025 -4.2800000E+000 +5.2478000E+003 / !REF: REFIT TO ONE PARAMETER TO AVOID PROBLEMS WITH NEGATIVE K PLOG / +1.0000000E+002 +4.2200000E+027 -4.3900000E+000 +9.3458000E+003 / DUP IC4H8+H<=>TC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG / +1.3000000E-003 +1.3500000E+044 -1.0680000E+001 +8.1964000E+003 / PLOG / +4.0000000E-002 +2.1100000E+057 -1.4230000E+001 +1.5147000E+004 / PLOG / +1.0000000E+000 +3.2600000E+061 -1.4940000E+001 +2.0161000E+004 / PLOG / +1.0000000E+001 +5.3000000E+056 -1.3120000E+001 +2.0667000E+004 / PLOG / +1.0000000E+002 +1.1100000E+050 -1.0800000E+001 +2.0202000E+004 / DUP IC4H8+H<=>TC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG / +1.3000000E-003 +2.1700000E+130 -3.2580000E+001 +1.3614000E+005 / PLOG / +4.0000000E-002 +2.2500000E+029 -5.8400000E+000 +4.2419000E+003 / PLOG / +1.0000000E+000 +1.0600000E+030 -5.6300000E+000 +5.6134000E+003 / PLOG / +1.0000000E+001 +6.1100000E+026 -4.4400000E+000 +5.1823000E+003 / PLOG / +1.0000000E+002 +2.7300000E+023 -3.2600000E+000 +4.5970000E+003 / DUP !DIVIDED BY 3 TO HAVE BETTER PREDICTION OF PROPENE IN FR IC4H8+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG / +1.3000000E-003 +5.1300000E+008 +1.3500000E+000 +2.5420000E+003 / PLOG / +4.0000000E-002 +2.6300000E+010 +8.7000000E-001 +3.5996000E+003 / PLOG / +1.0000000E+000 +8.9000000E+011 +4.7000000E-001 +5.4311000E+003 / PLOG / +1.0000000E+001 +3.0800000E+022 -2.6000000E+000 +1.2898000E+004 / PLOG / +1.0000000E+002 +4.4000000E+022 -2.4200000E+000 +1.6500000E+004 / DUP IC4H8+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 PLOG / +1.3000000E-003 +7.7000000E+002 +1.3500000E+000 +2.5420000E+003 / PLOG / +4.0000000E-002 +3.9400000E+004 +8.7000000E-001 +3.5996000E+003 / PLOG / +1.0000000E+000 +1.3400000E+006 +4.7000000E-001 +5.4311000E+003 / PLOG / +1.0000000E+001 +4.1300000E+004 +2.5200000E+000 +3.6791000E+003 / PLOG / +1.0000000E+002 +8.3700000E+002 +2.9100000E+000 +3.9809000E+003 / DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA !___________________________________________________________________________________________________________ IC4H8+HO2<=>TC4H9O2 +1.0400000E-001 +3.4500000E+000 +4.3380000E+003 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: IC4H8+HO2<=>IC4H8O2H-T +1.6400000E+004 +2.4300000E+000 +8.3000000E+003 !\AUTHOR: !\ REF: VILLANO, S, M.; CARSTENSEN, H-H.; DEAN, A. M. J. PHYS. CHEM. A., 2013, 117, 6458. !\COMMENT: IC4H8+HO2<=>TC4H8O2H-I +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: PLOG / +1.3000000E-002 +6.6700000E+014 -2.1400000E+000 +1.4188000E+004 / PLOG / +9.8690000E-001 +6.2500000E+006 +6.4000000E-001 +9.0730000E+003 / PLOG / +9.8690000E+000 +7.9600000E+006 +8.2000000E-001 +8.7710000E+003 / PLOG / +9.8690000E+001 +2.0500000E+013 -8.2000000E-001 +1.2919000E+004 / IC4H8+HO2<=>IC4H8O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: PLOG / +1.3000000E-002 +1.1800000E+004 +2.2900000E+000 +1.1321000E+004 / PLOG / +9.8690000E-001 +5.3000000E+004 +2.1000000E+000 +1.1797000E+004 / PLOG / +9.8690000E+000 +1.4700000E+009 +8.3000000E-001 +1.4808000E+004 / PLOG / +9.8690000E+001 +1.9600000E+017 -1.4500000E+000 +2.1195000E+004 / TC4H8O2H-I<=>IC4H8O+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: PLOG / +1.3000000E-002 +5.2300000E+017 -2.9700000E+000 +8.2150000E+003 / PLOG / +9.8690000E-001 +4.3900000E+022 -3.9000000E+000 +1.1424000E+004 / PLOG / +9.8690000E+000 +4.0000000E+025 -4.5000000E+000 +1.3952000E+004 / PLOG / +9.8690000E+001 +1.2100000E+027 -4.6600000E+000 +1.6324000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ IC4H8+O<=>IC3H7+HCO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: IC4H8+O=>CH2CO+CH3+CH3 +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: IC4H8+O=>IC3H6CO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ IC4H8+OH<=>IC4H7OH+H +2.2900000E+013 +7.0000000E-002 +1.0580000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 PLOG / +1.3000000E-003 +2.6700000E+013 +5.0000000E-002 +1.0611000E+004 / PLOG / +1.0000000E-002 +2.7500000E+013 +5.0000000E-002 +1.0623000E+004 / PLOG / +1.3000000E-002 +2.8700000E+013 +4.0000000E-002 +1.0634000E+004 / PLOG / +2.5000000E-002 +1.5900000E+014 -1.6000000E-001 +1.1125000E+004 / PLOG / +1.0000000E-001 +3.1000000E+014 -2.2000000E-001 +1.1407000E+004 / PLOG / +1.3150000E-001 +3.7800000E+014 -2.4000000E-001 +1.1458000E+004 / PLOG / +1.0000000E+000 +9.1500000E+007 +1.4200000E+000 +1.0087000E+004 / PLOG / +1.0000000E+001 +3.6600000E+005 +2.1400000E+000 +1.0410000E+004 / PLOG / +1.0000000E+002 +8.1900000E+002 +2.8400000E+000 +1.0481000E+004 / IC4H8+OH<=>SC3H5OH+CH3 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 PLOG / +1.3000000E-003 +5.1600000E+005 +1.6500000E+000 +1.2330000E+003 / PLOG / +1.0000000E-002 +7.2800000E+003 +2.1000000E+000 +1.1620000E+003 / PLOG / +1.3000000E-002 +8.1600000E+002 +2.4800000E+000 +1.1280000E+003 / PLOG / +2.5000000E-002 +1.1500000E+002 +2.8000000E+000 +1.1520000E+003 / PLOG / +1.0000000E-001 +5.6000000E+000 +3.2100000E+000 +1.2080000E+003 / PLOG / +1.3150000E-001 +3.0800000E+000 +3.2900000E+000 +1.2160000E+003 / PLOG / +1.0000000E+000 +4.5200000E+003 +2.5000000E+000 +3.2380000E+003 / PLOG / +1.0000000E+001 +9.6400000E+018 -1.7400000E+000 +1.3107000E+004 / PLOG / +1.0000000E+002 +1.3200000E-001 +3.7000000E+000 +3.6650000E+003 / IC4H8+OH<=>IC3H5OH+CH3 +1.2900000E+006 +1.6500000E+000 +1.2330000E+003 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 PLOG / +1.3000000E-003 +2.0600000E+006 +1.6500000E+000 +1.2330000E+003 / PLOG / +1.0000000E-002 +2.9100000E+004 +2.1000000E+000 +1.1620000E+003 / PLOG / +1.3000000E-002 +3.2600000E+003 +2.4800000E+000 +1.1280000E+003 / PLOG / +2.5000000E-002 +4.6100000E+002 +2.8000000E+000 +1.1520000E+003 / PLOG / +1.0000000E-001 +2.2400000E+001 +3.2100000E+000 +1.2080000E+003 / PLOG / +1.3150000E-001 +1.2300000E+001 +3.2900000E+000 +1.2160000E+003 / PLOG / +1.0000000E+000 +1.8100000E+004 +2.5000000E+000 +3.2380000E+003 / PLOG / +1.0000000E+001 +3.8600000E+019 -1.7400000E+000 +1.3107000E+004 / PLOG / +1.0000000E+002 +5.2800000E-001 +3.7000000E+000 +3.6650000E+003 / IC4H8+OH<=>SC4H7OH-I+H +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 PLOG / +1.3000000E-003 +2.8700000E+000 +2.9200000E+000 +6.2500000E+002 / PLOG / +1.0000000E-002 +4.8400000E-001 +2.9800000E+000 +7.0400000E+002 / PLOG / +1.3000000E-002 +3.1300000E-001 +3.0400000E+000 +7.2100000E+002 / PLOG / +2.5000000E-002 +9.3300000E-003 +3.6200000E+000 +6.7700000E+002 / PLOG / +1.0000000E-001 +4.6400000E-005 +4.4800000E+000 +6.8700000E+002 / PLOG / +1.3150000E-001 +2.7100000E-005 +4.5600000E+000 +7.0700000E+002 / PLOG / +1.0000000E+000 +7.6500000E-007 +5.0500000E+000 +8.7400000E+002 / PLOG / +1.0000000E+001 +2.6400000E+015 -8.0000000E-001 +1.2728000E+004 / PLOG / +1.0000000E+002 +4.8700000E-004 +4.3200000E+000 +4.0200000E+003 / IC4H8+OH<=>CH3COCH3+CH3 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 PLOG / +1.3000000E-003 +6.9300000E+005 +1.4900000E+000 -5.3600000E+002 / PLOG / +1.0000000E-002 +5.9400000E+003 +2.0100000E+000 -5.6000000E+002 / PLOG / +1.3000000E-002 +1.1000000E+003 +2.2200000E+000 -6.8000000E+002 / PLOG / +2.5000000E-002 +1.0700000E+002 +2.5000000E+000 -7.5900000E+002 / PLOG / +1.0000000E-001 +7.8300000E-001 +3.1000000E+000 -9.1900000E+002 / PLOG / +1.3150000E-001 +3.0700000E-001 +3.2200000E+000 -9.4600000E+002 / PLOG / +1.0000000E+000 +3.1600000E-004 +4.0500000E+000 -1.1440000E+003 / PLOG / +1.0000000E+001 +7.5900000E-006 +4.4900000E+000 -6.8000000E+002 / PLOG / +1.0000000E+002 +5.4500000E-005 +4.2200000E+000 +1.1410000E+003 / IC4H8+OH<=>IC4H8OH-IT +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 PLOG / +1.3000000E-003 +2.3000000E+078 -2.0700000E+001 +3.2402000E+004 / PLOG / +1.0000000E-002 +2.7400000E+077 -2.0000000E+001 +3.3874000E+004 / PLOG / +1.3000000E-002 +1.0700000E+076 -1.9580000E+001 +3.2874000E+004 / PLOG / +2.5000000E-002 +3.6800000E+073 -1.8790000E+001 +3.1361000E+004 / PLOG / +1.0000000E-001 +1.0400000E+068 -1.7010000E+001 +2.7909000E+004 / PLOG / +1.3150000E-001 +7.2300000E+066 -1.6640000E+001 +2.7162000E+004 / PLOG / +1.0000000E+000 +1.9500000E+059 -1.4170000E+001 +2.3079000E+004 / PLOG / +1.0000000E+001 +7.5800000E+053 -1.2230000E+001 +2.2976000E+004 / PLOG / +1.0000000E+002 +1.4300000E+048 -1.0230000E+001 +2.3772000E+004 / DUP IC4H8+OH<=>IC4H8OH-IT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 PLOG / +1.3000000E-003 +6.4100000E+059 -1.5840000E+001 +1.1594000E+004 / PLOG / +1.0000000E-002 +7.2800000E+059 -1.5510000E+001 +1.2898000E+004 / PLOG / +1.3000000E-002 +2.7900000E+059 -1.5340000E+001 +1.2913000E+004 / PLOG / +2.5000000E-002 +2.6500000E+058 -1.4930000E+001 +1.2936000E+004 / PLOG / +1.0000000E-001 +1.3500000E+056 -1.4040000E+001 +1.2945000E+004 / PLOG / +1.3150000E-001 +3.9800000E+055 -1.3850000E+001 +1.2887000E+004 / PLOG / +1.0000000E+000 +1.5500000E+050 -1.2040000E+001 +1.1493000E+004 / PLOG / +1.0000000E+001 +6.4100000E+041 -9.3500000E+000 +8.9210000E+003 / PLOG / +1.0000000E+002 +2.3000000E+032 -6.3100000E+000 +6.0880000E+003 / DUP IC4H8+OH<=>IC4H8OH-TI +5.1000000E+054 -2.0700000E+001 +3.2402000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 PLOG / +1.3000000E-003 +2.1400000E+059 -1.5840000E+001 +1.1594000E+004 / PLOG / +1.0000000E-002 +2.4300000E+059 -1.5510000E+001 +1.2898000E+004 / PLOG / +1.3000000E-002 +9.3000000E+058 -1.5340000E+001 +1.2913000E+004 / PLOG / +2.5000000E-002 +8.8300000E+057 -1.4930000E+001 +1.2936000E+004 / PLOG / +1.0000000E-001 +4.5000000E+055 -1.4040000E+001 +1.2945000E+004 / PLOG / +1.3150000E-001 +1.3300000E+055 -1.3850000E+001 +1.2887000E+004 / PLOG / +1.0000000E+000 +5.1800000E+049 -1.2040000E+001 +1.1493000E+004 / PLOG / +1.0000000E+001 +2.1400000E+041 -9.3500000E+000 +8.9210000E+003 / PLOG / +1.0000000E+002 +7.6500000E+031 -6.3100000E+000 +6.0880000E+003 / DUP IC4H8+OH<=>IC4H8OH-TI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 PLOG / +1.3000000E-003 +7.6800000E+077 -2.0700000E+001 +3.2402000E+004 / PLOG / +1.0000000E-002 +9.1300000E+076 -2.0000000E+001 +3.3874000E+004 / PLOG / +1.3000000E-002 +3.5500000E+075 -1.9580000E+001 +3.2874000E+004 / PLOG / +2.5000000E-002 +1.2300000E+073 -1.8790000E+001 +3.1361000E+004 / PLOG / +1.0000000E-001 +3.4500000E+067 -1.7010000E+001 +2.7909000E+004 / PLOG / +1.3150000E-001 +2.4100000E+066 -1.6640000E+001 +2.7162000E+004 / PLOG / +1.0000000E+000 +6.5000000E+058 -1.4170000E+001 +2.3079000E+004 / PLOG / +1.0000000E+001 +2.5300000E+053 -1.2230000E+001 +2.2976000E+004 / PLOG / +1.0000000E+002 +4.7800000E+047 -1.0230000E+001 +2.3772000E+004 / DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ROH_O2 \A \N \EA !___________________________________________________________________________________________________________ IC4H8OH-IT+O2<=>TQJC4H8OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.0500000E+114 -3.3810000E+001 +2.4741000E+004 / PLOG / +1.0000000E-002 +2.1300000E+114 -3.3440000E+001 +2.6448000E+004 / PLOG / +1.0000000E-001 +1.6200000E+110 -3.1750000E+001 +2.6612000E+004 / PLOG / +1.0000000E+000 +6.0000000E+101 -2.8790000E+001 +2.5197000E+004 / PLOG / +1.0000000E+001 +5.3600000E+089 -2.4760000E+001 +2.2402000E+004 / PLOG / +4.0000000E+001 +1.5500000E+081 -2.1950000E+001 +2.0197000E+004 / PLOG / +1.0000000E+002 +1.5100000E+075 -2.0000000E+001 +1.8578000E+004 / PLOG / +2.0000000E+002 +3.1600000E+070 -1.8480000E+001 +1.7287000E+004 / IC4H8OH-IT+O2<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.2100000E+026 -5.0900000E+000 +5.7550000E+003 / PLOG / +1.0000000E-002 +1.4100000E+031 -6.5500000E+000 +8.7810000E+003 / PLOG / +1.0000000E-001 +5.0800000E+034 -7.5300000E+000 +1.1702000E+004 / PLOG / +1.0000000E+000 +1.6700000E+034 -7.2700000E+000 +1.3418000E+004 / PLOG / +1.0000000E+001 +2.8200000E+028 -5.4100000E+000 +1.3318000E+004 / PLOG / +4.0000000E+001 +2.5000000E+022 -3.5200000E+000 +1.2314000E+004 / PLOG / +1.0000000E+002 +2.8200000E+017 -1.9900000E+000 +1.1286000E+004 / PLOG / +2.0000000E+002 +1.9300000E+013 -7.1000000E-001 +1.0340000E+004 / DUP IC4H8OH-IT+O2<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +2.4500000E+021 -4.1900000E+000 +6.8370000E+003 / PLOG / +1.0000000E-002 +1.4000000E+030 -6.7500000E+000 +1.1554000E+004 / PLOG / +1.0000000E-001 +9.1100000E+039 -9.5600000E+000 +1.7834000E+004 / PLOG / +1.0000000E+000 +5.1600000E+042 -1.0170000E+001 +2.2412000E+004 / PLOG / +1.0000000E+001 +6.0700000E+032 -6.9400000E+000 +2.2738000E+004 / PLOG / +4.0000000E+001 +3.8800000E+020 -3.1400000E+000 +2.0677000E+004 / PLOG / +1.0000000E+002 +3.3200000E+010 -3.0000000E-002 +1.8552000E+004 / PLOG / +2.0000000E+002 +1.2200000E+002 +2.5700000E+000 +1.6623000E+004 / DUP IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.2600000E+025 -4.6900000E+000 +5.7550000E+003 / PLOG / +1.0000000E-002 +1.4400000E+030 -6.1500000E+000 +8.7850000E+003 / PLOG / +1.0000000E-001 +4.7800000E+033 -7.1100000E+000 +1.1695000E+004 / PLOG / +1.0000000E+000 +1.4000000E+033 -6.8400000E+000 +1.3395000E+004 / PLOG / +1.0000000E+001 +2.1200000E+027 -4.9600000E+000 +1.3277000E+004 / PLOG / +4.0000000E+001 +1.7800000E+021 -3.0700000E+000 +1.2265000E+004 / PLOG / +1.0000000E+002 +1.9700000E+016 -1.5300000E+000 +1.1234000E+004 / PLOG / +2.0000000E+002 +1.3200000E+012 -2.5000000E-001 +1.0285000E+004 / DUP IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +3.2200000E+023 -4.6900000E+000 +5.3410000E+003 / PLOG / +1.0000000E-002 +4.8000000E+028 -6.1800000E+000 +8.4610000E+003 / PLOG / +1.0000000E-001 +1.7100000E+032 -7.1600000E+000 +1.1410000E+004 / PLOG / +1.0000000E+000 +1.5300000E+032 -7.0200000E+000 +1.3378000E+004 / PLOG / +1.0000000E+001 +5.5500000E+029 -6.1400000E+000 +1.5100000E+004 / PLOG / +4.0000000E+001 +1.7200000E+026 -4.9700000E+000 +1.5849000E+004 / PLOG / +1.0000000E+002 +4.4600000E+021 -3.5100000E+000 +1.5644000E+004 / PLOG / +2.0000000E+002 +5.0600000E+016 -1.9600000E+000 +1.4979000E+004 / DUP IC4H8OH-IT+O2<=>TQC4H8OI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +6.3600000E+104 -3.3740000E+001 +2.2390000E+004 / PLOG / +1.0000000E-002 +7.9600000E+103 -3.3010000E+001 +2.2966000E+004 / PLOG / +1.0000000E-001 +6.9900000E+096 -3.0480000E+001 +2.0584000E+004 / PLOG / +1.0000000E+000 +1.0400000E+088 -2.7470000E+001 +1.6629000E+004 / PLOG / +1.0000000E+001 +3.1300000E+096 -2.9620000E+001 +2.0346000E+004 / PLOG / +4.0000000E+001 +2.7900000E+105 -3.2040000E+001 +2.4971000E+004 / PLOG / +1.0000000E+002 +4.6400000E+109 -3.3120000E+001 +2.7657000E+004 / PLOG / +2.0000000E+002 +2.0600000E+111 -3.3480000E+001 +2.9197000E+004 / IC4H8OH-IT+O2=>CH3COCH3+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +3.0300000E+037 -8.3500000E+000 +6.9400000E+003 / PLOG / +1.0000000E-002 +1.0700000E+042 -9.6400000E+000 +9.9650000E+003 / PLOG / +1.0000000E-001 +9.2200000E+043 -1.0120000E+001 +1.2427000E+004 / PLOG / +1.0000000E+000 +1.1400000E+042 -9.4200000E+000 +1.3806000E+004 / PLOG / +1.0000000E+001 +1.8000000E+038 -8.1300000E+000 +1.5131000E+004 / PLOG / +4.0000000E+001 +1.6100000E+034 -6.8000000E+000 +1.5691000E+004 / PLOG / +1.0000000E+002 +7.0000000E+029 -5.4100000E+000 +1.5552000E+004 / PLOG / +2.0000000E+002 +3.7400000E+025 -4.0600000E+000 +1.5118000E+004 / IC4H8OH-IT+O2<=>QC4H7OHP +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.1800000E+118 -3.7600000E+001 +2.6229000E+004 / PLOG / +1.0000000E-002 +1.9100000E+131 -4.0730000E+001 +3.4079000E+004 / PLOG / +1.0000000E-001 +5.8100000E+138 -4.2170000E+001 +4.0750000E+004 / PLOG / +1.0000000E+000 +5.0500000E+134 -4.0190000E+001 +4.3580000E+004 / PLOG / +1.0000000E+001 +2.0700000E+117 -3.4260000E+001 +4.1516000E+004 / PLOG / +4.0000000E+001 +1.7100000E+101 -2.9040000E+001 +3.8094000E+004 / PLOG / +1.0000000E+002 +1.2500000E+089 -2.5150000E+001 +3.5203000E+004 / PLOG / +2.0000000E+002 +2.9800000E+079 -2.2090000E+001 +3.2802000E+004 / IC4H8OH-IT+O2<=>CCY(CCO)COH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +2.1100000E+018 -2.8700000E+000 +6.8700000E+003 / PLOG / +1.0000000E-002 +3.0200000E+027 -5.5400000E+000 +1.1842000E+004 / PLOG / +1.0000000E-001 +1.3600000E+037 -8.2900000E+000 +1.8165000E+004 / PLOG / +1.0000000E+000 +1.2100000E+039 -8.6600000E+000 +2.2517000E+004 / PLOG / +1.0000000E+001 +1.5300000E+028 -5.1300000E+000 +2.2530000E+004 / PLOG / +4.0000000E+001 +2.7200000E+015 -1.1600000E+000 +2.0283000E+004 / PLOG / +1.0000000E+002 +1.0600000E+005 +2.0600000E+000 +1.8044000E+004 / PLOG / +2.0000000E+002 +2.3000000E-004 +4.7300000E+000 +1.6037000E+004 / IC4H8OH-IT+O2<=>TQC4H7OHI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.7600000E+053 -1.9870000E+001 +9.0190000E+003 / PLOG / +1.0000000E-002 +4.6800000E+067 -2.3920000E+001 +1.1892000E+004 / PLOG / +1.0000000E-001 +2.0700000E+091 -3.0580000E+001 +1.7347000E+004 / PLOG / +1.0000000E+000 +2.8400000E+100 -3.2400000E+001 +2.0041000E+004 / PLOG / +1.0000000E+001 +1.1600000E+115 -3.5810000E+001 +2.7656000E+004 / PLOG / +4.0000000E+001 +4.8700000E+123 -3.7830000E+001 +3.3314000E+004 / PLOG / +1.0000000E+002 +7.9500000E+124 -3.7820000E+001 +3.5683000E+004 / PLOG / +2.0000000E+002 +4.5800000E+122 -3.6860000E+001 +3.6374000E+004 / IC4H8OH-IT+O2<=>C2CY(COC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.4200000E+032 -6.9500000E+000 +6.2100000E+003 / PLOG / +1.0000000E-002 +5.1900000E+036 -8.2400000E+000 +9.2330000E+003 / PLOG / +1.0000000E-001 +5.7700000E+038 -8.7600000E+000 +1.1715000E+004 / PLOG / +1.0000000E+000 +2.8600000E+036 -7.9500000E+000 +1.2823000E+004 / PLOG / +1.0000000E+001 +1.3700000E+032 -6.5100000E+000 +1.3646000E+004 / PLOG / +4.0000000E+001 +2.1500000E+029 -5.5600000E+000 +1.4541000E+004 / PLOG / +1.0000000E+002 +1.2000000E+026 -4.5100000E+000 +1.4778000E+004 / PLOG / +2.0000000E+002 +3.3100000E+022 -3.3700000E+000 +1.4606000E+004 / TQJC4H8OH<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +9.7300000E+065 -1.8500000E+001 +4.2975000E+004 / PLOG / +1.0000000E-002 +1.0400000E+064 -1.7250000E+001 +4.4419000E+004 / PLOG / +1.0000000E-001 +7.9000000E+059 -1.5590000E+001 +4.4504000E+004 / PLOG / +1.0000000E+000 +9.3500000E+053 -1.3490000E+001 +4.3566000E+004 / PLOG / +1.0000000E+001 +4.1300000E+044 -1.0390000E+001 +4.1279000E+004 / PLOG / +4.0000000E+001 +6.5700000E+038 -8.4900000E+000 +3.9745000E+004 / PLOG / +1.0000000E+002 +8.3200000E+034 -7.2300000E+000 +3.8675000E+004 / PLOG / +2.0000000E+002 +9.4600000E+031 -6.2800000E+000 +3.7849000E+004 / DUP TQJC4H8OH<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +5.2700000E+064 -1.8000000E+001 +4.2872000E+004 / PLOG / +1.0000000E-002 +4.8200000E+062 -1.6740000E+001 +4.4284000E+004 / PLOG / +1.0000000E-001 +3.4200000E+058 -1.5070000E+001 +4.4348000E+004 / PLOG / +1.0000000E+000 +4.0500000E+052 -1.2970000E+001 +4.3402000E+004 / PLOG / +1.0000000E+001 +1.9300000E+043 -9.8800000E+000 +4.1120000E+004 / PLOG / +4.0000000E+001 +3.2800000E+037 -7.9900000E+000 +3.9593000E+004 / PLOG / +1.0000000E+002 +4.3500000E+033 -6.7400000E+000 +3.8527000E+004 / PLOG / +2.0000000E+002 +5.1300000E+030 -5.7900000E+000 +3.7706000E+004 / DUP TQJC4H8OH<=>TQC4H8OI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +3.7800000E+050 -1.2910000E+001 +3.1539000E+004 / PLOG / +1.0000000E-002 +1.4200000E+045 -1.0940000E+001 +3.0864000E+004 / PLOG / +1.0000000E-001 +1.5000000E+040 -9.2100000E+000 +2.9932000E+004 / PLOG / +1.0000000E+000 +3.1200000E+035 -7.6400000E+000 +2.8864000E+004 / PLOG / +1.0000000E+001 +2.7300000E+029 -5.6700000E+000 +2.7243000E+004 / PLOG / +4.0000000E+001 +8.8800000E+025 -4.5400000E+000 +2.6272000E+004 / PLOG / +1.0000000E+002 +4.6000000E+023 -3.8000000E+000 +2.5622000E+004 / PLOG / +2.0000000E+002 +9.0800000E+021 -3.2500000E+000 +2.5131000E+004 / TQJC4H8OH<=>QC4H7OHP +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +9.1600000E+062 -1.8020000E+001 +4.5297000E+004 / PLOG / +1.0000000E-002 +2.5600000E+062 -1.7100000E+001 +4.7393000E+004 / PLOG / +1.0000000E-001 +1.2500000E+059 -1.5610000E+001 +4.7984000E+004 / PLOG / +1.0000000E+000 +1.9700000E+053 -1.3490000E+001 +4.7281000E+004 / PLOG / +1.0000000E+001 +1.9100000E+043 -1.0150000E+001 +4.4926000E+004 / PLOG / +4.0000000E+001 +7.6800000E+036 -8.0500000E+000 +4.3267000E+004 / PLOG / +1.0000000E+002 +3.4900000E+032 -6.6400000E+000 +4.2089000E+004 / PLOG / +2.0000000E+002 +1.7700000E+029 -5.5700000E+000 +4.1173000E+004 / TQJC4H8OH<=>TQC4H7OHI +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +9.5700000E+058 -1.5990000E+001 +3.8293000E+004 / PLOG / +1.0000000E-002 +7.2700000E+054 -1.4250000E+001 +3.8593000E+004 / PLOG / +1.0000000E-001 +8.3000000E+049 -1.2440000E+001 +3.8031000E+004 / PLOG / +1.0000000E+000 +1.9000000E+044 -1.0510000E+001 +3.6905000E+004 / PLOG / +1.0000000E+001 +2.1800000E+036 -7.9000000E+000 +3.4865000E+004 / PLOG / +4.0000000E+001 +4.1000000E+031 -6.3600000E+000 +3.3581000E+004 / PLOG / +1.0000000E+002 +3.0000000E+028 -5.3500000E+000 +3.2704000E+004 / PLOG / +2.0000000E+002 +1.3400000E+026 -4.5900000E+000 +3.2035000E+004 / TQC4H8OI=>CH3COCH3+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +8.0900000E+038 -9.9100000E+000 +1.9096000E+004 / PLOG / +1.0000000E-002 +9.0900000E+039 -9.9300000E+000 +1.9135000E+004 / PLOG / +1.0000000E-001 +1.8900000E+041 -1.0020000E+001 +1.9407000E+004 / PLOG / +1.0000000E+000 +7.4700000E+023 -4.1000000E+000 +1.4658000E+004 / PLOG / +1.0000000E+001 +2.9500000E+033 -6.7500000E+000 +1.8685000E+004 / PLOG / +4.0000000E+001 +4.2400000E+036 -7.5600000E+000 +2.0307000E+004 / PLOG / +1.0000000E+002 +7.8300000E+036 -7.5400000E+000 +2.0747000E+004 / PLOG / +2.0000000E+002 +7.6300000E+035 -7.1700000E+000 +2.0641000E+004 / QC4H7OHP<=>IC4H7OH+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +3.2900000E+057 -1.5640000E+001 +2.8576000E+004 / PLOG / +1.0000000E-002 +9.6500000E+058 -1.5750000E+001 +2.9927000E+004 / PLOG / +1.0000000E-001 +2.1900000E+050 -1.2660000E+001 +2.8547000E+004 / PLOG / +1.0000000E+000 +1.6700000E+049 -1.2050000E+001 +2.9204000E+004 / PLOG / +1.0000000E+001 +7.0800000E+040 -9.2600000E+000 +2.7188000E+004 / PLOG / +4.0000000E+001 +1.3200000E+030 -5.8200000E+000 +2.4071000E+004 / PLOG / +1.0000000E+002 +1.1500000E+030 -5.8000000E+000 +2.4053000E+004 / PLOG / +2.0000000E+002 +1.1200000E+030 -5.8000000E+000 +2.4050000E+004 / QC4H7OHP<=>CCY(CCO)COH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.1100000E+051 -1.2970000E+001 +2.8497000E+004 / PLOG / +1.0000000E-002 +5.5800000E+051 -1.2870000E+001 +2.9529000E+004 / PLOG / +1.0000000E-001 +3.0300000E+044 -1.0280000E+001 +2.8326000E+004 / PLOG / +1.0000000E+000 +1.4200000E+044 -9.9800000E+000 +2.8986000E+004 / PLOG / +1.0000000E+001 +9.6900000E+037 -7.9300000E+000 +2.7491000E+004 / PLOG / +4.0000000E+001 +5.9000000E+029 -5.3000000E+000 +2.5095000E+004 / PLOG / +1.0000000E+002 +5.2700000E+029 -5.2900000E+000 +2.5081000E+004 / PLOG / +2.0000000E+002 +5.1500000E+029 -5.2800000E+000 +2.5078000E+004 / TQC4H7OHI<=>C2CY(COC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.1000000E+031 -7.2100000E+000 +1.4640000E+004 / PLOG / +1.0000000E-002 +1.3700000E+032 -7.2400000E+000 +1.4716000E+004 / PLOG / +1.0000000E-001 +3.3400000E+033 -7.3500000E+000 +1.5127000E+004 / PLOG / +1.0000000E+000 +1.8600000E+023 -3.6800000E+000 +1.2864000E+004 / PLOG / +1.0000000E+001 +9.8800000E+031 -6.2300000E+000 +1.6040000E+004 / PLOG / +4.0000000E+001 +1.2500000E+034 -6.7800000E+000 +1.7056000E+004 / PLOG / +1.0000000E+002 +7.7300000E+033 -6.6700000E+000 +1.7176000E+004 / PLOG / +2.0000000E+002 +2.1300000E+033 -6.4500000E+000 +1.7170000E+004 / TQC4H7OHI<=>SC4H7OH-I+HO2 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +6.0100000E+027 -7.2700000E+000 +1.4658000E+004 / PLOG / +1.0000000E-002 +7.7800000E+028 -7.3000000E+000 +1.4733000E+004 / PLOG / +1.0000000E-001 +3.2700000E+030 -7.4800000E+000 +1.5191000E+004 / PLOG / +1.0000000E+000 +2.8100000E+017 -2.8200000E+000 +1.2336000E+004 / PLOG / +1.0000000E+001 +1.9200000E+026 -5.2200000E+000 +1.6146000E+004 / PLOG / +4.0000000E+001 +7.6100000E+027 -5.4900000E+000 +1.7483000E+004 / PLOG / +1.0000000E+002 +1.9100000E+026 -4.8600000E+000 +1.7429000E+004 / PLOG / +2.0000000E+002 +2.9400000E+024 -4.1800000E+000 +1.7285000E+004 / IC4H8OH-TI+O2<=>IQJC4H8OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +3.3400000E+111 -3.2670000E+001 +2.5143000E+004 / PLOG / +1.0000000E-002 +4.8400000E+107 -3.1050000E+001 +2.5460000E+004 / PLOG / +1.0000000E-001 +2.4100000E+100 -2.8420000E+001 +2.4474000E+004 / PLOG / +1.0000000E+000 +4.5500000E+089 -2.4780000E+001 +2.2176000E+004 / PLOG / +1.0000000E+001 +1.1400000E+076 -2.0310000E+001 +1.8721000E+004 / PLOG / +4.0000000E+001 +9.2500000E+066 -1.7350000E+001 +1.6238000E+004 / PLOG / +1.0000000E+002 +6.2000000E+060 -1.5360000E+001 +1.4499000E+004 / PLOG / +2.0000000E+002 +1.3000000E+056 -1.3860000E+001 +1.3159000E+004 / IC4H8OH-TI+O2<=>IC3H6OHCHO+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.5900000E+015 -1.6300000E+000 +8.9470000E+003 / PLOG / +1.0000000E-002 +5.0700000E+020 -3.2400000E+000 +1.1938000E+004 / PLOG / +1.0000000E-001 +5.0000000E+025 -4.6600000E+000 +1.5251000E+004 / PLOG / +1.0000000E+000 +3.1800000E+026 -4.7900000E+000 +1.7388000E+004 / PLOG / +1.0000000E+001 +6.0000000E+020 -2.9500000E+000 +1.7297000E+004 / PLOG / +4.0000000E+001 +1.7000000E+014 -9.1000000E-001 +1.6099000E+004 / PLOG / +1.0000000E+002 +7.9100000E+008 +7.3000000E-001 +1.4913000E+004 / PLOG / +2.0000000E+002 +3.0300000E+004 +2.0800000E+000 +1.3854000E+004 / IC4H8OH-TI+O2<=>IQC4H8OT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.1200000E+102 -3.2400000E+001 +2.3496000E+004 / PLOG / +1.0000000E-002 +4.2300000E+095 -3.0040000E+001 +2.2067000E+004 / PLOG / +1.0000000E-001 +3.4500000E+083 -2.6080000E+001 +1.7114000E+004 / PLOG / +1.0000000E+000 +8.1600000E+082 -2.5610000E+001 +1.6198000E+004 / PLOG / +1.0000000E+001 +1.0400000E+097 -2.9540000E+001 +2.2648000E+004 / PLOG / +4.0000000E+001 +7.2500000E+103 -3.1420000E+001 +2.6487000E+004 / PLOG / +1.0000000E+002 +2.4800000E+106 -3.2060000E+001 +2.8397000E+004 / PLOG / +2.0000000E+002 +1.3900000E+107 -3.2200000E+001 +2.9446000E+004 / IC4H8OH-TI+O2=>CH3COCH3+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +4.3900000E+048 -1.1880000E+001 +1.1603000E+004 / PLOG / +1.0000000E-002 +9.8200000E+050 -1.2490000E+001 +1.4143000E+004 / PLOG / +1.0000000E-001 +3.4300000E+049 -1.1940000E+001 +1.5561000E+004 / PLOG / +1.0000000E+000 +2.4300000E+045 -1.0560000E+001 +1.6415000E+004 / PLOG / +1.0000000E+001 +4.9800000E+039 -8.6800000E+000 +1.7473000E+004 / PLOG / +4.0000000E+001 +7.9900000E+033 -6.8300000E+000 +1.7502000E+004 / PLOG / +1.0000000E+002 +1.0200000E+029 -5.2800000E+000 +1.7165000E+004 / PLOG / +2.0000000E+002 +7.1800000E+024 -3.9900000E+000 +1.6747000E+004 / IC4H8OH-TI+O2<=>CH3+C3KET21 +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +2.9100000E+040 -9.2300000E+000 +1.0830000E+004 / PLOG / +1.0000000E-002 +9.6600000E+043 -1.0200000E+001 +1.3698000E+004 / PLOG / +1.0000000E-001 +1.3400000E+044 -1.0130000E+001 +1.5661000E+004 / PLOG / +1.0000000E+000 +2.5700000E+041 -9.1800000E+000 +1.7047000E+004 / PLOG / +1.0000000E+001 +1.8200000E+036 -7.4600000E+000 +1.8330000E+004 / PLOG / +4.0000000E+001 +8.8200000E+029 -5.4400000E+000 +1.8205000E+004 / PLOG / +1.0000000E+002 +1.7400000E+024 -3.6500000E+000 +1.7600000E+004 / PLOG / +2.0000000E+002 +2.1600000E+019 -2.1200000E+000 +1.6925000E+004 / IC4H8OH-TI+O2<=>IQC4H7OHT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.0300000E+115 -3.5130000E+001 +2.5407000E+004 / PLOG / +1.0000000E-002 +1.1000000E+129 -3.8890000E+001 +3.2891000E+004 / PLOG / +1.0000000E-001 +5.1500000E+135 -4.0380000E+001 +3.8573000E+004 / PLOG / +1.0000000E+000 +7.2700000E+129 -3.8130000E+001 +3.9933000E+004 / PLOG / +1.0000000E+001 +4.5000000E+112 -3.2490000E+001 +3.7045000E+004 / PLOG / +4.0000000E+001 +7.7200000E+097 -2.7790000E+001 +3.3612000E+004 / PLOG / +1.0000000E+002 +5.1700000E+086 -2.4260000E+001 +3.0799000E+004 / PLOG / +2.0000000E+002 +4.7000000E+077 -2.1410000E+001 +2.8440000E+004 / IC4H8OH-TI+O2=>IC3H5OH+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +5.1000000E+024 -4.3100000E+000 +1.3009000E+004 / PLOG / +1.0000000E-002 +6.9100000E+033 -6.9700000E+000 +1.7935000E+004 / PLOG / +1.0000000E-001 +1.7400000E+041 -9.0300000E+000 +2.3613000E+004 / PLOG / +1.0000000E+000 +2.2600000E+036 -7.3200000E+000 +2.5633000E+004 / PLOG / +1.0000000E+001 +3.1500000E+017 -1.4000000E+000 +2.2782000E+004 / PLOG / +4.0000000E+001 +9.3500000E+000 +3.7100000E+000 +1.9114000E+004 / PLOG / +1.0000000E+002 +5.5900000E-012 +7.4600000E+000 +1.6156000E+004 / PLOG / +2.0000000E+002 +1.2700000E-021 +1.0410000E+001 +1.3733000E+004 / IC4H8OH-TI+O2<=>CCY(CCOC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +3.0600000E+033 -7.2400000E+000 +1.1476000E+004 / PLOG / +1.0000000E-002 +6.5600000E+042 -9.9200000E+000 +1.7197000E+004 / PLOG / +1.0000000E-001 +8.2400000E+046 -1.0950000E+001 +2.2090000E+004 / PLOG / +1.0000000E+000 +4.4800000E+038 -8.2200000E+000 +2.3019000E+004 / PLOG / +1.0000000E+001 +1.0100000E+018 -1.7700000E+000 +1.9496000E+004 / PLOG / +4.0000000E+001 +1.1600000E+001 +3.4400000E+000 +1.5637000E+004 / PLOG / +1.0000000E+002 +4.8500000E-012 +7.2300000E+000 +1.2599000E+004 / PLOG / +2.0000000E+002 +8.6400000E-022 +1.0210000E+001 +1.0126000E+004 / ! IQJC4H8OH<=>IC3H6OHCHO+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +3.5800000E+071 -2.0620000E+001 +5.2656000E+004 / PLOG / +1.0000000E-002 +9.6700000E+071 -2.0080000E+001 +5.4935000E+004 / PLOG / +1.0000000E-001 +3.3900000E+067 -1.8180000E+001 +5.5330000E+004 / PLOG / +1.0000000E+000 +7.2600000E+058 -1.5090000E+001 +5.4016000E+004 / PLOG / +1.0000000E+001 +4.5700000E+046 -1.1010000E+001 +5.1172000E+004 / PLOG / +4.0000000E+001 +4.3100000E+038 -8.3800000E+000 +4.9054000E+004 / PLOG / +1.0000000E+002 +2.1200000E+033 -6.6600000E+000 +4.7587000E+004 / PLOG / +2.0000000E+002 +2.7200000E+029 -5.4100000E+000 +4.6486000E+004 / ! IQJC4H8OH<=>IQC4H8OT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.0400000E+045 -1.1200000E+001 +3.1755000E+004 / PLOG / +1.0000000E-002 +2.9000000E+040 -9.6200000E+000 +3.0945000E+004 / PLOG / +1.0000000E-001 +4.8500000E+035 -8.0100000E+000 +2.9850000E+004 / PLOG / +1.0000000E+000 +2.6200000E+030 -6.2800000E+000 +2.8498000E+004 / PLOG / +1.0000000E+001 +3.3700000E+024 -4.3700000E+000 +2.6873000E+004 / PLOG / +4.0000000E+001 +9.7500000E+020 -3.2300000E+000 +2.5861000E+004 / PLOG / +1.0000000E+002 +5.6100000E+018 -2.5200000E+000 +2.5208000E+004 / PLOG / +2.0000000E+002 +1.4400000E+017 -2.0100000E+000 +2.4740000E+004 / IQJC4H8OH<=>IQC4H7OHT +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.3600000E+050 -1.2930000E+001 +3.6743000E+004 / PLOG / +1.0000000E-002 +3.3600000E+045 -1.1270000E+001 +3.6143000E+004 / PLOG / +1.0000000E-001 +1.1300000E+040 -9.4100000E+000 +3.4990000E+004 / PLOG / +1.0000000E+000 +5.9300000E+033 -7.3300000E+000 +3.3438000E+004 / PLOG / +1.0000000E+001 +4.2400000E+026 -5.0000000E+000 +3.1502000E+004 / PLOG / +4.0000000E+001 +1.9700000E+022 -3.6100000E+000 +3.0275000E+004 / PLOG / +1.0000000E+002 +3.4300000E+019 -2.7200000E+000 +2.9477000E+004 / PLOG / +2.0000000E+002 +3.6900000E+017 -2.0900000E+000 +2.8900000E+004 / IQC4H7OHT=>IC3H5OH+CH2O+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +4.2500000E+016 -3.6600000E+000 +1.9364000E+004 / PLOG / +1.0000000E-002 +2.9800000E+033 -8.0100000E+000 +2.7106000E+004 / PLOG / +1.0000000E-001 +3.4600000E+038 -8.8300000E+000 +3.1412000E+004 / PLOG / +1.0000000E+000 +7.0700000E+028 -5.4600000E+000 +2.9633000E+004 / PLOG / +1.0000000E+001 +2.0100000E+013 -4.3000000E-001 +2.5278000E+004 / PLOG / +4.0000000E+001 +1.4300000E+013 -3.8000000E-001 +2.5238000E+004 / PLOG / +1.0000000E+002 +1.3800000E+013 -3.8000000E-001 +2.5234000E+004 / PLOG / +2.0000000E+002 +1.3700000E+013 -3.7000000E-001 +2.5233000E+004 / IQC4H7OHT<=>CCY(CCOC)OH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +1.1200000E+025 -5.5900000E+000 +1.9349000E+004 / PLOG / +1.0000000E-002 +7.2000000E+032 -7.6000000E+000 +2.3093000E+004 / PLOG / +1.0000000E-001 +2.2200000E+034 -7.6500000E+000 +2.5130000E+004 / PLOG / +1.0000000E+000 +2.4000000E+027 -5.2800000E+000 +2.3663000E+004 / PLOG / +1.0000000E+001 +2.2400000E+017 -2.0400000E+000 +2.0810000E+004 / PLOG / +4.0000000E+001 +1.8200000E+017 -2.0100000E+000 +2.0786000E+004 / PLOG / +1.0000000E+002 +1.7800000E+017 -2.0100000E+000 +2.0783000E+004 / PLOG / +2.0000000E+002 +1.7700000E+017 -2.0100000E+000 +2.0782000E+004 / IQC4H7OHT<=>IC4H7OOH+OH +1.4200000E+036 -1.5840000E+001 +1.1594000E+004 !AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PLOG / +1.0000000E-003 +6.0700000E+013 -4.2100000E+000 +2.2478000E+004 / PLOG / +1.0000000E-002 +9.7400000E+039 -1.0890000E+001 +3.3616000E+004 / PLOG / +1.0000000E-001 +2.1800000E+049 -1.2650000E+001 +4.0359000E+004 / PLOG / +1.0000000E+000 +3.3200000E+037 -8.4200000E+000 +3.8539000E+004 / PLOG / +1.0000000E+001 +2.3400000E+016 -1.5600000E+000 +3.2712000E+004 / PLOG / +4.0000000E+001 +1.4400000E+016 -1.4900000E+000 +3.2656000E+004 / PLOG / +1.0000000E+002 +1.3800000E+016 -1.4800000E+000 +3.2651000E+004 / PLOG / +2.0000000E+002 +1.3700000E+016 -1.4800000E+000 +3.2649000E+004 / IQC4H8OT=>CH3COCH3+CH2O+OH +3.6400000E+009 +1.3000000E+000 +2.3700000E+004 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT: IQC4H8OT<=>CH3+C3KET21 +4.9500000E+010 +8.3000000E-001 +2.7900000E+004 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT: IQC4H7OHT<=>CH2COHCH2OOH+CH3 +4.9500000E+010 +8.3000000E-001 +2.7900000E+004 !\AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \O2ROH_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ TQC4H7OHIO2<=>TQC4H7OHIQ-I +2.5600000E+012 -1.3000000E-001 +3.4360000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 TQC4H7OHIQ-I=>HO2CHO+CH3COCH3+OH +5.8190000E+005 +2.4000000E+000 +2.2790000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 TQC4H7OHIQ-I<=>IC4KETIT+HO2 +1.8290000E+010 +7.9000000E-001 +1.5100000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 IC4KETIT=>CH3COCH3+HCO+OH +9.5000000E+015 +0.0000000E+000 +4.2540000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 IC4KETIT+OH<=>TC3H6O2HCO+H2O +6.1329948E+004 +2.6541900E+000 -4.5864000E+003 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 IC4KETIT+HO2<=>TC3H6O2HCO+H2O2 +1.1773000E-004 +4.9196600E+000 +3.6842744E+003 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 TC3H6O2HCO=>CH3COCH3+CO+OH +1.2780000E+020 -1.8900000E+000 +3.4460000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 TQC4H7OHIO2<=>TQC4H7OHIQ-P +5.6900000E+008 +7.8000000E-001 +2.1850000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 TQC4H7OHIQ-P<=>IC3H5COHQ+HO2 +1.8300000E+010 +7.9000000E-001 +1.5100000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 TQC4H7OHIQ-P<=>CH2CQCOHQ+CH3 +5.3800000E+011 +7.0000000E-002 +2.4800000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 TQC4H7OHIQ-P=>IC3H5Q+HOCHO+OH +5.3800000E+011 +7.0000000E-002 +2.4800000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 TQC4H7OHIQ-P<=>COHQCYC(COC)+OH +2.2800000E+008 +1.2900000E+000 +9.8900000E+003 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 TQC4H7OHIQ-P<=>QCYC(CCOC)OH+OH +4.5800000E+015 -1.0800000E+000 +1.8440000E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 IC3H5COHQ=>HOCHO+C3H5-T+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 CH2CQCOHQ=>HOCHO+CH2CO+2OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 CH2CQCOHQ=>HCO+CH2CO+3OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 IC3H5Q=>CH2CO+CH3+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 COHQCYC(COC)=>HOCHO+CH2O+C2H3+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 QCYC(CCOC)OH=>HOCHO+CH2CO+CH3+OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 TQC4H7OHIO2<=>TQC4H7OHTO2 +2.9560000E+009 +4.0000000E-002 +1.6350000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 TQC4H7OHTO2<=>HOCOCQ(CH3)2+OH +1.7500000E+008 +1.7000000E+000 +2.6000000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 HOCOCQ(CH3)2=>CO+CH3COCH3+2OH +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H7OHTO2<=>IQC4H7OHTQ-P +2.0630000E+007 +1.0000000E+000 +2.1070000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H7OHTQ-P=>OH+CH2O+CH2COHCH2OOH +1.2000000E+010 +3.5000000E-001 +1.5700000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 CH2COHCH2OOH=>OH+CH2O+CH2CO+H +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H7OHTQ-P<=>OH+IC4H6Q2-II +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 PLOG / +1.0000000E-002 +2.5300000E+040 -9.9100000E+000 +3.2631400E+004 / PLOG / +1.0000000E-001 +2.5400000E+037 -8.7200000E+000 +3.2909500E+004 / PLOG / +1.0000000E+000 +1.1200000E+031 -6.5300000E+000 +3.1806600E+004 / PLOG / +1.0000000E+001 +1.9800000E+021 -3.3400000E+000 +2.9137800E+004 / PLOG / +1.0000000E+002 +1.9500000E+010 +1.5400000E-001 +2.5612000E+004 / IC4H6Q2-II=>OH+CH2O+HO2+C3H4-A +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H7OHTO2<=>IQC4H8OTQ-I +4.1300000E+007 +1.0000000E+000 +2.1070000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H8OTQ-I=>OH+CH2O+C3KET21 +1.2000000E+010 +3.5000000E-001 +1.5700000E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H8OTQ-I<=>CH3+CO(CH2OOH)2 +2.7400000E+013 +2.4000000E-001 +2.9830000E+004 !\AUTHOR: !\REF: !\COMMENT: CO(CH2OOH)2=>2OH+2CH2O+CO +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 IQC4H7OHTO2<=>CHOC(CH3)OHCH2Q+OH +1.2000000E+010 +3.5000000E-001 +1.5700000E+004 !\AUTHOR: !\REF: !\COMMENT: CHOC(CH3)OHCH2Q=>OH+CH2O+H+CH3COCHO +1.5900000E+020 -1.5000000E+000 +4.2879460E+004 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 CH3COCHO+OH=>2CO+CH3+H2O +6.1329948E+004 +2.6541900E+000 -4.5864000E+003 !\AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 TQC4H7OHI+O2<=>TQC4H7OHIO2 +3.4900000E+014 -8.1600000E-001 -5.3649000E+002 !\AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74 IQC4H7OHT+O2<=>IQC4H7OHTO2 +6.8700000E+016 -1.6270000E+000 +1.9870000E+002 !\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 +2.2600000E+003 +2.7300000E+000 -4.6880000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: C2CY(COC)OH+HO2=>IC3H6CO+OH+H2O2 +8.6000000E+000 +3.4600000E+000 +9.7323260E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: CCY(CCO)COH+OH=>IC3H5CHO+OH+H2O +5.6600000E+002 +2.9300000E+000 -4.0394000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: CCY(CCO)COH+HO2=>IC3H5CHO+OH+H2O2 +1.8100000E-001 +3.9800000E+000 +9.0567000E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: CCY(CCO)COH+OH=>PC3H4OH-2+CH2O+H2O +1.2600000E+003 +2.9700000E+000 -2.6606000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: CCY(CCO)COH+HO2=>PC3H4OH-2+CH2O+H2O2 +1.4000000E-005 +5.2600000E+000 +8.2679000E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: CCY(CCOC)OH+OH=>CH2O+SC3H4OH+H2O +5.6600000E+002 +2.9300000E+000 -4.0394000E+003 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: CCY(CCOC)OH+HO2=>CH2O+SC3H4OH+H2O2 +1.8100000E-001 +3.9800000E+000 +9.0567000E+003 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \IC4H7OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ IC4H7+OH<=>IC4H7OH +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: IC4H7O+H<=>IC4H7OH +4.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: IC4H6OH+H<=>IC4H7OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: CH2CCH2OH+CH3<=>IC4H7OH +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ !\IC4H6OH IC4H7OH+O2<=>IC4H6OH+HO2 +6.0000000E+013 +0.0000000E+000 +3.9900000E+004 !\AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: IC4H7OH+OH<=>IC4H6OH+H2O +1.2600000E+003 +2.9700000E+000 -2.6605930E+003 !\AUTHOR: !\ REF: C ZHOU, ET AL. COMBUST & FLAME, 2011, 158, 726. !\COMMENT: ANALOGY TO ALPHA-POSITION ABSTRACTION BY OH AND HO2 FROM N-BUTANOL IC4H7OH+HO2<=>IC4H6OH+H2O2 +1.4500000E-005 +5.2600000E+000 +8.2679070E+003 !\AUTHOR: !\ REF: C ZHOU, ET AL. IJCK, 2012, 44, 155. !\COMMENT: IC4H6OH+H2<=>IC4H7OH+H +2.1600000E+004 +2.3800000E+000 +1.8990000E+004 !\AUTHOR: !\REF:ANALOGY C3H5-A+X -->PRODUCTS !\COMMENT: IC4H6OH+CH2O<=>IC4H7OH+HCO +6.3000000E+008 +1.9000000E+000 +1.8190000E+004 !\AUTHOR: !\REF:RATE CONSTANT ANALOGY TO C3H5-A+CH2O (X 5) !\COMMENT: IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 +4.7000000E+002 +3.3000000E+000 +1.9840000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !\IC4H7O IC4H7O+H2<=>IC4H7OH+H +9.0500000E+006 +2.0000000E+000 +1.7830000E+004 !\AUTHOR: !\REF:(TSANG/ HAMPSON 86) X 5 !\COMMENT: IC4H7OH+HCO<=>IC4H7O+CH2O +3.0200000E+011 +0.0000000E+000 +1.8160000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C3H4-A+CH2OH<=>IC4H6OH +1.0000000E+011 +0.0000000E+000 +9.2000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: IC4H7O<=>IC4H6OH +1.3910000E+011 +0.0000000E+000 +1.5600000E+004 !\AUTHOR: !\REF:EA<=>8.6+7 (RING STRAIN+EABS OF PRIMARY H BY RO) !\COMMENT: !\\WARNING: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_HO2 \A \N \EA !___________________________________________________________________________________________________________ IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH +1.4460000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ IC4H7OH+H<=>IC4H8OH +1.0000000E+013 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC4H9 -->IC4H8+H !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSCRACTION \A \N \EA !___________________________________________________________________________________________________________ IC4H7O+O2<=>IC3H5CHO+HO2 +3.0000000E+010 +0.0000000E+000 +1.6490000E+003 !\AUTHOR: !\REF:FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 !\COMMENT: IC4H7O+HO2<=>IC3H5CHO+H2O2 +3.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: IC4H7O+CH3<=>IC3H5CHO+CH4 +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: IC4H7O+O<=>IC3H5CHO+OH +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: IC4H7O+OH<=>IC3H5CHO+H2O +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: IC4H7O+H<=>IC3H5CHO+H2 +1.9900000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \IC4H7OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \IC3H6OHCHO !=========================================================================================================== IC3H6OHCHO+OH=>TC3H6OH+CO+H2O +6.1329900E+004 +2.6500000E+000 -4.5864000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: IC3H6OHCHO+H=>TC3H6OH+CO+H2 +8.6600000E+005 +2.3000000E+000 +1.4260000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP IC3H6OHCHO+HO2=>TC3H6OH+CO+H2O2 +1.0100000E-004 +5.0000000E+000 +3.4290000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP IC3H6OHCHO+CH3=>TC3H6OH+CO+CH4 +3.9400000E+000 +3.6000000E+000 +4.2230000E+003 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP !=========================================================================================================== !\ENDSUBSPECIES: \IC3H6OHCHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \TC3H6OH !=========================================================================================================== TC3H6OH<=>CH3COCH3+H +8.9810000E+011 +2.7100000E-001 +3.2990000E+004 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP TC3H6OH<=>IC3H5OH+H +4.2110000E+010 +1.0050000E+000 +4.0900000E+004 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP TC3H6OH+O2<=>CH3COCH3+HO2 +2.2300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP !=========================================================================================================== !\ENDSUBSPECIES: \TC3H6OH !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \IC4H8 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C4H8-1\C4H8-2 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C3H5-A+CH3(+M)<=>C4H8-1(+M) +1.0000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905¨C917 LOW / +3.9100000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1184000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES C2H5+C2H3(+M)<=>C4H8-1(+M) +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905¨C917 LOW / +1.5500000E+056 -1.1790000E+001 +8.9845000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.9800000E-001 +2.2779000E+003 +6.0000000E+004 +5.7232000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES C4H71-4+H(+M)<=>C4H8-1(+M) +3.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905¨C917 LOW / +3.0100000E+048 -9.3200000E+000 +5.8336000E+003 / !LOW-PRESSURE-LIMIT TROE / +4.9800000E-001 +1.3140000E+003 +1.3140000E+003 +5.0000000E+004 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES C4H71-3+H<=>C4H8-1 +5.0000000E+013 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF: EST C3H5-S+CH3(+M)<=>C4H8-2(+M) +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF C2H3+CH3(+M)=C3H6(+M) LOW / +8.5400000E+058 -1.1940000E+001 +9.7698000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.7500000E-001 +1.3406000E+003 +6.0000000E+004 +1.0139800E+004 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / C2H2 / 3.000 / C2H4 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES C4H8-2<=>C3H5-A+CH3 +7.5000000E+065 -1.5600000E+001 +9.7300000E+004 !\AUTHOR: !\REF: ASSUME BY THIS WORK C4H8-2<=>H+C4H71-3 +4.6000000E+084 -2.0030000E+001 +1.3278700E+005 !\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 +7.7690000E+005 +2.2000000E+000 -4.3718000E+002 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549¨C2556 !\COMMENT: /2.6 C4H8-1+OH<=>C4H71-4+H2O +8.6000000E+006 +2.0300000E+000 +2.6231000E+003 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549¨C2556 !\COMMENT: *2 C4H8-1+OH<=>C4H71-2+H2O +3.0000000E+006 +1.9700000E+000 +2.8476600E+003 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549¨C2556 !\COMMENT: C4H8-1+OH<=>C4H71-1+H2O +6.9300000E+006 +1.9200000E+000 +4.9620400E+003 !\AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549¨C2556 !\COMMENT: C4H8-2+OH<=>C4H71-3+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF:ANALOGY WITH C3H6+OH<=>C3H5-A+H2O *2/2 C4H8-2+OH<=>C4H72-2+H2O +6.0000000E+006 +1.9700000E+000 +2.8459000E+003 !\AUTHOR: !\REF: ANALOGY WITH C4H8-1 *2 !**************************************** ABSTRACTION BY HO2******************************************! C4H8-1+HO2<=>C4H71-3+H2O2 +7.8200000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218¨C10225 !\COMMENT: *2 C4H8-2+HO2<=>C4H71-3+H2O2 +6.9000000E-001 +4.0000000E+000 +1.2103000E+004 !\AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218¨C10225 !\COMMENT: *2 C4H8-1+HO2<=>C4H71-4+H2O2 +4.0800000E+001 +3.5900000E+000 +1.7160000E+004 !\AUTHOR: !\REF:ANALOGY WITH C4H10+HO2<=>PC4H9+H2O2 C4H8-1+HO2<=>C4H71-1+H2O2 +9.5700000E+002 +3.0590000E+000 +2.0798600E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 C4H8-1+HO2<=>C4H71-2+H2O2 +1.5600000E+004 +2.8200000E+000 +2.4427900E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 C4H8-2+HO2<=>C4H72-2+H2O2 +3.1200000E+004 +2.8200000E+000 +2.4427900E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 *2 C4H8-1+H<=>C4H71-4+H2 +3.8400000E+004 +2.8700000E+000 +6.6110000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS C4H8-1+H<=>C4H71-3+H2 +2.4200000E+003 +3.0500000E+000 +1.9950000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS C4H8-1+H<=>C4H71-2+H2 +2.3700000E+004 +2.8500000E+000 +8.9170000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS C4H8-1+H<=>C4H71-1+H2 +2.6300000E+004 +2.8300000E+000 +1.2050000E+004 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS DUP C4H8-1+H<=>C4H71-1+H2 +2.2300000E+004 +2.8500000E+000 +1.1710000E+004 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS DUP C4H8-2+H<=>C4H71-3+H2 +5.6200000E+002 +3.5000000E+000 +1.6270000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS !*2 Ea-1 C4H8-2+H<=>C4H72-2+H2 +8.4700000E+004 +2.7600000E+000 +9.3040000E+003 !\AUTHOR: !\REF:KPS, TST/RRHO+HRS C4H8-1+O<=>C4H71-3+OH +1.7500000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF:IN ARAMCO C4H8-2+O<=>C4H71-3+OH +2.1900000E+011 +8.1000000E-001 +7.5500000E+003 !\AUTHOR: !\REF:IN ARAMCO C4H8-1+O<=>C4H71-1+OH +1.2000000E+011 +7.0000000E-001 +8.9591000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O C4H8-1+O<=>C4H71-2+OH +6.0300000E+010 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O C4H8-2+O<=>C4H72-2+OH +1.2060000E+011 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O !*2 C4H8-1+O<=>C4H71-4+OH +1.1300000E+014 +0.0000000E+000 +7.8500000E+003 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O<=>PC4H9+OH C4H8-1+O2<=>C4H71-3+HO2 +1.0000000E+014 +0.0000000E+000 +3.7190000E+004 !\AUTHOR: !\REF:IN ARAMCO !*5 C4H8-2+O2<=>C4H71-3+HO2 +2.0000000E+014 +0.0000000E+000 +3.9390000E+004 !\AUTHOR: !\REF:IN ARAMCO !*5 C4H8-1+O2<=>C4H71-1+HO2 +2.0000000E+013 +0.0000000E+000 +6.2270000E+004 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2 C4H8-1+O2<=>C4H71-2+HO2 +1.0000000E+013 +0.0000000E+000 +5.8770000E+004 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2 C4H8-2+O2<=>C4H72-2+HO2 +2.0000000E+013 +0.0000000E+000 +5.8770000E+004 !\AUTHOR: !\REF: ANALOGY WITH C3H6+O2 !*2 C4H8-1+O2<=>C4H71-4+HO2 +6.0000000E+013 +0.0000000E+000 +5.2340000E+004 !\AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 C4H8-1+CH3<=>C4H71-3+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-1+CH3<=>C4H71-4+CH4 +4.5200000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-2+CH3<=>C4H71-3+CH4 +7.1400000E+000 +3.5700000E+000 +7.6420000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-1+CH3<=>C4H71-1+CH4 +1.3480000E+000 +3.5000000E+000 +1.2850000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 C4H8-1+CH3<=>C4H71-2+CH4 +8.4000000E-001 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 C4H8-2+CH3<=>C4H72-2+CH4 +1.6800000E+000 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 !*2 C4H8-1+CH3O2<=>C4H71-3+CH3O2H +2.7000000E+004 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-1+CH3O2<=>C4H71-4+CH3O2H +2.3800000E+003 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-1+CH3O<=>C4H71-3+CH3OH +4.0000000E+001 +2.9000000E+000 +8.6090000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-1+CH3O<=>C4H71-4+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) C4H8-2+CH3O<=>C4H71-3+CH3OH +1.8000000E+001 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H +1.0000000E+011 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981)) C4H8-1+C3H5-A<=>C4H71-3+C3H6 +7.9000000E+010 +0.0000000E+000 +1.2400000E+004 !\AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981)) C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) C4H8-1+NC3H7O2<=>C4H71-3+NC3H7O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) C4H8-1+IC3H7O2<=>C4H71-3+IC3H7O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) C4H8-1+PC4H9O2<=>C4H71-3+PC4H9O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) C4H8-1+SC4H9O2<=>C4H71-3+SC4H9O2H +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) C4H8-2+NC3H7O2<=>C4H71-3+NC3H7O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) C4H8-2+IC3H7O2<=>C4H71-3+IC3H7O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) C4H8-2+PC4H9O2<=>C4H71-3+PC4H9O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) C4H8-2+SC4H9O2<=>C4H71-3+SC4H9O2H +3.2000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) C4H71-3+C2H5<=>C4H8-1+C2H4 +2.5900000E+012 +0.0000000E+000 -1.3100000E+002 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) C4H71-3+CH3O<=>C4H8-1+CH2O +2.4100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) IC4H9O2+C4H8-1<=>IC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) TC4H9O2+C4H8-1<=>TC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) IC4H9O2+C4H8-2<=>IC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) TC4H9O2+C4H8-2<=>TC4H9O2H+C4H71-3 +1.4000000E+012 +0.0000000E+000 +1.4900000E+004 !\AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C4H71-1<=>C4H6-1+H +8.9500000E+008 +1.1400000E+000 +3.5636458E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H71-1<=>C2H5+C2H2 +2.8500000E+012 +6.8000000E-001 +3.3178291E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H71-2<=>C4H6-1+H +9.7900000E+008 +1.2000000E+000 +3.8080714E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H71-2<=>C4H612+H +1.9900000E+008 +1.5600000E+000 +3.7683274E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H71-2<=>C3H4-A+CH3 +1.2300000E+010 +1.1900000E+000 +3.2915981E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H71-3<=>C4H612+H +3.9500000E+011 +9.3000000E-001 +6.1611149E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H71-3<=>C4H6+H +8.5300000E+007 +1.9500000E+000 +4.7490106E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H71-4<=>C2H4+C2H3 +2.8400000E+010 +9.9000000E-001 +3.8998800E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H71-4<=>C4H6+H +1.3200000E+005 +2.2800000E+000 +3.3245856E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H72-2<=>C4H6-2+H +7.8700000E+009 +1.1600000E+000 +3.6173002E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H72-2<=>C4H612+H +9.5400000E+007 +1.8100000E+000 +3.8992838E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H72-2<=>C3H4-P+CH3 +6.3000000E+011 +9.3000000E-001 +3.4754141E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H71-3<=>C4H71-4 +5.6200000E-012 +7.1900000E+000 +3.6200822E+004 !\AUTHOR: !\REF:YANG CALCULATIONS C4H71-3<=>C4H72-2 +6.7600000E-023 +1.0210000E+001 +4.1574211E+004 !\AUTHOR: !\REF:YANG CALCULATIONS !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C4H71-3+HO2<=>C4H71-3OOH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS PLOG / +1.0000000E-002 +2.0500000E+001 +1.2400000E+000 -2.2589000E+004 / PLOG / +1.0000000E-001 +3.6900000E+006 +8.0000000E-002 -1.8331000E+004 / PLOG / +1.0000000E+000 +2.0200000E+013 -1.4500000E+000 -1.1709000E+004 / PLOG / +2.0000000E+000 +1.4900000E+015 -1.8700000E+000 -9.6040000E+003 / PLOG / +5.0000000E+000 +1.8500000E+017 -2.3100000E+000 -6.9910000E+003 / PLOG / +1.0000000E+001 +2.8800000E+018 -2.5500000E+000 -5.2600000E+003 / PLOG / +3.0000000E+001 +3.4500000E+019 -2.7100000E+000 -3.1400000E+003 / PLOG / +5.0000000E+001 +5.3300000E+019 -2.7000000E+000 -2.4380000E+003 / C4H71-3+HO2<=>C4H71-O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS *3 PLOG / +1.0000000E-002 +6.9000000E+020 -2.6800000E+000 +2.2900000E+002 / PLOG / +1.0000000E-001 +4.5000000E+022 -3.1800000E+000 +1.7600000E+003 / PLOG / +1.0000000E+000 +8.6100000E+027 -4.6300000E+000 +6.4150000E+003 / PLOG / +2.0000000E+000 +1.9200000E+030 -5.2800000E+000 +8.5780000E+003 / PLOG / +5.0000000E+000 +5.4600000E+033 -6.2200000E+000 +1.1879000E+004 / PLOG / +1.0000000E+001 +2.9800000E+036 -6.9700000E+000 +1.4600000E+004 / PLOG / +3.0000000E+001 +5.5800000E+040 -8.1400000E+000 +1.9040000E+004 / PLOG / +5.0000000E+001 +4.4400000E+042 -8.6700000E+000 +2.1071000E+004 / C4H71-3+HO2<=>C2H3COCH3+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS PLOG / +1.0000000E-002 +5.1600000E+014 -1.7400000E+000 +1.9100000E+003 / PLOG / +1.0000000E-001 +1.6200000E+016 -2.1600000E+000 +3.1670000E+003 / PLOG / +1.0000000E+000 +9.7300000E+020 -3.4700000E+000 +7.3390000E+003 / PLOG / +2.0000000E+000 +1.7000000E+023 -4.0900000E+000 +9.3780000E+003 / PLOG / +5.0000000E+000 +4.3300000E+026 -5.0200000E+000 +1.2574000E+004 / PLOG / +1.0000000E+001 +2.5900000E+029 -5.7800000E+000 +1.5275000E+004 / PLOG / +3.0000000E+001 +7.8500000E+033 -7.0100000E+000 +1.9801000E+004 / PLOG / +5.0000000E+001 +8.8400000E+035 -7.5800000E+000 +2.1918000E+004 / C4H71-3OOH<=>C4H71-O+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS PLOG / +1.0000000E-002 +4.4100000E+035 -7.3700000E+000 +3.9745000E+004 / PLOG / +1.0000000E-001 +6.6400000E+037 -7.6000000E+000 +4.4224000E+004 / PLOG / +1.0000000E+000 +7.0900000E+037 -7.2400000E+000 +4.7692000E+004 / PLOG / +2.0000000E+000 +1.9200000E+037 -6.9700000E+000 +4.8350000E+004 / PLOG / +5.0000000E+000 +1.2000000E+036 -6.5100000E+000 +4.8849000E+004 / PLOG / +1.0000000E+001 +7.1700000E+034 -6.0800000E+000 +4.8933000E+004 / PLOG / +3.0000000E+001 +3.6900000E+032 -5.3200000E+000 +4.8614000E+004 / PLOG / +5.0000000E+001 +3.0400000E+031 -4.9700000E+000 +4.8341000E+004 / C4H71-3OOH<=>C2H3COCH3+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS PLOG / +1.0000000E-002 +3.5800000E+023 -4.6400000E+000 +3.8121000E+004 / PLOG / +1.0000000E-001 +2.8500000E+027 -5.3600000E+000 +4.3407000E+004 / PLOG / +1.0000000E+000 +2.6300000E+029 -5.5300000E+000 +4.8042000E+004 / PLOG / +2.0000000E+000 +2.8300000E+029 -5.4300000E+000 +4.9101000E+004 / PLOG / +5.0000000E+000 +1.0400000E+029 -5.1800000E+000 +5.0137000E+004 / PLOG / +1.0000000E+001 +2.1200000E+028 -4.8900000E+000 +5.0610000E+004 / PLOG / +3.0000000E+001 +5.3900000E+026 -4.3300000E+000 +5.0818000E+004 / PLOG / +5.0000000E+001 +7.7600000E+025 -4.0400000E+000 +5.0737000E+004 / C4H71-O<=>C2H3+CH3CHO +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C4H71-O<=>AC3H5OCH2 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C4H71-O<=>CH2CH2COCH3 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C4H71-O<=>C2H3COCH3+H +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C4H71-O<=>C2H4+CH3CO +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: AC3H5OCH2<=>C3H5-A+CH2O +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: AC3H5OCH2<=>CH2CH2COCH3 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: AC3H5OCH2<=>C2H3COCH3+H +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: AC3H5OCH2<=>C3H6+HCO +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: CH2CH2COCH3<=>C2H3+CH3CHO +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: CH2CH2COCH3<=>C2H3COCH3+H +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: CH2CH2COCH3<=>C2H4+CH3CO +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C2H3+CH3CHO<=>C2H4+CH3CO +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C4H71-3+HO2<=>C4H72-1OOH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS PLOG / +1.0000000E-002 +1.0000000E+007 -3.3000000E-001 -1.7896000E+004 / PLOG / +1.0000000E-001 +1.1500000E+011 -1.1600000E+000 -1.4831000E+004 / PLOG / +1.0000000E+000 +2.9500000E+016 -2.3300000E+000 -9.4510000E+003 / PLOG / +2.0000000E+000 +7.6800000E+017 -2.6200000E+000 -7.7050000E+003 / PLOG / +5.0000000E+000 +2.2100000E+019 -2.8900000E+000 -5.5560000E+003 / PLOG / +1.0000000E+001 +1.1400000E+020 -2.9900000E+000 -4.1590000E+003 / PLOG / +3.0000000E+001 +2.8000000E+020 -2.9600000E+000 -2.5030000E+003 / PLOG / +5.0000000E+001 +2.4000000E+020 -2.8800000E+000 -1.9710000E+003 / C4H71-3+HO2<=>C4H7O2-1+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS *3 PLOG / +1.0000000E-002 +6.8100000E+020 -2.6800000E+000 +2.1700000E+002 / PLOG / +1.0000000E-001 +2.2500000E+022 -3.1000000E+000 +1.5160000E+003 / PLOG / +1.0000000E+000 +2.7500000E+027 -4.4900000E+000 +6.0670000E+003 / PLOG / +2.0000000E+000 +6.2700000E+029 -5.1400000E+000 +8.2730000E+003 / PLOG / +5.0000000E+000 +1.9600000E+033 -6.0900000E+000 +1.1661000E+004 / PLOG / +1.0000000E+001 +1.1600000E+036 -6.8500000E+000 +1.4456000E+004 / PLOG / +3.0000000E+001 +2.5100000E+040 -8.0400000E+000 +1.9009000E+004 / PLOG / +5.0000000E+001 +2.1800000E+042 -8.5800000E+000 +2.1090000E+004 / C4H71-3+HO2<=>SC3H5CHO+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS PLOG / +1.0000000E-002 +1.6200000E+014 -1.6000000E+000 +1.5190000E+003 / PLOG / +1.0000000E-001 +3.1900000E+015 -1.9600000E+000 +2.6200000E+003 / PLOG / +1.0000000E+000 +1.6900000E+020 -3.2600000E+000 +6.8000000E+003 / PLOG / +2.0000000E+000 +3.3900000E+022 -3.8900000E+000 +8.9180000E+003 / PLOG / +5.0000000E+000 +1.0900000E+026 -4.8500000E+000 +1.2249000E+004 / PLOG / +1.0000000E+001 +7.8100000E+028 -5.6300000E+000 +1.5058000E+004 / PLOG / +3.0000000E+001 +3.1400000E+033 -6.8900000E+000 +1.9743000E+004 / PLOG / +5.0000000E+001 +4.0700000E+035 -7.4800000E+000 +2.1927000E+004 / C4H72-1OOH<=>C4H7O2-1+OH +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS PLOG / +1.0000000E-002 +5.0700000E+035 -7.3900000E+000 +3.9733000E+004 / PLOG / +1.0000000E-001 +7.6900000E+037 -7.6300000E+000 +4.3994000E+004 / PLOG / +1.0000000E+000 +2.7600000E+037 -7.1400000E+000 +4.7024000E+004 / PLOG / +2.0000000E+000 +4.3200000E+036 -6.8100000E+000 +4.7507000E+004 / PLOG / +5.0000000E+000 +1.2100000E+035 -6.2400000E+000 +4.7760000E+004 / PLOG / +1.0000000E+001 +3.9200000E+033 -5.7400000E+000 +4.7658000E+004 / PLOG / +3.0000000E+001 +8.6200000E+030 -4.8800000E+000 +4.7084000E+004 / PLOG / +5.0000000E+001 +5.2900000E+029 -4.5000000E+000 +4.6721000E+004 / C4H72-1OOH<=>SC3H5CHO+H2O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS PLOG / +1.0000000E-002 +1.1500000E+024 -4.7800000E+000 +3.8584000E+004 / PLOG / +1.0000000E-001 +9.6500000E+027 -5.5100000E+000 +4.3561000E+004 / PLOG / +1.0000000E+000 +2.3300000E+029 -5.5300000E+000 +4.7626000E+004 / PLOG / +2.0000000E+000 +1.2900000E+029 -5.3500000E+000 +4.8469000E+004 / PLOG / +5.0000000E+000 +1.8100000E+028 -4.9800000E+000 +4.9208000E+004 / PLOG / +1.0000000E+001 +1.7600000E+027 -4.6100000E+000 +4.9458000E+004 / PLOG / +3.0000000E+001 +1.5900000E+025 -3.9100000E+000 +4.9357000E+004 / PLOG / +5.0000000E+001 +1.5800000E+024 -3.5800000E+000 +4.9164000E+004 / C4H7O2-1<=>C3H5-S+CH2O +8.5200000E+025 -3.6100000E+000 +2.7863400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C4H7O2-1<=>SC3H5OCH2-1 +1.3500000E+018 -1.7300000E+000 +1.7386500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C4H7O2-1<=>C3H6CHO-2 +1.6700000E+021 -2.7400000E+000 +2.0337700E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C4H7O2-1<=>SC3H5CHO+H +2.5700000E+020 -2.0600000E+000 +2.2040100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C4H7O2-1<=>C3H6+HCO +4.7500000E+008 +1.1400000E+000 +2.0922500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: SC3H5OCH2-1<=>C3H5-S+CH2O +8.8100000E+014 -3.2600000E-001 +3.1553100E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: SC3H5OCH2-1<=>C3H6CHO-2 +2.5100000E+020 -2.6300000E+000 +2.9288400E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: SC3H5OCH2-1<=>SC3H5CHO+H +3.9800000E+018 -1.6200000E+000 +3.0129800E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: SC3H5OCH2-1<=>C3H6+HCO +3.7300000E+014 -7.2600000E-001 +3.2008300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C3H6CHO-2<=>C3H5-S+CH2O +1.9300000E+019 -1.9400000E+000 +4.8440000E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C3H6CHO-2<=>SC3H5CHO+H +4.5200000E+012 +2.1400000E-001 +3.4570500E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C3H6CHO-2<=>C3H6+HCO +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C3H5-S+CH2O<=>C3H6+HCO +1.6500000E+001 +3.1700000E+000 +9.3998000E+003 !\AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RA_RO2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C4H71-3+CH3O2<=>C4H71-3OOCH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / +1.0000000E-002 +1.0300000E+001 +1.2400000E+000 -2.2589000E+004 / PLOG / +1.0000000E-001 +1.8500000E+006 +8.0000000E-002 -1.8331000E+004 / PLOG / +1.0000000E+000 +1.0100000E+013 -1.4500000E+000 -1.1709000E+004 / PLOG / +2.0000000E+000 +7.4500000E+014 -1.8700000E+000 -9.6040000E+003 / PLOG / +5.0000000E+000 +9.2500000E+016 -2.3100000E+000 -6.9910000E+003 / PLOG / +1.0000000E+001 +1.4400000E+018 -2.5500000E+000 -5.2600000E+003 / PLOG / +3.0000000E+001 +1.7300000E+019 -2.7100000E+000 -3.1400000E+003 / PLOG / +5.0000000E+001 +2.6700000E+019 -2.7000000E+000 -2.4380000E+003 / C4H71-3+CH3O2<=>C4H71-O+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / +1.0000000E-002 +3.4500000E+020 -2.6800000E+000 +2.2900000E+002 / PLOG / +1.0000000E-001 +2.2500000E+022 -3.1800000E+000 +1.7600000E+003 / PLOG / +1.0000000E+000 +4.3100000E+027 -4.6300000E+000 +6.4150000E+003 / PLOG / +2.0000000E+000 +9.6000000E+029 -5.2800000E+000 +8.5780000E+003 / PLOG / +5.0000000E+000 +2.7300000E+033 -6.2200000E+000 +1.1879000E+004 / PLOG / +1.0000000E+001 +1.4900000E+036 -6.9700000E+000 +1.4600000E+004 / PLOG / +3.0000000E+001 +2.7900000E+040 -8.1400000E+000 +1.9040000E+004 / PLOG / +5.0000000E+001 +2.2200000E+042 -8.6700000E+000 +2.1071000E+004 / C4H71-3OOCH3<=>C4H71-O+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / +1.0000000E-002 +2.2100000E+035 -7.3700000E+000 +3.9745000E+004 / PLOG / +1.0000000E-001 +3.3200000E+037 -7.6000000E+000 +4.4224000E+004 / PLOG / +1.0000000E+000 +3.5500000E+037 -7.2400000E+000 +4.7692000E+004 / PLOG / +2.0000000E+000 +9.6000000E+036 -6.9700000E+000 +4.8350000E+004 / PLOG / +5.0000000E+000 +6.0000000E+035 -6.5100000E+000 +4.8849000E+004 / PLOG / +1.0000000E+001 +3.5900000E+034 -6.0800000E+000 +4.8933000E+004 / PLOG / +3.0000000E+001 +1.8500000E+032 -5.3200000E+000 +4.8614000E+004 / PLOG / +5.0000000E+001 +1.5200000E+031 -4.9700000E+000 +4.8341000E+004 / C4H71-3+CH3O2<=>C4H72-1OOCH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / +1.0000000E-002 +5.0000000E+006 -3.3000000E-001 -1.7896000E+004 / PLOG / +1.0000000E-001 +5.7500000E+010 -1.1600000E+000 -1.4831000E+004 / PLOG / +1.0000000E+000 +1.4800000E+016 -2.3300000E+000 -9.4510000E+003 / PLOG / +2.0000000E+000 +3.8400000E+017 -2.6200000E+000 -7.7050000E+003 / PLOG / +5.0000000E+000 +1.1100000E+019 -2.8900000E+000 -5.5560000E+003 / PLOG / +1.0000000E+001 +5.7000000E+019 -2.9900000E+000 -4.1590000E+003 / PLOG / +3.0000000E+001 +1.4000000E+020 -2.9600000E+000 -2.5030000E+003 / PLOG / +5.0000000E+001 +1.2000000E+020 -2.8800000E+000 -1.9710000E+003 / C4H71-3+CH3O2<=>C4H7O2-1+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / +1.0000000E-002 +3.4100000E+020 -2.6800000E+000 +2.1700000E+002 / PLOG / +1.0000000E-001 +1.1300000E+022 -3.1000000E+000 +1.5160000E+003 / PLOG / +1.0000000E+000 +1.3800000E+027 -4.4900000E+000 +6.0670000E+003 / PLOG / +2.0000000E+000 +3.1400000E+029 -5.1400000E+000 +8.2730000E+003 / PLOG / +5.0000000E+000 +9.8000000E+032 -6.0900000E+000 +1.1661000E+004 / PLOG / +1.0000000E+001 +5.8000000E+035 -6.8500000E+000 +1.4456000E+004 / PLOG / +3.0000000E+001 +1.2600000E+040 -8.0400000E+000 +1.9009000E+004 / PLOG / +5.0000000E+001 +1.0900000E+042 -8.5800000E+000 +2.1090000E+004 / C4H72-1OOCH3<=>C4H7O2-1+CH3O +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 PLOG / +1.0000000E-002 +2.5400000E+035 -7.3900000E+000 +3.9733000E+004 / PLOG / +1.0000000E-001 +3.8500000E+037 -7.6300000E+000 +4.3994000E+004 / PLOG / +1.0000000E+000 +1.3800000E+037 -7.1400000E+000 +4.7024000E+004 / PLOG / +2.0000000E+000 +2.1600000E+036 -6.8100000E+000 +4.7507000E+004 / PLOG / +5.0000000E+000 +6.0500000E+034 -6.2400000E+000 +4.7760000E+004 / PLOG / +1.0000000E+001 +1.9600000E+033 -5.7400000E+000 +4.7658000E+004 / PLOG / +3.0000000E+001 +4.3100000E+030 -4.8800000E+000 +4.7084000E+004 / PLOG / +5.0000000E+001 +2.6500000E+029 -4.5000000E+000 +4.6721000E+004 / C4H71-3+C2H5O2<=>C4H71-O+C2H5O +3.8000000E+012 +0.0000000E+000 -1.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 IC3H7O2+C4H71-3<=>IC3H7O+C4H71-O +3.8000000E+012 +0.0000000E+000 -1.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 NC3H7O2+C4H71-3<=>NC3H7O+C4H71-O +3.8000000E+012 +0.0000000E+000 -1.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 C4H71-O<=>C2H3CHO+CH3 +7.9400000E+014 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION C4H71-3+O<=>C2H3CHO+CH3 +6.0300000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:IN ARAMCO (ESTIMATE) !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RA_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C4H71-3+O2<=>C4H6+HO2 +1.0700000E+000 +3.7100000E+000 +9.3220000E+003 !\AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\COMMENT:!*2 H+C4H71-3<=>C4H6+H2 +3.1600000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) C2H5+C4H71-3<=>C4H6+C2H6 +3.9800000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980 C2H3+C4H71-3<=>C2H4+C4H6 +3.9800000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980 C3H5-A+C4H71-3<=>C3H6+C4H6 +6.3100000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EDELSON AND ALLARA, 1980 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA !___________________________________________________________________________________________________________ C4H71-3+C4H71-3<=>C8H141-5,3-4 +4.1100000E+016 -1.2600000E+000 +1.5606200E+003 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 C4H71-3+C4H71-3<=>C8H141-5,3 +4.1100000E+016 -1.2600000E+000 +1.5606200E+003 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 C4H71-3+C4H71-3<=>C8H142-6 +4.1100000E+016 -1.2600000E+000 +1.5606200E+003 !\AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 C8H141-5,3-4+OH<=>C8H131-5,3-4,TA+H2O +2.5000000E+006 +2.0000000E+000 -2.6290600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+OH<=>C8H131-5,3,TA+H2O +1.3000000E+006 +2.0000000E+000 -2.6290600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+OH<=>C8H131-5,3,SA+H2O +3.2000000E+006 +2.0000000E+000 -1.4340300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+OH<=>C8H131-5,3,PA+H2O +3.0000000E+006 +2.0000000E+000 -2.3901000E+002 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+OH<=>C8H132-6,SA+H2O +6.3000000E+006 +2.0000000E+000 -1.4340300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+OH<=>C8H132-6,PA+H2O +6.0000000E+006 +2.0000000E+000 -2.3901000E+002 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3-4+HO2<=>C8H131-5,3-4,TA+H2O2 +3.2000000E+004 +2.6000000E+000 +1.0755260E+004 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+HO2<=>C8H131-5,3,TA+H2O2 +1.6000000E+004 +2.6000000E+000 +1.0755260E+004 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+HO2<=>C8H131-5,3,SA+H2O2 +6.3000000E+003 +2.6000000E+000 +1.2428300E+004 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+HO2<=>C8H131-5,3,PA+H2O2 +9.5000000E+003 +2.6000000E+000 +1.3862330E+004 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+HO2<=>C8H132-6,SA+H2O2 +1.3000000E+004 +2.6000000E+000 +1.2428300E+004 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+HO2<=>C8H132-6,PA+H2O2 +1.9000000E+004 +2.6000000E+000 +1.3862330E+004 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3-4+H<=>C8H131-5,3-4,TA+H2 +5.0000000E+004 +2.5000000E+000 -2.8680700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+H<=>C8H131-5,3,TA+H2 +2.5000000E+004 +2.5000000E+000 -2.8680700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+H<=>C8H131-5,3,SA+H2 +5.0000000E+004 +2.5000000E+000 -1.6730400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+H<=>C8H131-5,3,PA+H2 +1.9000000E+005 +2.5000000E+000 +2.3900600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+H<=>C8H132-6,SA+H2 +1.0000000E+005 +2.5000000E+000 -1.6730400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+H<=>C8H132-6,PA+H2 +3.8000000E+005 +2.5000000E+000 +2.3900600E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3-4+O<=>C8H131-5,3-4,TA+OH +6.3000000E+010 +7.0000000E-001 +1.1950300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+O<=>C8H131-5,3,TA+OH +3.2000000E+010 +7.0000000E-001 +1.1950300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+O<=>C8H131-5,3,SA+OH +8.0000000E+010 +7.0000000E-001 +3.1070700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+O<=>C8H131-5,3,PA+OH +6.3000000E+010 +7.0000000E-001 +5.9751400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+O<=>C8H132-6,SA+OH +1.6000000E+011 +7.0000000E-001 +3.1070700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+O<=>C8H132-6,PA+OH +1.3000000E+011 +7.0000000E-001 +5.9751400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3-4+CH3<=>C8H131-5,3-4,TA+CH4 +1.6000000E+012 +0.0000000E+000 +5.2581300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+CH3<=>C8H131-5,3,TA+CH4 +7.9000000E+011 +0.0000000E+000 +5.2581300E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+CH3<=>C8H131-5,3,SA+CH4 +1.6000000E+012 +0.0000000E+000 +6.9311700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3+CH3<=>C8H131-5,3,PA+CH4 +1.5000000E-001 +3.5000000E+000 +5.7361400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+CH3<=>C8H132-6,SA+CH4 +3.2000000E+012 +0.0000000E+000 +6.9311700E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H142-6+CH3<=>C8H132-6,PA+CH4 +3.0000000E-001 +3.5000000E+000 +5.7361400E+003 !\AUTHOR: !\REF: HENRY'S SLIDES C8H141-5,3-4+O2<=>C8H131-5,3-4,TA+HO2 +1.6000000E+013 +0.0000000E+000 +3.5420000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY !\COMMENT: !ESTIMATED BY THE AVERAGE DIFFERENCE BETWEEN PRIMARY&SECONDARY ALKANE ABSTRACTION C8H141-5,3+O2<=>C8H131-5,3,TA+HO2 +8.0000000E+012 +0.0000000E+000 +3.5420000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY !\COMMENT: !ESTIMATED BY THE AVERAGE DIFFERENCE BETWEEN PRIMARY&SECONDARY ALKANE ABSTRACTION C8H141-5,3+O2<=>C8H131-5,3,SA+HO2 +2.0000000E+013 +0.0000000E+000 +3.7190000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY C8H141-5,3+O2<=>C8H131-5,3,PA+HO2 +2.0000000E+013 +0.0000000E+000 +3.9390000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY C8H142-6+O2<=>C8H132-6,SA+HO2 +4.0000000E+013 +0.0000000E+000 +3.7190000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY C8H142-6+O2<=>C8H132-6,PA+HO2 +4.0000000E+013 +0.0000000E+000 +3.9390000E+004 !\AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY C6H101-3,3+C2H3<=>C8H131-5,3-4,TA +4.4000000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250¨C275, 2006 B13DE2M+C3H5-S<=>C8H131-5,3,TA +4.4000000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250¨C275, 2006 C6H10D24+C2H3<=>C8H131-5,3,SA +8.8000000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250¨C275, 2006 C4H6+C4H71-3<=>C8H131-5,3,PA +1.3000000E+003 +2.4800000E+000 +8.5200000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250¨C275, 2006 C5H81-3+C3H5-S<=>C8H132-6,SA +8.8000000E+003 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250¨C275, 2006 C4H6+C4H71-3<=>C8H132-6,PA +1.3000000E+003 +2.4800000E+000 +8.5200000E+003 !\AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250¨C275, 2006 C6H101-3,3<=>C2H3+C4H72-2 +2.5000000E+015 +0.0000000E+000 +9.9500000E+004 !\AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH C6H10D24<=>C3H5-S+C3H5-S +2.5000000E+015 +0.0000000E+000 +9.9500000E+004 !\AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH C8H131-5,3-4,TA+HO2<=>C8H131-5,3-4,TAO+OH +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\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 +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\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 +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\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 +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\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 +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\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 +1.6400000E+004 +2.7400000E+000 +1.1443800E+003 !\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 +2.5000000E+010 +0.0000000E+000 +1.0090000E+004 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C4H71-3+C2H3COCH3<=>C8H131-5,3,TAO +2.5000000E+010 +0.0000000E+000 +1.0090000E+004 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C4H71-3+SC3H5CHO<=>C8H131-5,3,SAO +3.3300000E+010 +0.0000000E+000 +6.3970000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C7H111-5,3,6P+CH2O<=>C8H131-5,3,PAO +1.0000000E+011 +0.0000000E+000 +3.4960000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C4H71-3+SC3H5CHO<=>C8H132-6,SAO +3.3300000E+010 +0.0000000E+000 +6.3970000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C7H111-5,1P+CH2O<=>C8H132-6,PAO +1.0000000E+011 +0.0000000E+000 +3.4960000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. CC5H9-A+C2H2<=>C7H111-5,3,6P +1.3200000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. C5H92-5+C2H2<=>C7H111-5,1P +1.3200000E+004 +2.4800000E+000 +6.1300000E+003 !\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 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !JET SURF 2.0, ADD 2505 KWZ C4H71-4+O2<=>C4H71-4O2 +6.8650000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF: !\COMMENT: C4H71-4+HO2<=>C4H7O1-4+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: CH3O2+C4H71-4<=>CH3O+C4H7O1-4 +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+H2<=>C4H71-4OOH+H +3.0100000E+013 +0.0000000E+000 +2.6030000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+HO2<=>C4H71-4OOH+O2 +1.7500000E+010 +0.0000000E+000 -3.2750000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+H2O2<=>C4H71-4OOH+HO2 +2.4000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+CH4<=>C4H71-4OOH+CH3 +1.1200000E+013 +0.0000000E+000 +2.4640000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+CH3OH<=>C4H71-4OOH+CH2OH +6.3000000E+012 +0.0000000E+000 +1.9360000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+CH2O<=>C4H71-4OOH+HCO +5.6000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C2H6<=>C4H71-4OOH+C2H5 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+CH3CHO<=>C4H71-4OOH+CH3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C2H4<=>C4H71-4OOH+C2H3 +1.1300000E+013 +0.0000000E+000 +3.0430000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C3H6<=>C4H71-4OOH+C3H5-A +5.3500000E-002 +4.2070000E+000 +1.3288100E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C2H5CHO<=>C4H71-4OOH+C2H5CO +2.0000000E+011 +0.0000000E+000 +9.5000000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C2H3CHO<=>C4H71-4OOH+C2H3CO +2.8000000E+012 +0.0000000E+000 +1.3600000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C3H8<=>C4H71-4OOH+NC3H7 +1.7000000E+013 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C3H8<=>C4H71-4OOH+IC3H7 +2.0000000E+012 +0.0000000E+000 +1.7000000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+CH3<=>C4H7O1-4+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C2H5<=>C4H7O1-4+C2H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+IC3H7<=>C4H7O1-4+IC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+NC3H7<=>C4H7O1-4+NC3H7O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C3H5-A<=>C4H7O1-4+C3H5O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+PC4H9<=>C4H7O1-4+PC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+SC4H9<=>C4H7O1-4+SC4H9O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C4H71-3<=>C4H7O1-4+C4H71-O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4OOH<=>C4H7O1-4+OH +1.5000000E+016 +0.0000000E+000 +4.2500000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+CH3O2=>C4H7O1-4+CH3O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+CH3CO3=>C4H7O1-4+CH3CO2+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C2H5O2=>C4H7O1-4+C2H5O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+NC3H7O2=>C4H7O1-4+NC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+IC3H7O2=>C4H7O1-4+IC3H7O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+C4H71-4O2=>C4H7O1-4+C4H7O1-4+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2+SC4H9O2=>C4H7O1-4+SC4H9O+O2 +1.4000000E+016 -1.6100000E+000 +1.8600000E+003 !\AUTHOR: !\REF: !\COMMENT: C4H71-4O2<=>C4H61-3OOH4 +4.0090000E+008 +1.1000000E+000 +3.0100000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H61-3OOH4<=>C2H3CHOCH2+OH +1.7100000E+009 +1.0600000E+000 +1.0900000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H61-3OOH4<=>C4H6O25+OH +1.7200000E+008 +7.6000000E-001 +1.1100000E+004 !\AUTHOR: !\REF: !\COMMENT: C2H3CHOCH2+H=>C2H3+CH2CO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: C2H3CHOCH2+O=>C2H3+CH2CO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: C2H3CHOCH2+OH=>C2H3+CH2CO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: C2H3CHOCH2+HO2=>C2H3+CH2CO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF: !\COMMENT: C2H3CHOCH2+CH3=>C2H3+CH2CO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF: !\COMMENT: C2H3CHOCH2+CH3O2=>C2H3+CH2CO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H6O25+H<=>CH2CHCHCHO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: C4H6O25+O<=>CH2CHCHCHO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: C4H6O25+OH<=>CH2CHCHCHO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: C4H6O25+HO2<=>CH2CHCHCHO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H6O25+CH3<=>CH2CHCHCHO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H6O25+CH3O2<=>CH2CHCHCHO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF: !\COMMENT: C4H61-3OOH4+HO2<=>C4H6O1-3OOH4+OH +4.1000000E+003 +2.7400000E+000 +1.1444000E+003 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM C4H61-3OOH4+HO2<=>C4H6O2-1OOH4+OH +4.1000000E+003 +2.7400000E+000 +1.1444000E+003 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM C4H6O1-3OOH4<=>C2H3CHO+CH2O+OH +6.7000000E+039 -8.3800000E+000 +2.2782000E+004 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM C4H6O1-3OOH4<=>C2H3+HO2CH2CHO +2.6700000E+034 -6.6300000E+000 +2.2672000E+004 !\AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RSP_O2 \A \N \EA !___________________________________________________________________________________________________________ C4H71-1+O2<=>C4H71-1O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A C4H71-1O2<=>C3H6CHO-3+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A C4H71-1O2<=>C2H5CHCO+OH +1.5500000E+024 -3.8700000E+000 +4.9850000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !16_03 !C2H3CHO+CH3<=>C4H7O1-1 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RSV_O2 \A \N \EA !___________________________________________________________________________________________________________ C4H71-2+O2<=>C4H71-2O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A C4H71-2O2<=>C2H5COCH2+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !16_03 !CH2CO+C2H5<=>C4H7O1-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 C4H72-2+O2<=>C4H72-2O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A C4H72-2O2<=>CH3CHCOCH3+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !16_03 !CH3CHCO+CH3<=>C4H7O2-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 !___________________________________________________________________________________________________________ !\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: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +2.5500000E+006 +1.9300000E+000 +5.5640000E+003 / PLOG / +1.0000000E-002 +5.5600000E+006 +1.8300000E+000 +5.8020000E+003 / PLOG / +1.0000000E-001 +1.2100000E+009 +1.1800000E+000 +7.4720000E+003 / PLOG / +1.0000000E+000 +9.4700000E+016 -1.0300000E+000 +1.3413000E+004 / PLOG / +1.0000000E+001 +4.5000000E+028 -4.2400000E+000 +2.3618000E+004 / PLOG / +1.0000000E+002 +7.0200000E+032 -5.2200000E+000 +3.1754000E+004 / DUP C4H8-1+H<=>C2H4+C2H5 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +3.4500000E+007 +1.8100000E+000 +2.2630000E+003 / PLOG / +1.0000000E-002 +8.0600000E+007 +1.7100000E+000 +2.5220000E+003 / PLOG / +1.0000000E-001 +1.1800000E+010 +1.1000000E+000 +4.0770000E+003 / PLOG / +1.0000000E+000 +6.0200000E+015 -4.9000000E-001 +8.4520000E+003 / PLOG / +1.0000000E+001 +7.5800000E+021 -2.1400000E+000 +1.4245000E+004 / PLOG / +1.0000000E+002 +2.2900000E+021 -1.8700000E+000 +1.7243000E+004 / DUP C4H8-1+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +7.8300000E+009 +1.1700000E+000 +1.4420000E+003 / PLOG / +1.0000000E-002 +3.3900000E+010 +1.0000000E+000 +1.8950000E+003 / PLOG / +1.0000000E-001 +3.7000000E+013 +1.4000000E-001 +4.1270000E+003 / PLOG / +1.0000000E+000 +4.5700000E+019 -1.5400000E+000 +9.0610000E+003 / PLOG / +1.0000000E+001 +8.5700000E+023 -2.6600000E+000 +1.4140000E+004 / PLOG / +1.0000000E+002 +1.3200000E+020 -1.4600000E+000 +1.5383000E+004 / DUP C4H8-1+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +1.8000000E+006 +1.7600000E+000 +5.9000000E+003 / PLOG / +1.0000000E-002 +3.4600000E+006 +1.6800000E+000 +6.1000000E+003 / PLOG / +1.0000000E-001 +4.0200000E+008 +1.1000000E+000 +7.5740000E+003 / PLOG / +1.0000000E+000 +1.2100000E+016 -9.9000000E-001 +1.3175000E+004 / PLOG / +1.0000000E+001 +7.1400000E+027 -4.2300000E+000 +2.3319000E+004 / PLOG / +1.0000000E+002 +1.0000000E+033 -5.4900000E+000 +3.1922000E+004 / DUP C4H8-1+H<=>PC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +1.3500000E+015 -2.8100000E+000 +1.5700000E+003 / PLOG / +1.0000000E-002 +5.2000000E+016 -2.9700000E+000 +1.9920000E+003 / PLOG / +1.0000000E-001 +1.9100000E+021 -3.9700000E+000 +4.6360000E+003 / PLOG / +1.0000000E+000 +1.9000000E+031 -6.4600000E+000 +1.1968000E+004 / PLOG / +1.0000000E+001 +2.1000000E+040 -8.6000000E+000 +2.1058000E+004 / PLOG / +1.0000000E+002 +1.4400000E+037 -7.2100000E+000 +2.4896000E+004 / DUP C4H8-1+H<=>PC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +4.3300000E+020 -4.1600000E+000 -2.6300000E+002 / PLOG / +1.0000000E-002 +1.7800000E+022 -4.3300000E+000 +1.8600000E+002 / PLOG / +1.0000000E-001 +1.9800000E+026 -5.1800000E+000 +2.5180000E+003 / PLOG / +1.0000000E+000 +3.7800000E+032 -6.6300000E+000 +7.2650000E+003 / PLOG / +1.0000000E+001 +8.7900000E+034 -6.9100000E+000 +1.0952000E+004 / PLOG / +1.0000000E+002 +7.8000000E+028 -4.7900000E+000 +1.0355000E+004 / DUP C4H8-1+H<=>SC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +4.0700000E+022 -4.5100000E+000 -7.7100000E+002 / PLOG / +1.0000000E-002 +3.9000000E+024 -4.7800000E+000 -3.4000000E+001 / PLOG / +1.0000000E-001 +2.0300000E+029 -5.8100000E+000 +2.9700000E+003 / PLOG / +1.0000000E+000 +3.5300000E+034 -6.9500000E+000 +7.5250000E+003 / PLOG / +1.0000000E+001 +1.1900000E+034 -6.4200000E+000 +9.8100000E+003 / PLOG / +1.0000000E+002 +1.3700000E+026 -3.7900000E+000 +8.0120000E+003 / DUP C4H8-1+H<=>SC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +3.5200000E+012 -2.1500000E+000 +1.4660000E+003 / PLOG / +1.0000000E-002 +1.0200000E+014 -2.2800000E+000 +1.7990000E+003 / PLOG / +1.0000000E-001 +1.1600000E+018 -3.1300000E+000 +4.0490000E+003 / PLOG / +1.0000000E+000 +5.2200000E+027 -5.5300000E+000 +1.0963000E+004 / PLOG / +1.0000000E+001 +4.3300000E+037 -7.9200000E+000 +2.0354000E+004 / PLOG / +1.0000000E+002 +2.2200000E+036 -7.0600000E+000 +2.5203000E+004 / DUP C4H8-2+H<=>C2H4+C2H5 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +8.9600000E+006 +1.8600000E+000 +6.2090000E+003 / PLOG / +1.0000000E-002 +1.9200000E+007 +1.7700000E+000 +6.4430000E+003 / PLOG / +1.0000000E-001 +3.9700000E+009 +1.1100000E+000 +8.0970000E+003 / PLOG / +1.0000000E+000 +3.0100000E+017 -1.0900000E+000 +1.4023000E+004 / PLOG / +1.0000000E+001 +1.8800000E+029 -4.3300000E+000 +2.4297000E+004 / PLOG / +1.0000000E+002 +5.1500000E+033 -5.3900000E+000 +3.2601000E+004 / C4H8-2+H<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +6.3900000E+009 +1.2900000E+000 +1.8340000E+003 / PLOG / +1.0000000E-002 +2.6000000E+010 +1.1200000E+000 +2.2670000E+003 / PLOG / +1.0000000E-001 +2.4800000E+013 +2.9000000E-001 +4.4560000E+003 / PLOG / +1.0000000E+000 +2.9100000E+019 -1.3900000E+000 +9.3650000E+003 / PLOG / +1.0000000E+001 +6.1300000E+023 -2.5300000E+000 +1.4463000E+004 / PLOG / +1.0000000E+002 +1.2300000E+020 -1.3500000E+000 +1.5762000E+004 / C4H8-2+H<=>PC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +3.9000000E+014 -2.5500000E+000 +1.7290000E+003 / PLOG / +1.0000000E-002 +1.4100000E+016 -2.7100000E+000 +2.1330000E+003 / PLOG / +1.0000000E-001 +4.3100000E+020 -3.6900000E+000 +4.7190000E+003 / PLOG / +1.0000000E+000 +4.0300000E+030 -6.1700000E+000 +1.2020000E+004 / PLOG / +1.0000000E+001 +5.1900000E+039 -8.3300000E+000 +2.1137000E+004 / PLOG / +1.0000000E+002 +5.1700000E+036 -6.9800000E+000 +2.5063000E+004 / C4H8-2+H<=>SC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +8.3400000E+021 -4.2100000E+000 -6.0200000E+002 / PLOG / +1.0000000E-002 +6.7900000E+023 -4.4600000E+000 +8.2000000E+001 / PLOG / +1.0000000E-001 +2.8500000E+028 -5.4700000E+000 +3.0030000E+003 / PLOG / +1.0000000E+000 +5.4500000E+033 -6.6100000E+000 +7.5590000E+003 / PLOG / +1.0000000E+001 +2.3300000E+033 -6.1100000E+000 +9.8930000E+003 / PLOG / +1.0000000E+002 +3.2700000E+025 -3.5100000E+000 +8.1450000E+003 / C4H8-1+H<=>C4H8-2+H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +2.9800000E+007 +1.8600000E+000 +3.5750000E+003 / PLOG / +1.0000000E-002 +6.1100000E+007 +1.7700000E+000 +3.7940000E+003 / PLOG / +1.0000000E-001 +4.7800000E+009 +1.2400000E+000 +5.1520000E+003 / PLOG / +1.0000000E+000 +1.0200000E+015 -2.5000000E-001 +9.2330000E+003 / PLOG / +1.0000000E+001 +6.5100000E+020 -1.8200000E+000 +1.4806000E+004 / PLOG / +1.0000000E+002 +4.4400000E+019 -1.3700000E+000 +1.7409000E+004 / DUP C4H8-1+H<=>C4H8-2+H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +1.5500000E+004 +2.3200000E+000 +7.0490000E+003 / PLOG / +1.0000000E-002 +2.3600000E+004 +2.2700000E+000 +7.1770000E+003 / PLOG / +1.0000000E-001 +6.6000000E+005 +1.8600000E+000 +8.2010000E+003 / PLOG / +1.0000000E+000 +1.1500000E+012 +1.1000000E-001 +1.2789000E+004 / PLOG / +1.0000000E+001 +8.8000000E+023 -3.1700000E+000 +2.2546000E+004 / PLOG / +1.0000000E+002 +3.7200000E+031 -5.1600000E+000 +3.2234000E+004 / DUP SC4H9<=>PC4H9 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +9.6000000E+037 -1.1040000E+001 +3.8840000E+004 / PLOG / +1.0000000E-002 +6.0500000E+040 -1.1260000E+001 +3.9461000E+004 / PLOG / +1.0000000E-001 +1.6400000E+047 -1.2490000E+001 +4.3112000E+004 / PLOG / +1.0000000E+000 +6.5300000E+055 -1.4270000E+001 +5.0351000E+004 / PLOG / +1.0000000E+001 +2.1300000E+056 -1.3710000E+001 +5.4866000E+004 / PLOG / +1.0000000E+002 +6.0200000E+045 -1.0070000E+001 +5.3399000E+004 / PC4H9<=>C2H4+C2H5 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +3.4400000E+034 -8.1000000E+000 +2.8397000E+004 / PLOG / +1.0000000E-002 +1.1100000E+039 -9.0500000E+000 +3.1891000E+004 / PLOG / +1.0000000E-001 +7.7400000E+042 -9.7800000E+000 +3.5771000E+004 / PLOG / +1.0000000E+000 +7.4700000E+043 -9.6700000E+000 +3.8722000E+004 / PLOG / +1.0000000E+001 +2.0600000E+039 -7.9700000E+000 +3.8955000E+004 / PLOG / +1.0000000E+002 +1.4800000E+029 -4.7100000E+000 +3.5950000E+004 / PC4H9<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +3.7100000E+025 -5.8100000E+000 +3.4965000E+004 / PLOG / +1.0000000E-002 +1.8500000E+027 -6.0100000E+000 +3.5481000E+004 / PLOG / +1.0000000E-001 +2.4600000E+032 -7.1600000E+000 +3.8637000E+004 / PLOG / +1.0000000E+000 +2.0500000E+042 -9.6100000E+000 +4.6415000E+004 / PLOG / +1.0000000E+001 +4.9800000E+048 -1.0970000E+001 +5.4456000E+004 / PLOG / +1.0000000E+002 +2.2300000E+042 -8.6800000E+000 +5.6601000E+004 / SC4H9<=>C2H4+C2H5 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +8.3000000E+025 -5.7500000E+000 +3.9343000E+004 / PLOG / +1.0000000E-002 +4.1200000E+027 -5.9400000E+000 +3.9859000E+004 / PLOG / +1.0000000E-001 +5.5700000E+032 -7.1000000E+000 +4.3029000E+004 / PLOG / +1.0000000E+000 +4.5400000E+042 -9.5400000E+000 +5.0839000E+004 / PLOG / +1.0000000E+001 +1.0600000E+049 -1.0900000E+001 +5.8899000E+004 / PLOG / +1.0000000E+002 +9.9400000E+042 -8.7000000E+000 +6.1203000E+004 / SC4H9<=>C3H6+CH3 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS PLOG / +1.0000000E-003 +2.8900000E+040 -9.7600000E+000 +3.3601000E+004 / PLOG / +1.0000000E-002 +1.8000000E+044 -1.0500000E+001 +3.7007000E+004 / PLOG / +1.0000000E-001 +2.5100000E+046 -1.0730000E+001 +4.0237000E+004 / PLOG / +1.0000000E+000 +4.7400000E+044 -9.8500000E+000 +4.1841000E+004 / PLOG / +1.0000000E+001 +3.7900000E+037 -7.4400000E+000 +4.0604000E+004 / PLOG / +1.0000000E+002 +4.7900000E+026 -4.0100000E+000 +3.6898000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ C4H71-1OH+H<=>PC4H8OH-1 +4.2679497E+012 +4.9275069E-001 +4.4445766E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 NC3H7CHO+H<=>PC4H8OH-1 +9.8000000E+010 +1.1920556E+000 +8.7855658E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C2H3OH+C2H5<=>PC4H8OH-1 +3.0000000E+006 +1.8344228E+000 +7.3379231E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C4H8-1+OH<=>PC4H8OH-2 +2.1000000E+006 +1.8058436E+000 -3.2923340E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 !\COMMENT !*2*0.75 C4H71-1OH+H<=>PC4H8OH-2 +1.6000000E+010 +1.1140330E+000 +4.3892377E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C4H72-1OH+H<=>PC4H8OH-2 +2.7000000E+011 -1.3433162E-001 +1.5846588E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C3H6+CH2OH<=>PC4H8OH-3 +7.0000000E+003 +2.4268073E+000 +7.0635143E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C4H71-4OH+H<=>PC4H8OH-3 +1.5000000E+011 +8.8281162E-001 +2.7506294E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 SC4H8OH-1<=>PC4H8OH-3 +2.9000000E+008 +1.3771432E+000 +3.7865971E+004 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C3H6+CH2OH<=>PC4H8OH-4 +7.0000000E+003 +2.4268073E+000 +7.0635143E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C4H71-4OH+H<=>PC4H8OH-4 +1.5000000E+011 +8.8281162E-001 +2.7506294E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 SC4H8OH-1<=>PC4H8OH-4 +2.9000000E+008 +1.3771432E+000 +3.7865971E+004 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 NC3H7CHO+H<=>PC4H9O +4.7000000E+009 +1.4346938E+000 +4.3578901E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 NC3H7+CH2O<=>PC4H9O +5.0000000E+003 +2.4251635E+000 +3.2388952E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C4H71-2OH+H<=>SC4H8OH-2 +1.4000000E+008 +1.5155021E+000 +2.1884142E+002 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C2H5COCH3+H<=>SC4H8OH-2 +7.0000000E+007 +1.8013421E+000 +1.3223122E+004 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C4H8-1+OH<=>SC4H8OH-1 +7.0000000E+005 +1.8018819E+000 -3.2902438E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 !\COMMENT !*2*0.25 C2H3OH+C2H5<=>SC4H8OH-1 +6.4000000E+006 +1.6708958E+000 +1.0270243E+004 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C4H8-2+OH<=>SC4H8OH-3 +1.4000000E+006 +1.8018819E+000 -3.2902438E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 !\COMMENT !*2*0.25*2 SC3H5OH+CH3<=>SC4H8OH-3 +6.4000000E+006 +1.6708958E+000 +1.0270243E+004 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C2H5COCH3+H<=>SC4H9O +2.7000000E+007 +1.7563257E+000 +6.2061519E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C2H5CHO+CH3<=>SC4H9O +1.2000000E+004 +2.2838256E+000 +7.9781023E+003 !\AUTHOR: !\REF:J. ZA¡ä DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519¨C526 C4H71-4OH+OH<=>C4H64,2-1OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH C4H71-4OH+HO2<=>C4H64,2-1OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH !___________________________________________________________________________________________________________ !\REACTIONCLASS: \PC4H8OH-2_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ PC4H8OH-2+O2<=>PC4H8OH-2O2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PC4H8OH-2O2<=>SQC4H8OP +2.9100000E+012 -2.2600000E-001 +2.2300000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PC4H8OH-2O2<=>C4H72-1OH+HO2 +3.6400000E+014 -7.1100000E-001 +3.2710000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PC4H8OH-2O2<=>C4H71-1OH+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SQC4H8OP=>C2H5CHO+CH2O+OH +5.3600000E+012 -8.0000000E-002 +1.0790000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PC4H8OH-2O2<=>NC4KET21OH+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: !DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH SC4H8OH-1 SYSTEM) C4H72-1OH+OH<=>C4H64,2-1OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3692000E+002 !\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 +2.6900000E+006 +2.2000000E+000 -4.3692000E+002 !\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 +1.7250000E-001 +4.0000000E+000 +1.2103000E+004 !\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 +2.3000000E-001 +4.0000000E+000 +1.2103000E+004 !\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 +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH C4H71-1OH+HO2<=>C4H63,1-1OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH C4H64,2-1OH<=>C4H6+OH +7.0350000E+016 -1.0120000E+000 +3.6070000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028¨C2055 C4H63,1-1OH<=>C4H5OH-13+H +7.7220000E+012 +4.8800000E-001 +4.3940000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028¨C2055 C4H5OH-13<=>C4H5-N+OH +5.6100000E+021 -1.6120000E+000 +1.0600000E+005 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028¨C2055 C4H5OH-13<=>C2H3+CH2CHO +2.8160000E+024 -2.3810000E+000 +9.0130000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028¨C2055 NC4KET21OH+OH<=>C2H4COCH2OH+H2O +8.4500000E+011 +0.0000000E+000 -2.2800000E+002 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+HO2<=>C2H4COCH2OH+H2O2 +2.0000000E+011 +0.0000000E+000 +8.6980000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+O<=>C2H4COCH2OH+OH +3.0700000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+H<=>C2H4COCH2OH+H2 +4.4600000E+006 +2.0000000E+000 +3.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+O2<=>C2H4COCH2OH+HO2 +1.5500000E+013 +0.0000000E+000 +4.1970000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+CH3<=>C2H4COCH2OH+CH4 +1.7400000E+000 +3.4600000E+000 +3.6800000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+CH3O<=>C2H4COCH2OH+CH3OH +1.4500000E+011 +0.0000000E+000 +2.7710000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+CH3O2<=>C2H4COCH2OH+CH3O2H +2.0000000E+012 +0.0000000E+000 +1.5250000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+C2H3<=>C2H4COCH2OH+C2H4 +3.0000000E+011 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET21OH+C2H5<=>C2H4COCH2OH+C2H6 +3.0000000E+010 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS C2H4COCH2OH<=>CH3CHCO+CH2OH +9.4400000E+029 -4.9300000E+000 +3.8330000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC4H9<=>C3H6+CH3 PC4H8OH-2O2<=>SQC4H7OHP-4 +1.4390000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:SHARMA SQC4H7OHP-4<=>CY(CCCO)COH+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) SQC4H7OHP-4=>OH+HOCH2CHO+C2H4 +3.0800000E+008 +1.5000000E+000 +2.3500000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) CY(CCCO)COH+H=>C2H4+HOCH2CO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+O=>C2H4+HOCH2CO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+OH=>C2H4+HOCH2CO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+HO2=>C2H4+HOCH2CO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+CH3=>C2H4+HOCH2CO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+CH3O2=>C2H4+HOCH2CO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+H=>CH2O+CH2CCH2OH+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+O=>CH2O+CH2CCH2OH+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+OH=>CH2O+CH2CCH2OH+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+HO2=>CH2O+CH2CCH2OH+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+CH3=>CH2O+CH2CCH2OH+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CY(CCCO)COH+CH3O2=>CH2O+CH2CCH2OH+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE HOCH2CO<=>CH2OH+CO +1.0700000E+012 +6.3000000E-001 +1.6900000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CO<=>CH3+CO SQC4H7OHP-4+O2<=>SQC4H7OHP-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 SQC4H7OHP-4O2<=>C4H6OHOOH1-4-3+HO2 +1.4400000E+007 +1.3800000E+000 +2.8900000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 SQC4H7OHP-4O2<=>NC4KET24OH-1+OH +5.7900000E+001 +2.9000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 C4H6OHOOH1-4-3=>C2H3CHO+CH2OH+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 C4H6OHOOH1-4-3=>HOCH2CHO+C2H3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 NC4KET24OH-1=>CH2O+HOCH2COCH2+OH +1.5000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 HOCH2CHO+O2<=>HOCH2CO+HO2 +3.0100000E+013 +0.0000000E+000 +3.9150000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+O<=>HOCH2CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+H<=>HOCH2CO+H2 +1.3100000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+OH<=>HOCH2CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+HO2<=>HOCH2CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+CH3<=>HOCH2CO+CH4 +7.0800000E-004 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+CH3O2<=>HOCH2CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+CH3CO3<=>HOCH2CO+CH3CO3H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !___________________________________________________________________________________________________________ !\REACTIONCLASS: \SC4H8OH-1_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ SC4H8OH-1+O2<=>SC4H8OH-1O2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-1O2<=>PQC4H8OS +9.3000000E+010 -3.6000000E-002 +2.2890000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-1O2<=>NC4KET12OH+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PQC4H8OS=>C2H5CHO+CH2O+OH +6.7000000E+039 -8.3800000E+000 +2.2782000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PQC4H8OS=>C2H5+HO2CH2CHO +2.6700000E+034 -6.6300000E+000 +2.2672000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-1O2<=>C4H71-2OH+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF:DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH PC4H8OH-2 SYSTEM) SC4H8OH-1O2<=>PQC4H7OHS-3 +1.3600000E+007 +1.3000000E+000 +1.8200000E+004 !\AUTHOR: !\REF:SHARMA PQC4H7OHS-3<=>CCY(COCC)OH+OH +2.5900000E+009 +6.9000000E-001 +1.6000000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) PQC4H7OHS-3=>OH+CH2O+SC3H5OH +1.2300000E+009 +1.3000000E+000 +2.4900000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) C4H71-2OH+OH<=>C4H63,1-2OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH C4H71-2OH+HO2<=>C4H63,1-2OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH C4H63,1-2OH<=>C4H612+OH +7.0350000E+016 -1.0120000E+000 +3.6070000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028¨C2055 NC4KET12OH+H<=>C2H5CHOHCO+H2 +1.0000000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. NC4KET12OH+OH<=>C2H5CHOHCO+H2O +1.7000000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. NC4KET12OH+O<=>C2H5CHOHCO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. NC4KET12OH+HO2<=>C2H5CHOHCO+H2O2 +9.5000000E+003 +2.7000000E+000 +1.1520000E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. NC4KET12OH+CH3<=>C2H5CHOHCO+CH4 +1.4200000E-003 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. NC4KET12OH+C2H5<=>C2H5CHOHCO+C2H6 +7.3600000E+004 +2.0000000E+000 +5.9170900E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. NC4KET12OH+CH3O<=>C2H5CHOHCO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. NC4KET12OH+CH3O2<=>C2H5CHOHCO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. NC4KET12OH+O2<=>C2H5CHOHCO+HO2 +9.0300000E+013 +0.0000000E+000 +4.3320000E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. NC4KET12OH+C2H3<=>C2H5CHOHCO+C2H4 +3.2560000E+005 +2.0000000E+000 +3.9656900E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. NC4KET12OH+C2H5O<=>C2H5CHOHCO+C2H5OH +6.0300000E+011 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. C2H5CHOHCO<=>C3H6OH1-1+CO +5.7800000E+014 +0.0000000E+000 +1.6843510E+004 !\AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265¨C286. C3H6OH1-1<=>C2H5CHO+H +8.9810000E+011 +2.7100000E-001 +3.2990000E+004 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. C2H3OH+CH3<=>C3H6OH1-1 +2.0400000E+040 -8.2500000E+000 +2.4214000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7 DUP C2H3OH+CH3<=>C3H6OH1-1 +1.6600000E+021 -3.1700000E+000 +1.0241000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7 DUP CCY(COCC)OH+H=>OH+C2H3COCH3+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+O=>OH+C2H3COCH3+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+OH=>OH+C2H3COCH3+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+HO2=>OH+C2H3COCH3+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3=>OH+C2H3COCH3+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3O2=>OH+C2H3COCH3+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+H=>OH+SC3H5CHO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+O=>OH+SC3H5CHO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+OH=>OH+SC3H5CHO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+HO2=>OH+SC3H5CHO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3=>OH+SC3H5CHO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3O2=>OH+SC3H5CHO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+H=>C2H3OH+CH3CO+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+O=>C2H3OH+CH3CO+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+OH=>C2H3OH+CH3CO+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+HO2=>C2H3OH+CH3CO+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3=>C2H3OH+CH3CO+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3O2=>C2H3OH+CH3CO+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+H=>HCO+SC3H5OH+H2 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+O=>HCO+SC3H5OH+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+OH=>HCO+SC3H5OH+H2O +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+HO2=>HCO+SC3H5OH+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3=>HCO+SC3H5OH+CH4 +2.0000000E+011 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE CCY(COCC)OH+CH3O2=>HCO+SC3H5OH+CH3O2H +1.0000000E+013 +0.0000000E+000 +1.9000000E+004 !\AUTHOR: !\REF:WESTBROOK ESTIMATE PQC4H7OHS-3+O2<=>PQC4H7OHS-3O2 +1.7440000E+014 -8.1600000E-001 -5.3650000E+002 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 PQC4H7OHS-3O2<=>NC4KET13OH-2+OH +1.0900000E+004 +2.4000000E+000 +1.9900000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 NC4KET13OH-2=>CH3CHO+HOCHCHO+OH +1.0500000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 PQC4H7OHS-3O2<=>C4H7O2-1,3OOH +2.9100000E+012 -2.2600000E-001 +2.2300000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PQC4H7OHS-3O2<=>C4H6OHOOH1-3-4+HO2 +3.6400000E+014 -7.1100000E-001 +3.2710000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PQC4H7OHS-3O2<=>C4H6OHOOH2-2-1+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. C4H7O2-1,3OOH=>C3KET12+CH2O+OH +5.3600000E+012 -8.0000000E-002 +1.0790000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. C4H7O2-1,3OOH=>HO2CH2CHO+CH3CHO+OH +6.7000000E+039 -8.3800000E+000 +2.2782000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. PQC4H7OHS-3O2<=>NC4KET24OH-3+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. HOCHCHO+O<=>CHOCHO+OH +1.4600000E-003 +4.7300000E+000 +1.7270000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O HOCHCHO+OH<=>CHOCHO+H2O +5.8100000E-003 +4.2800000E+000 -3.5600000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O HOCHCHO+H<=>CHOCHO+H2 +9.4500000E+002 +3.1400000E+000 +8.7011000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O HOCHCHO+HO2<=>CHOCHO+H2O2 +6.4700000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O HOCHCHO+CH3<=>CHOCHO+CH4 +2.0350000E+000 +3.5700000E+000 +7.7210000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O HOCHCHO+CH3O2<=>CHOCHO+CH3O2H +3.2360000E-007 +5.3000000E+000 +1.0533100E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O C4H6OHOOH1-3-4=>CH2O+PC3H4OH-3+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 C4H6OHOOH2-2-1=>CH2O+PC3H4OH-1+OH +1.5000000E+016 +0.0000000E+000 +4.2000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 NC4KET24OH-3=>CH2O+CH3COCHOH+OH +1.5000000E+016 +0.0000000E+000 +4.3000000E+004 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 PC3H4OH-3<=>C2H3CHO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-3<=>C3H5O +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-3<=>CH2CCH2OH +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-3+O2<=>C2H3CHO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-1<=>CH3CHCO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-1<=>PC3H4OH-2 +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS PC3H4OH-1+O2<=>CH3CHCO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS CH3COCHOH<=>CH3COCHO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS CH3COCHOH<=>CH3COCH2O +5.4800000E+045 -1.1630000E+001 +4.4328000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS CH3COCHOH+O2<=>CH3COCHO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS !___________________________________________________________________________________________________________ !\REACTIONCLASS: \SC4H8OH-3_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ SC4H8OH-3+O2<=>SC4H8OH-3O2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-3O2<=>SQC4H8OS +2.9100000E+012 -2.2600000E-001 +2.2300000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-3O2<=>C4H71-3OH+HO2 +3.6400000E+014 -7.1100000E-001 +3.2710000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-3O2<=>C4H72-2OH+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SQC4H8OS=>CH3CHO+CH3CHO+OH +2.6800000E+013 -8.0000000E-002 +1.0790000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !*5 SC4H8OH-3O2<=>NC4KET23OH+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SC4H8OH-3O2<=>SQC4H7OHS-4 +1.4390000E+007 +1.4000000E+000 +2.0800000E+004 !\AUTHOR: !\REF:SHARMA SQC4H7OHS-4<=>CCY(COCC)OH+OH +2.4400000E+009 +7.8000000E-001 +1.8000000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) SQC4H7OHS-4=>OH+CH3CHO+C2H3OH +3.0800000E+008 +1.5000000E+000 +2.3500000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) C4H71-3OH+OH<=>C4H63,1-3OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH C4H71-3OH+HO2<=>C4H63,1-3OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH C4H72-2OH+OH<=>C4H63,1-3OH+H2O +2.0200000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH C4H72-2OH+HO2<=>C4H63,1-3OH+H2O2 +3.9100000E-001 +3.9700000E+000 +1.1702000E+004 !\AUTHOR: \REF:ANALOGY WITH C4H8-1+OH C4H63,1-3OH<=>C4H6+OH +7.0350000E+016 -1.0120000E+000 +3.6070000E+004 !\AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028¨C2055 NC4KET23OH+OH<=>CH3COCOHCH3+H2O +8.4500000E+011 +0.0000000E+000 -2.2800000E+002 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+HO2<=>CH3COCOHCH3+H2O2 +2.0000000E+011 +0.0000000E+000 +8.6980000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+O<=>CH3COCOHCH3+OH +3.0700000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+H<=>CH3COCOHCH3+H2 +4.4600000E+006 +2.0000000E+000 +3.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+O2<=>CH3COCOHCH3+HO2 +1.5500000E+013 +0.0000000E+000 +4.1970000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+CH3<=>CH3COCOHCH3+CH4 +1.7400000E+000 +3.4600000E+000 +3.6800000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+CH3O<=>CH3COCOHCH3+CH3OH +1.4500000E+011 +0.0000000E+000 +2.7710000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+CH3O2<=>CH3COCOHCH3+CH3O2H +2.0000000E+012 +0.0000000E+000 +1.5250000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+C2H3<=>CH3COCOHCH3+C2H4 +3.0000000E+011 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS NC4KET23OH+C2H5<=>CH3COCOHCH3+C2H6 +3.0000000E+010 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS CH3COHCO+CH3<=>CH3COCOHCH3 +1.2300000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS CH3COHCO+OH<=>SC2H4OH+CO2 +1.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS CH3COHCO+H<=>SC2H4OH+CO +4.4000000E+012 +0.0000000E+000 +1.4590000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS SQC4H7OHS-4+O2<=>SQC4H7OHS-4O2 +3.4330000E+016 -1.6270000E+000 +1.9870000E+002 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 SQC4H7OHS-4O2<=>NC4KET24OH-3+OH +5.7900000E+001 +2.9000000E+000 +1.7000000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 SQC4H7OHS-4O2<=>C4H7O2-1,3OOH +9.3000000E+010 -3.6000000E-002 +2.2890000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SQC4H7OHS-4O2<=>C4H6OHOOH1-2-3+HO2 +2.4400000E+013 -2.5300000E-001 +3.2590000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. SQC4H7OHS-4O2<=>NC4KET13OH-2+OH +1.4900000E+009 +1.0900000E-001 +4.1390000E+004 !\AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. C4H6OHOOH1-2-3=>CH2COHCHO+CH3+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 C4H6OHOOH1-2-3=>CH3CHO+SC2H2OH+OH +1.0500000E+016 +0.0000000E+000 +4.1600000E+004 !\AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 SC2H2OH+HCO<=>CH2COHCHO +1.8100000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+H<=>CH2COHCO+H2 +1.3400000E+013 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+O<=>CH2COHCO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+OH<=>CH2COHCO+H2O +9.2400000E+006 +1.5000000E+000 -9.6200000E+002 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+O2<=>CH2COHCO+HO2 +1.0050000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+HO2<=>CH2COHCO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+CH3<=>CH2COHCO+CH4 +2.6080000E+006 +1.7800000E+000 +5.9110000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+C2H3<=>CH2COHCO+C2H4 +1.7400000E+012 +0.0000000E+000 +8.4400000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+CH3O<=>CH2COHCO+CH3OH +1.0000000E+012 +0.0000000E+000 +3.3000000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS CH2COHCHO+CH3O2<=>CH2COHCO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS SC2H2OH+CO<=>CH2COHCO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS SC2H2OH<=>CH2CO+H +5.6900000E+052 -1.3380000E+001 +4.5049000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS SC2H2OH<=>HCCOH+H +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS SC2H2OH<=>C2H2OH +2.6500000E+036 -8.8600000E+000 +5.1019000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS SC2H2OH+O2<=>CH2CO+HO2 +5.2600000E+017 -1.6380000E+000 +8.6900000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS SC2H2OH+O2<=>HCCOH+HO2 +5.5120000E+003 +2.4950000E+000 -4.1400000E+002 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ C4H8-1+O<=>NC3H7+HCO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O C4H8-1+O=>CH2CO+C2H5+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O C4H8-1+O=>C2H5CHCO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O C4H8-2+O<=>CH3+C2H5CO +7.4500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O C4H8-2+O=>CH2CO+C2H5+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O C4H8-2+O=>C2H5CHCO+H+H +3.0500000E+006 +1.8800000E+000 +1.8300000E+002 !\AUTHOR: !\REF:ANALOGY WITH C3H6+O !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA !___________________________________________________________________________________________________________ SC4H9O2<=>C4H8-2+HO2 +7.2500000E+009 +8.0000000E-001 +2.9900000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) DUP SC4H9O2<=>C4H8-2+HO2 +1.7000000E+010 +6.7000000E-001 +3.0700000E+004 !\AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) DUP C4H8OOH1-2<=>C4H8-1+HO2 +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF:VILLANO !\COMMENT: QRRK PLOG / +1.0000000E-002 +1.0900000E+013 -1.3800000E+000 +9.1130000E+003 / PLOG / +1.0000000E-001 +2.9300000E+018 -2.6000000E+000 +1.3142000E+004 / PLOG / +1.0000000E+000 +7.8000000E+024 -4.0500000E+000 +1.8999000E+004 / PLOG / +2.0000000E+000 +1.7600000E+026 -4.3200000E+000 +2.0657000E+004 / PLOG / +5.0000000E+000 +7.8600000E+026 -4.3500000E+000 +2.2246000E+004 / PLOG / +1.0000000E+001 +1.7300000E+026 -4.0600000E+000 +2.2736000E+004 / PLOG / +3.0000000E+001 +1.3900000E+023 -3.0400000E+000 +2.2032000E+004 / PLOG / +5.0000000E+001 +1.4500000E+021 -2.4300000E+000 +2.1227000E+004 / C4H8-1+HO2<=>C4H8OOH2-1 +1.4600000E-001 +3.4500000E+000 +5.7980000E+003 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218¨C10225 PLOG / +1.3300000E-002 +9.7400000E+005 +4.1000000E-001 +7.5700000E+003 / PLOG / +1.0000000E+000 +8.4300000E+014 -1.7600000E+000 +1.2124000E+004 / PLOG / +1.0000000E+001 +1.8200000E+020 -3.0300000E+000 +1.6135000E+004 / PLOG / +1.0000000E+002 +8.7900000E+017 -2.0400000E+000 +1.7111000E+004 / C4H8-1+HO2<=>C4H8O1-2+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218¨C10225 PLOG / +1.3300000E-002 +2.9600000E+003 +2.4500000E+000 +1.2199000E+004 / PLOG / +1.0000000E+000 +1.6900000E+010 +5.1000000E-001 +1.6606000E+004 / PLOG / +1.0000000E+001 +2.1900000E+017 -1.4800000E+000 +2.2209000E+004 / PLOG / +1.0000000E+002 +2.7300000E+021 -2.5100000E+000 +2.7857000E+004 / C4H8OOH2-1<=>C4H8O1-2+OH +3.9200000E+006 +1.6500000E+000 +1.2124000E+004 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218¨C10225 PLOG / +1.3300000E-002 +2.7500000E+022 -4.3900000E+000 +1.2349000E+004 / PLOG / +1.0000000E+000 +2.4400000E+029 -5.9000000E+000 +1.7573000E+004 / PLOG / +1.0000000E+001 +1.5200000E+030 -5.8400000E+000 +1.9702000E+004 / PLOG / +1.0000000E+002 +1.9300000E+020 -2.6600000E+000 +1.6454000E+004 / C4H8-2+HO2<=>C4H8OOH2-3 +9.5500000E+003 +2.5800000E+000 +1.0347000E+004 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218¨C10225 PLOG / +1.3300000E-002 +2.5300000E+012 -1.2700000E+000 +1.0098000E+004 / PLOG / +1.0000000E+000 +1.3400000E+011 -4.8000000E-001 +8.4800000E+003 / PLOG / +1.0000000E+001 +1.9300000E+017 -2.0400000E+000 +1.2122000E+004 / PLOG / +1.0000000E+002 +4.4500000E+019 -2.4500000E+000 +1.4812000E+004 / C4H8-2+HO2<=>C4H8O2-3+OH +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218¨C10225 PLOG / +1.3300000E-002 +7.6500000E+005 +1.9262200E+000 +1.0745000E+004 / PLOG / +1.0000000E+000 +1.7900000E+008 +1.2508900E+000 +1.2370000E+004 / PLOG / +1.0000000E+001 +1.7500000E+015 -7.4000000E-001 +1.7220000E+004 / PLOG / +1.0000000E+002 +8.3700000E+020 -2.2831400E+000 +2.2838000E+004 / C4H8OOH2-3<=>C4H8O2-3+OH +1.0500000E+010 +6.8000000E-001 +1.1964000E+004 !\AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218¨C10225 PLOG / +1.3300000E-002 +3.0200000E+019 -3.5100000E+000 +9.7460000E+003 / PLOG / +1.0000000E+000 +6.3700000E+024 -4.5500000E+000 +1.3480000E+004 / PLOG / +1.0000000E+001 +1.3900000E+028 -5.2500000E+000 +1.6470000E+004 / PLOG / +1.0000000E+002 +1.5400000E+027 -4.6900000E+000 +1.7832000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\RO2 \A \N \EA !___________________________________________________________________________________________________________ C4H8-1+CH3O2<=>C4H8O1-2+CH3O +1.0000000E+012 +0.0000000E+000 +1.4340000E+004 !\AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975). C4H8-2+CH3O2<=>C4H8O2-3+CH3O +5.6200000E+011 +0.0000000E+000 +1.2310000E+004 !\AUTHOR: !\REF:IN ARAMCO (SEATTLE, AUGUST, 1988) !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C4H8-1\C4H8-2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C4H6 !\MECHCOMMENTS: KPS, 22/07/2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT?? !\MECHWARNINGS: C4H4O IS STILL BEING USED FOR FURAN/VINYL KETENE !\MECHWARNINGS: KPS, 03/08/2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C4H6<=>C4H5-I+H +5.7000000E+036 -6.2700000E+000 +1.1235300E+005 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H6<=>C4H5-N+H +5.3000000E+044 -8.6200000E+000 +1.2360800E+005 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H6<=>C4H4+H2 +2.5000000E+015 +0.0000000E+000 +9.4700000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: H2CC+C2H4<=>C4H6 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WARNING NO REFERENCE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C4H6+H<=>C4H5-N+H2 +1.3300000E+006 +2.5300000E+000 +1.2240000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H5-N+HO2<=>C4H6+O2 +6.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION C4H6+O<=>C4H5-N+OH +7.5000000E+006 +1.9000000E+000 +3.7400000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H6+OH<=>C4H5-N+H2O +6.2000000E+006 +2.0000000E+000 +3.4300000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H5-N+H2O2<=>C4H6+HO2 +1.2100000E+010 +0.0000000E+000 -5.9600000E+002 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION C4H6+CH3<=>C4H5-N+CH4 +2.0000000E+014 +0.0000000E+000 +2.2800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H6+C2H3<=>C4H5-N+C2H4 +5.0000000E+013 +0.0000000E+000 +2.2800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H6+C3H3<=>C4H5-N+C3H4-A +1.0000000E+013 +0.0000000E+000 +2.2500000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H6+C3H5-A<=>C4H5-N+C3H6 +1.0000000E+013 +0.0000000E+000 +2.2500000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H6+H<=>C4H5-I+H2 +6.6500000E+005 +2.5300000E+000 +9.2400000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H5-I+HO2<=>C4H6+O2 +6.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION C4H6+O<=>C4H5-I+OH +7.5000000E+006 +1.9000000E+000 +3.7400000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H6+OH<=>C4H5-I+H2O +3.1000000E+006 +2.0000000E+000 +4.3000000E+002 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H5-I+H2O2<=>C4H6+HO2 +1.2100000E+010 +0.0000000E+000 -5.9600000E+002 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION C4H6+CH3<=>C4H5-I+CH4 +1.0000000E+014 +0.0000000E+000 +1.9800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H6+C2H3<=>C4H5-I+C2H4 +2.5000000E+013 +0.0000000E+000 +1.9800000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H6+C3H3<=>C4H5-I+C3H4-A +5.0000000E+012 +0.0000000E+000 +1.9500000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H6+C3H5-A<=>C4H5-I+C3H6 +5.0000000E+012 +0.0000000E+000 +1.9500000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ C4H6+H<=>C2H4+C2H3 +1.4600000E+030 -4.3400000E+000 +2.1647000E+004 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. PLOG / +1.0000000E+000 +1.4600000E+030 -4.3400000E+000 +2.1647000E+004 / PLOG / +1.0000000E+001 +5.4500000E+030 -4.5100000E+000 +2.1877000E+004 / C4H6+H<=>C3H4-P+CH3 +2.0000000E+012 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. C4H6+H<=>C3H4-A+CH3 +2.0000000E+012 +0.0000000E+000 +7.0000000E+003 !\AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ C4H6+O<=>C2H2+C2H4O1-2 +1.0000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6+O<=>SC3H5CO+H +5.0000000E+007 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING THIS PATGHWAY IS NOT IN BASEMECH_2907_C7 C4H6+O<=>CH2CHCHCHO+H +4.5000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ C4H6+OH<=>C2H3CHO+CH3 +1.3700000E+012 +0.0000000E+000 -1.0400000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: TEST, 0525 KWZ C4H6+OH<=>C3H5-A+CH2O +1.3700000E+012 +0.0000000E+000 -1.0400000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: TEST, 0525 KWZ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA !___________________________________________________________________________________________________________ C4H6+HO2<=>C4H6O25+OH +1.2000000E+012 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6+HO2<=>C2H3CHOCH2+OH +4.8000000E+012 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C4H6O25<=>C4H4O+H2 +5.3000000E+012 +0.0000000E+000 +4.8500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C2H3CHOCH2<=>C4H6O23 +2.0000000E+014 +0.0000000E+000 +5.0600000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6O23<=>SC3H5CHO +1.9500000E+013 +0.0000000E+000 +4.9400000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6O23<=>C2H4+CH2CO +5.7500000E+015 +0.0000000E+000 +6.9300000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6O23<=>C2H2+C2H4O1-2 +1.0000000E+016 +0.0000000E+000 +7.5800000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \FURAN !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C4H4O<=>CO+C3H4-P +1.7800000E+015 +0.0000000E+000 +7.7500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: SHOULD BE UPDATED BASED ON KPS FURANS WORK C4H4O<=>C2H2+CH2CO +5.0100000E+014 +0.0000000E+000 +7.7500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: SHOULD BE UPDATED BASED ON KPS FURANS WORK !=========================================================================================================== !\ENDSUBSPECIES: FURAN !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C2H3+C2H2<=>C4H4+H +7.2000000E+013 -4.8000000E-001 +6.1000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: PLOG / +1.3200000E-002 +7.2000000E+013 -4.8000000E-001 +6.1000000E+003 / PLOG / +2.6300000E-002 +5.0000000E+014 -7.1000000E-001 +6.7000000E+003 / PLOG / +1.2000000E-001 +4.6000000E+016 -1.2500000E+000 +8.4000000E+003 / PLOG / +1.0000000E+000 +2.0000000E+018 -1.6800000E+000 +1.0600000E+004 / PLOG / +1.0000000E+001 +4.9000000E+016 -1.1300000E+000 +1.1800000E+004 / C2H3+C2H2<=>C4H5-N +1.1000000E+031 -7.1400000E+000 +5.6000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: PLOG / +1.3200000E-002 +1.1000000E+031 -7.1400000E+000 +5.6000000E+003 / PLOG / +2.6300000E-002 +1.1000000E+032 -7.3300000E+000 +6.2000000E+003 / PLOG / +1.2000000E-001 +2.4000000E+031 -6.9500000E+000 +5.6000000E+003 / PLOG / +1.0000000E+000 +9.3000000E+038 -8.7600000E+000 +1.2000000E+004 / PLOG / +1.0000000E+001 +8.1000000E+037 -8.0900000E+000 +1.3400000E+004 / C2H3+C2H2<=>C4H5-I +5.0000000E+034 -8.4200000E+000 +7.9000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: PLOG / +1.3200000E-002 +5.0000000E+034 -8.4200000E+000 +7.9000000E+003 / PLOG / +2.6300000E-002 +2.1000000E+036 -8.7800000E+000 +9.1000000E+003 / PLOG / +1.2000000E-001 +1.0000000E+037 -8.7700000E+000 +9.8000000E+003 / PLOG / +1.0000000E+000 +1.6000000E+046 -1.0980000E+001 +1.8600000E+004 / PLOG / +1.0000000E+001 +5.1000000E+053 -1.2640000E+001 +2.8800000E+004 / C2H3+C2H3<=>C4H6 +7.0000000E+057 -1.3820000E+001 +1.7629000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: THIS REACTION IS IN THE WRONG PLACE!! PLOG / +2.6300000E-002 +7.0000000E+057 -1.3820000E+001 +1.7629000E+004 / PLOG / +1.2000000E-001 +1.5000000E+052 -1.1970000E+001 +1.6056000E+004 / PLOG / +1.0000000E+000 +1.5000000E+042 -8.8400000E+000 +1.2483000E+004 / C2H3+C2H3<=>C4H5-I+H +1.5000000E+030 -4.9500000E+000 +1.2958000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: PLOG / +2.6300000E-002 +1.5000000E+030 -4.9500000E+000 +1.2958000E+004 / PLOG / +1.2000000E-001 +7.2000000E+028 -4.4900000E+000 +1.4273000E+004 / PLOG / +1.0000000E+000 +1.2000000E+022 -2.4400000E+000 +1.3654000E+004 / C2H3+C2H3<=>C4H5-N+H +1.1000000E+024 -3.2800000E+000 +1.2395000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: PLOG / +2.6300000E-002 +1.1000000E+024 -3.2800000E+000 +1.2395000E+004 / PLOG / +1.2000000E-001 +4.6000000E+024 -3.3800000E+000 +1.4650000E+004 / PLOG / +1.0000000E+000 +2.4000000E+020 -2.0400000E+000 +1.5361000E+004 / C4H5-N<=>C4H5-I +2.4000000E+060 -1.6080000E+001 +4.7500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: PLOG / +1.3200000E-002 +2.4000000E+060 -1.6080000E+001 +4.7500000E+004 / PLOG / +2.6300000E-002 +1.3000000E+062 -1.6380000E+001 +4.9600000E+004 / PLOG / +1.2000000E-001 +4.9000000E+066 -1.7260000E+001 +5.5400000E+004 / PLOG / +1.0000000E+000 +1.5000000E+067 -1.6890000E+001 +5.9100000E+004 / PLOG / +1.0000000E+001 +2.0000000E+060 -1.4460000E+001 +5.8600000E+004 / C4H4+H<=>C4H5-N +1.2000000E+051 -1.2570000E+001 +1.2300000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: PLOG / +1.3200000E-002 +1.2000000E+051 -1.2570000E+001 +1.2300000E+004 / PLOG / +2.6300000E-002 +4.2000000E+050 -1.2340000E+001 +1.2500000E+004 / PLOG / +1.2000000E-001 +1.1000000E+050 -1.1940000E+001 +1.3400000E+004 / PLOG / +1.0000000E+000 +1.3000000E+051 -1.1920000E+001 +1.6500000E+004 / PLOG / +1.0000000E+001 +6.2000000E+045 -1.0080000E+001 +1.5800000E+004 / C4H4+H<=>C4H5-I +6.1000000E+053 -1.3190000E+001 +1.4200000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: PLOG / +1.3200000E-002 +6.1000000E+053 -1.3190000E+001 +1.4200000E+004 / PLOG / +2.6300000E-002 +9.6000000E+052 -1.2850000E+001 +1.4300000E+004 / PLOG / +1.2000000E-001 +2.1000000E+052 -1.2440000E+001 +1.5500000E+004 / PLOG / +1.0000000E+000 +4.9000000E+051 -1.1920000E+001 +1.7700000E+004 / PLOG / +1.0000000E+001 +1.5000000E+048 -1.0580000E+001 +1.8800000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C4H5-N+H<=>C4H5-I+H +3.1000000E+026 -3.3500000E+000 +1.7423000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-N+H<=>C4H4+H2 +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-N+OH<=>C4H4+H2O +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-N+HCO<=>C4H6+CO +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-N+HO2=>C2H3+CH2CO+OH +6.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-N+O2<=>CH2CHCHCHO+O +3.0000000E+011 +2.9000000E-001 +1.1000000E+001 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-N+O2<=>HCO+C2H3CHO +9.2000000E+016 -1.3900000E+000 +1.0100000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-N+O2=>H+CO+C2H3CHO +5.1900000E+015 -1.2600000E+000 +3.3126200E+003 ! !\C2 C4H5-I+H<=>C4H4+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-I+H<=>C3H3+CH3 +2.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-I+OH<=>C4H4+H2O +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-I+HCO<=>C4H6+CO +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-I+HO2=>C2H3+CH2CO+OH +6.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-I+O2<=>CH2CO+CH2CHO +2.1600000E+010 +0.0000000E+000 +2.5000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-2<=>C4H5-I +1.5000000E+067 -1.6890000E+001 +5.9100000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-2+H<=>C4H5-I+H +3.1000000E+026 -3.3500000E+000 +1.7423000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-2+HO2=>OH+C2H2+CH3CO +8.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-2+O2<=>CH3CO+CH2CO +2.1600000E+010 +0.0000000E+000 +2.5000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-2+OH<=>CH2OH+C3H3 +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H5-2+O<=>CH2O+C3H3 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !___________________________________________________________________________________________________________ C4H6+C2H3=>C6H6+H2+H +5.6200000E+011 +0.0000000E+000 +3.2400000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H5-I+C2H2<=>FULVENE+H +9.7380000E+026 -3.7600000E+000 +2.1329000E+004 !\AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 !\COMMENT: C4H5-N+C2H2<=>FULVENE+H +1.7400000E+019 -1.8600000E+000 +1.2384000E+004 !\AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 !\COMMENT: C4H5-N+C2H2<=>C6H6+H +1.6000000E+016 -1.3300000E+000 +5.4000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H5-N+C2H3<=>C6H6+H2 +1.8400000E-013 +7.0700000E+000 -3.6110000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H5-2+C2H<=>C3H3+C3H3 +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ JAM6 !\COMMENT: C4H5-2+C2H2<=>C6H6+H +5.0000000E+014 +0.0000000E+000 +2.5000000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H5-2+C2H4<=>C5H6+CH3 +5.0000000E+014 +0.0000000E+000 +2.5000000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C4H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C4H612 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C4H612<=>C4H5-I+H +4.2000000E+015 +0.0000000E+000 +9.2600000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H612<=>C4H6 +3.0000000E+013 +0.0000000E+000 +6.5000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C3H3+CH3(+M)<=>C4H612(+M) +1.5000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: LOW / +2.6000000E+057 -1.1940000E+001 +9.7700000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.7500000E-001 +1.3410000E+003 +6.0000000E+004 +9.7700000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C4H612+H<=>C4H5-I+H2 +1.7000000E+005 +2.5000000E+000 +2.4900000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H612+CH3<=>C4H5-I+CH4 +7.0000000E+013 +0.0000000E+000 +1.8500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H612+O<=>C4H5-I+OH +1.8000000E+011 +7.0000000E-001 +5.8800000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H612+OH<=>C4H5-I+H2O +3.1000000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H_CAT_ISO \A \N \EA !___________________________________________________________________________________________________________ C4H612+H<=>C4H6+H +2.0000000E+013 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ C4H612+H<=>C3H4-A+CH3 +2.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H612+H<=>C3H4-P+CH3 +2.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ C4H612+O<=>CH2CO+C2H4 +1.2000000E+008 +1.6500000E+000 +3.2700000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C4H612 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C4H6-2 !\MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ/YL WORK !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- C4H6-2<=>C4H6 +3.0000000E+013 +0.0000000E+000 +6.5000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6-2<=>C4H612 +3.0000000E+013 +0.0000000E+000 +6.7000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6-2+H<=>C4H612+H +2.0000000E+013 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6-2+H<=>C4H5-2+H2 +3.4000000E+005 +2.5000000E+000 +2.4900000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6-2+H<=>CH3+C3H4-P +2.6000000E+005 +2.5000000E+000 +1.0000000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6-2<=>H+C4H5-2 +5.0000000E+015 +0.0000000E+000 +8.7300000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H6-2+CH3<=>C4H5-2+CH4 +1.4000000E+014 +0.0000000E+000 +1.8500000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C4H6-2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C4H4 !\MECHCOMMENTS: THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM. !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C4H3-I+H<=>C4H4 +3.4000000E+043 -9.0100000E+000 +1.2120000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C4H4+H<=>C4H3-N+H2 +6.6500000E+005 +2.5300000E+000 +1.2240000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H4+OH<=>C4H3-N+H2O +3.1000000E+007 +2.0000000E+000 +3.4300000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H4+H<=>C4H3-I+H2 +3.3300000E+005 +2.5300000E+000 +9.2400000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H4+OH<=>C4H3-I+H2O +1.5500000E+007 +2.0000000E+000 +4.3000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H4+CH3<=>C4H3-I+CH4 +5.0000000E+013 +0.0000000E+000 +1.9800000E+004 ! C4H4+CH3<=>C4H3-N+CH4 +1.0000000E+014 +0.0000000E+000 +2.2800000E+004 ! !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ C3H3+CH2<=>C4H4+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ C4H4+O<=>C3H3+HCO +6.0000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ C4H4+OH<=>CH2O+C3H3 +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ JAM !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C2H2+C2H(+M)<=>C4H3-N(+M) +8.3000000E+010 +8.9900000E-001 -3.6300000E+002 !\AUTHOR: !\REF: !\COMMENTS: LOW / +1.2400000E+031 -4.7180000E+000 +1.8710000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.0000000E+000 +1.0000000E+002 +5.6130000E+003 +1.3390000E+004 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 2.500 / C2H4 / 2.500 / !3RD BODY COLLIDER EFFICIENCIES C2H2+C2H(+M)<=>C4H3-I(+M) +8.3000000E+010 +8.9900000E-001 -3.6300000E+002 !\AUTHOR: !\REF: !\COMMENTS: LOW / +1.2400000E+031 -4.7180000E+000 +1.8710000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.0000000E+000 +1.0000000E+002 +5.6130000E+003 +1.3390000E+004 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 2.500 / C2H4 / 2.500 / !3RD BODY COLLIDER EFFICIENCIES C4H2+H<=>C4H3-N +1.1000000E+042 -8.7200000E+000 +1.5300000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H2+H<=>C4H3-I +1.1000000E+030 -4.9200000E+000 +1.0800000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-N<=>C4H3-I +4.1000000E+043 -9.4900000E+000 +5.3000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C4H3-N+H<=>C4H3-I+H +2.5000000E+020 -1.6700000E+000 +1.0800000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-N+H<=>C2H2+H2CC +6.3000000E+025 -3.3400000E+000 +1.0014000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-N+H<=>C4H4 +2.0000000E+047 -1.0260000E+001 +1.3070000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-N+H<=>C4H2+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-N+OH<=>C4H2+H2O +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-N+C2H3<=>C3H3+C3H3 +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\ JAM6 !\COMMENT: C3H3+CH<=>C4H3-I+H +5.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-I+H<=>C2H2+H2CC +2.8000000E+023 -2.5500000E+000 +1.0780000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-I+H<=>C4H2+H2 +6.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-I+OH<=>C4H2+H2O +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-I+O2<=>HCCO+CH2CO +7.8600000E+016 -1.8000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: C4H3-I+CH2<=>C3H4-A+C2H +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !___________________________________________________________________________________________________________ C4H4+C2H<=>L-C6H4+H +1.2000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING: NOT SURE ON REFERENCE C4H3-N+C2H2<=>L-C6H4+H +2.5000000E+014 -5.6000000E-001 +1.0600000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H3-N+C2H2<=>C-C6H4+H +6.9000000E+046 -1.0010000E+001 +3.0100000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H3-N+C2H2<=>C6H5 +9.6000000E+070 -1.7770000E+001 +3.1300000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H3-I+CH3<=>C5H6 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \MISCELLANEOUS \A \N \EA !___________________________________________________________________________________________________________ C3H3+HCCO<=>C4H4+CO +2.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C4H4 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C4H2 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ H2CC+C2H2(+M)<=>C4H4(+M) +3.5000000E+005 +2.0550000E+000 -2.4000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: LOW / +1.4000000E+060 -1.2599000E+001 +7.4170000E+003 / !LOW-PRESSURE-LIMIT TROE / +9.8000000E-001 +5.6000000E+001 +5.8000000E+002 +4.1640000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / C2H2 / 3.000 / C2H4 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ C2H2+C2H<=>C4H2+H +9.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H2+OH<=>H2C4O+H +6.6000000E+012 +0.0000000E+000 -4.1000000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H2+OH<=>CO+C3H3 +2.5800000E+019 -2.4400000E+000 +3.0340000E+003 !\AUTHOR: !\ PROC COMB INST 31 185-193 (2007) !\COMMENT: H2C4O+H<=>C2H2+HCCO +5.0000000E+013 +0.0000000E+000 +3.0000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: H2C4O+OH<=>CH2CO+HCCO +1.0000000E+007 +2.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !___________________________________________________________________________________________________________ C4H2+C2H<=>C6H2+H +9.6000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C4H2+C2H<=>C6H3 +4.5000000E+037 -7.6800000E+000 +7.1000000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C4H2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \NC3H7CHO !\MECHCOMMENTS: THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4/C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED. !\MECHCOMMENTS: NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ !\\WARNING: MATTEO PELUCCHI CHEMISTRY SHOULD BE INCORPORATED HERE? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ !NC3H7CHO+O2<=>NC3H7CO+HO2 1.200E+005 2.500 37560.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: !NC3H7CHO+OH<=>NC3H7CO+H2O 2.000E+006 1.800 -1300.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: !NC3H7CHO+H<=>NC3H7CO+H2 4.140E+009 1.120 2320.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: !NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: !NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+004 2.500 10200.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: !NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-003 4.620 3210.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: !NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: !NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.090E+004 2.500 10200.0 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: NC3H7CHO+O2<=>NC3H7CO+HO2 +3.0100000E+013 +0.0000000E+000 +3.9150000E+004 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+O<=>NC3H7CO+OH +5.9400000E+012 +0.0000000E+000 +1.8680000E+003 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+H<=>NC3H7CO+H2 +1.3100000E+005 +2.5800000E+000 +1.2200000E+003 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+OH<=>NC3H7CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+HO2<=>NC3H7CO+H2O2 +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+CH3<=>NC3H7CO+CH4 +7.0800000E-004 +4.5800000E+000 +1.9660000E+003 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:!ANALOGY TO CH3CHO NC3H7CHO+OH<=>C3H6CHO-3+H2O +5.5200000E+002 +3.1200000E+000 -1.1760000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 +3.4400000E+012 +5.0000000E-002 +1.7880000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H +3.4400000E+012 +5.0000000E-002 +1.7880000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: NC3H7CHO+OH<=>C3H6CHO-2+H2O +4.6800000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 +9.6400000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H +9.6400000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: NC3H7CHO+OH<=>C3H6CHO-1+H2O +5.2800000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 +2.3790000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H +2.3790000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMP \A \N \EA !___________________________________________________________________________________________________________ NC3H7CO<=>NC3H7+CO +1.0000000E+011 +0.0000000E+000 +9.6000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C2H5CHCO+H<=>C3H6CHO-3 +5.0000000E+012 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C2H3CHO+CH3<=>C3H6CHO-3 +1.2300000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C3H6CHO-1<=>C2H4+CH2CHO +7.4000000E+011 +0.0000000E+000 +2.1970000E+004 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95. !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \C2H5CHCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C2H5CHCO+OH<=>NC3H7+CO2 +3.7300000E+012 +0.0000000E+000 -1.0100000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C2H5CHCO+H<=>NC3H7+CO +4.4000000E+012 +0.0000000E+000 +1.4590000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C2H5CHCO+O<=>C3H6+CO2 +3.2000000E+012 +0.0000000E+000 -4.3700000E+002 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C2H5CHCO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \SC3H5CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ SC3H5CHO<=>C3H6+CO +3.9000000E+014 +0.0000000E+000 +6.9000000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: SC3H5CO+H<=>SC3H5CHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: CH2CHCHCHO+H<=>SC3H5CHO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: PITZ ESTIMATE !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ SC3H5CHO+OH<=>SC3H5CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:BILL ADDED !\COMMENT: SC3H5CHO+HO2<=>SC3H5CO+H2O2 +1.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: SC3H5CHO+CH3<=>SC3H5CO+CH4 +3.9800000E+012 +0.0000000E+000 +8.7000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: SC3H5CHO+O<=>SC3H5CO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: SC3H5CHO+O2<=>SC3H5CO+HO2 +4.0000000E+013 +0.0000000E+000 +3.7600000E+004 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: SC3H5CHO+H<=>SC3H5CO+H2 +2.6000000E+012 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: SC3H5CHO+C2H3<=>SC3H5CO+C2H4 +1.1100000E+000 +3.5000000E+000 +4.6820000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: SC3H5CHO+H<=>CH2CHCHCHO+H2 +1.7000000E+005 +2.5000000E+000 +2.4900000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: SC3H5CHO+O<=>CH2CHCHCHO+OH +5.2400000E+011 +7.0000000E-001 +5.8840000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: SC3H5CHO+OH<=>CH2CHCHCHO+H2O +4.4600000E+006 +2.0720000E+000 +1.0510000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: SC3H5CHO+CH3<=>CH2CHCHCHO+CH4 +2.1000000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: SC3H5CHO+C2H3<=>CH2CHCHCHO+C2H4 +2.2100000E+000 +3.5000000E+000 +4.6820000E+003 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ SC3H5CHO+H<=>CH3+C2H3CHO +4.0000000E+021 -2.3900000E+000 +1.1180000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: SC3H5CHO+H<=>C3H6+HCO +4.0000000E+021 -2.3900000E+000 +1.1180000E+004 !\AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C3H5-S+CO<=>SC3H5CO +5.0000000E+012 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: CH2CHCHCHO<=>C3H5-A+CO +6.1000000E+005 +9.2000000E-001 -1.1200000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: SPECIES HAS BEEN RENAMED CH2CHCHCHO+O2<=>C2H3CHO+HOCO +1.2000000E+036 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: SPECIES HAS BEEN RENAMED !=========================================================================================================== !\ENDSUBSPECIES: \SC3H5CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \C2H3COCH3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C2H3COCH3+OH<=>CH3CHO+CH3CO +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C2H3COCH3+OH=>CH2CO+C2H3+H2O +5.1000000E+011 +0.0000000E+000 +1.1920000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C2H3COCH3+HO2=>CH2CHO+CH3CO+OH +6.0300000E+009 +0.0000000E+000 +7.9490000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C2H3COCH3+HO2=>CH2CO+C2H3+H2O2 +8.5000000E+012 +0.0000000E+000 +2.0460000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C2H3COCH3+CH3O2=>CH2CHO+CH3CO+CH3O +3.9700000E+011 +0.0000000E+000 +1.7050000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: C2H3COCH3+CH3O2=>CH2CO+C2H3+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.7580000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C2H3COCH3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \NC3H7CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C2H5COCH3 !\MECHCOMMENTS: KPS, 22/07/2015 THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 INTERMEDIATES. IS THERE ANY REQUIREMENT TO HAVE IT IN? !\MECHCOMMENTS: KPS HAS MORE DETAILED CHEMISTRY FOR C2H3COCH3 (METHYL VINYL KETONE) IN HIS FURANS MECHANISMS. !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ !\\WARNING: REACTION CLASS MISSING? !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ C2H5COCH3+OH<=>CH2CH2COCH3+H2O +7.5500000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\COMMENT: C2H5COCH3+O<=>CH2CH2COCH3+OH +2.2500000E+013 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: C2H5COCH3+H<=>CH2CH2COCH3+H2 +9.1600000E+006 +2.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: C2H5COCH3+O2<=>CH2CH2COCH3+HO2 +2.0500000E+013 +0.0000000E+000 +5.1310000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 +3.1900000E+001 +3.1700000E+000 +7.1720000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4600000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\COMMENT: C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.9380000E+004 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\COMMENT: C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 +5.0000000E+011 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 +5.0000000E+010 +0.0000000E+000 +1.3400000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: C2H5COCH3+OH<=>CH3CHCOCH3+H2O +8.4500000E+011 +0.0000000E+000 -2.2800000E+002 !\AUTHOR: !\REF:ANALOGY TO C2H5COC2H5+OH<=>PRODUCTS; CURRAN 1995 !\COMMENT: C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 +2.0000000E+011 +0.0000000E+000 +8.6980000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+O<=>CH3CHCOCH3+OH +3.0700000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+H<=>CH3CHCOCH3+H2 +4.4600000E+006 +2.0000000E+000 +3.2000000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+O2<=>CH3CHCOCH3+HO2 +1.5500000E+013 +0.0000000E+000 +4.1970000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 +1.7400000E+000 +3.4600000E+000 +3.6800000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH +1.4500000E+011 +0.0000000E+000 +2.7710000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H +2.0000000E+012 +0.0000000E+000 +1.5250000E+004 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 +3.0000000E+011 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 +3.0000000E+010 +0.0000000E+000 +8.6000000E+003 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+OH<=>C2H5COCH2+H2O +5.1000000E+011 +0.0000000E+000 +1.1920000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: C2H5COCH3+HO2<=>C2H5COCH2+H2O2 +2.3800000E+004 +2.5500000E+000 +1.4690000E+004 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+O<=>C2H5COCH2+OH +5.0000000E+012 +0.0000000E+000 +5.9620000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: C2H5COCH3+H<=>C2H5COCH2+H2 +9.3000000E+012 +0.0000000E+000 +6.3570000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: C2H5COCH3+O2<=>C2H5COCH2+HO2 +2.0500000E+013 +0.0000000E+000 +4.9150000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+CH3<=>C2H5COCH2+CH4 +1.6200000E+011 +0.0000000E+000 +9.6300000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH +2.1700000E+011 +0.0000000E+000 +4.6600000E+003 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H +3.0100000E+012 +0.0000000E+000 +1.7580000E+004 !\AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 +6.1500000E+010 +0.0000000E+000 +4.2780000E+003 !\AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 +5.0000000E+010 +0.0000000E+000 +1.1600000E+004 !\AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_DECOMP \A \N \EA !___________________________________________________________________________________________________________ C2H3COCH3+H<=>CH3CHCOCH3 +5.0000000E+012 +0.0000000E+000 +1.2000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\COMMENT: CH3CHCO+CH3<=>CH3CHCOCH3 +1.2300000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\COMMENT: C2H5COCH2<=>CH2CO+C2H5 +1.0000000E+014 +0.0000000E+000 +3.5000000E+004 !\AUTHOR: !\REF: WKM 19/ 04/ 2010 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2 \A \N \EA !___________________________________________________________________________________________________________ CH3CHCOCH3+O2<=>CH3CHOOCOCH3 +1.0000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 !\COMMENT: CH3CHOOCOCH3<=>CH2CHOOHCOCH3 +8.9000000E+012 +0.0000000E+000 +2.9700000E+004 !\AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 !\COMMENT: C2H3COCH3+HO2<=>CH2CHOOHCOCH3 +7.0000000E+010 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C2H5COCH3 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \C4 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C5 !\MODCOMMENTS: !\MODWARNINGS: KPS, 22/07/2015. WHEN COMBINING JBs PENTANE MECAHNISMS WITH CWs IC4H8 MECHANISMS I NOTICED THAT BOTH AUTHORS APPEAR TO HAVE UNIQUE AND DUPLICATE !\MODWARNINGS: CHEMICAL KINETICS FOR THE SPECIES "\AC5H10". THEREFORE, I HAVE SEPERATED THE C5 ALKENES/DIENES !\MODWARNINGS: AC5H10\BC5H10\CC5H10\B13DE2M INTO SEPERATE SUBMECHANISMS. I HAVE ALSO MOVED JBs AC5H10 KINETICS INTO CWs AC5H10 MECHANISM !\MODWARNINGS: PLEASE SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" TO FIND THIS. !\MODWARNINGS: THERE ARE ALSO OTHER REASONS WHY I HAVE DONE THIS RELATED TO THE FACT !\MODWARNINGS: RELATING TO THE FACT THAT THESE ISOMERS COULD BE IMPORTANT FOR GASOLINE SURROGATES AS THEY ARE REQUIRED TO ACCURATELY PREDICT !\MODWARNINGS: THE DISTILLATION CURVE (HOW MUCH FUEL HAS EVAPORATED AT A GIVEN TEMPERATURE) OF REAL FUELS. !\MODWARNINGS: FOR THIS REASON, IT IS LIKELY THAT A REAL GASOLINE SURROGATE NEEDS AT LEAST: !\MODWARNINGS: HEPTANE/OCTANE/TOLUENE/IC4H8/C5H10/C2H5OH AND DI-ISOBUTYLENE MECHANISMS TO PREDICT BOTH THE EVAPORATION AND CHEMICAL KINETICS !\MODWARNINGS: OF REAL FUELS. !\MODWARNINGS: KPS, 22/07/2015. SOME REACTIONS HAVE BEEN INCORPORATED INTO THIS MECHANISM FROM KWs C6/C7 MECHANISM. THERE ARE SOME "FLOATING" SPECIES AND REACTIONS IN C5/C6/C7 ALKANES. !\MODWARNINGS: MODELLERS NEED TO DISCUSS. !\MODWARNINGS: SPECIES "C5H81-3" IS 1,3-PENTADIENE. THIS SPECIES IS ALREADY IN AROMATIC MECAHNISM. MODELLERS NEED TO DISCUSS. !\MODWARNINGS: JB, 06/10/2015. 2- AND 3-PENTANONE SUBMECHANISMS INCLUDED. !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \NC5H12 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA !___________________________________________________________________________________________________________ !\\WARNING: KPS, NEED TO DISCUSS THESE SPECIES AND REACTIONS WITH JB C5H81-3+OH<=>CH2O+C4H71-3 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: C5H81-3+OH<=>C2H3CHO+C2H5 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: C5H81-3+OH<=>CH3CHO+C3H5-S +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: C4H7O1-4<=>CH2O+C3H5-A +1.3260000E+021 -2.3490000E+000 +2.5084000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: !16_03 !C4H8-1+OH<=>SC4H8OH-1 6.534E+015 -1.240 -71.0 !\AUTHOR: JB !\REF: J. ZADOR, A. W. JASPER, J. A. MILLER, PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040-11053 !\COMMENT: FIRST HPL TERM IN HIGH T FIT FOR HYDROXYL ADDITION TO PROP !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \NC5H12 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C5H10-1\C5H10-2 !\MECHCOMMENTS: KPS, 22/07/2015 THERE SEVERAL REASONS WHY I HAVE ADDED THE C5-ENES AS SUBMECHANISMS !\MECHCOMMENTS: 1) SO THEY CAN BE EASILY RECOGNISED/SEPERATED FROM OXIDATION PATHWAYS !\MECHCOMMENTS: 2. THEY ARE COMPONENTS OF GASOLINES AND GOOD MODEL COMPONENTS FOR GASOLINE SURROGATES, AND SO UPDATING THEIR CHEMISTRY WITH MORE DETAIL BASED ON !\MECHCOMMENTS: CWs IC4H8 MECHANISM COULD BE WORTHWILE, AS THEY ARE REQUIRED TO ACCURATELY MODEL THE DISTILLATION CURVE OF A REAL FUEL AND CAN BE USED AS !\MECHCOMMENTS: SENSITIVITY INDUCING COMPONENT AS THEIR RON IS NOT EQUAL MON. 1-PENTENE IS ALSO A GOOD CANDIDATE FOR SURROGATE FUELS. !\MECHWARNINGS: KPS, 22/07/215 JB HAD PATHWAYS FORMING AC5H10 AND ITs DERIVATIVES IN HIS PENTANE MECHANISM !\MECHWARNINGS: THE SPECIES AC5H9-A2 APPEARS TO HAVE 4 REACTIONS IN JBs PENTANES BUT NO FORMATION PATHWAYS. !\MECHWARNINGS: CWZ APPEARS TO HAVE MUCH MORE DETAILED CHEMISTRY FOR AC5H10 SO WE NEED TO DISCUSS C5H10 ISOMERS AS SEPERATE SUBMECHANISMS !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \E_UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C5H10-1<=>C2H5+C3H5-A +9.8640000E+021 -2.0860000E+000 +7.5060000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !ANALOGY WITH C3H5-A+CH3 C4H71-3+CH3(+M)<=>C5H10-2(+M) +1.0000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: !\REF: !\COMMENTS: LOW / +3.9100000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1180000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ !\SITE: \PRIMARY C5H10-1+O2<=>C5H91-5+HO2 +3.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+O<=>C5H91-5+OH +9.8000000E+005 +2.4300000E+000 +4.7500000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+H<=>C5H91-5+H2 +6.6500000E+005 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+OH<=>C5H91-5+H2O +5.2700000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+HO2<=>C5H91-5+H2O2 +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+CH3<=>C5H91-5+CH4 +4.5210000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+CH3O<=>C5H91-5+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+CH3O2<=>C5H91-5+CH3O2H +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+O2<=>C5H92-5+HO2 +3.0000000E+013 +0.0000000E+000 +5.2290000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+O<=>C5H92-5+OH +9.8000000E+005 +2.4300000E+000 +4.7500000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+H<=>C5H92-5+H2 +6.6510000E+005 +2.5400000E+000 +6.7560000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+OH<=>C5H92-5+H2O +5.2700000E+009 +9.7000000E-001 +1.5860000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+HO2<=>C5H92-5+H2O2 +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+CH3<=>C5H92-5+CH4 +4.5210000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+CH3O<=>C5H92-5+CH3OH +2.1700000E+011 +0.0000000E+000 +6.4580000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+CH3O2<=>C5H92-5+CH3O2H +2.3800000E+004 +2.5500000E+000 +1.6490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !\SITE: \SECONDARY C5H10-1+O2<=>C5H91-4+HO2 +2.0000000E+013 +0.0000000E+000 +4.9640000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+O<=>C5H91-4+OH +5.5100000E+005 +2.4500000E+000 +2.8300000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+H<=>C5H91-4+H2 +1.3000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+OH<=>C5H91-4+H2O +4.6700000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+HO2<=>C5H91-4+H2O2 +9.6400000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+CH3<=>C5H91-4+CH4 +1.5100000E+000 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+CH3O<=>C5H91-4+CH3OH +1.4500000E+011 +0.0000000E+000 +4.5710000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+CH3O2<=>C5H91-4+CH3O2H +9.6400000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !\SITE: \ALLYLIC_PRIMARY C5H10-2+O2<=>C5H91-3+HO2 +3.3000000E+012 +0.0000000E+000 +3.9900000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+O<=>C5H91-3+OH +4.4100000E+005 +2.4200000E+000 +3.1500000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+H<=>C5H91-3+H2 +1.7300000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+OH<=>C5H91-3+H2O +3.1200000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+HO2<=>C5H91-3+H2O2 +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+CH3<=>C5H91-3+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+CH3O<=>C5H91-3+CH3OH +9.0000000E+001 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+CH3O2<=>C5H91-3+CH3O2H +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !\SITE: \ALLYLIC_SECONDARY C5H10-1+O2<=>C5H91-3+HO2 +2.2000000E+012 +0.0000000E+000 +3.7220000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+O<=>C5H91-3+OH +6.6000000E+005 +2.4300000E+000 +1.2100000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+H<=>C5H91-3+H2 +3.3760000E+005 +2.3600000E+000 +2.0700000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+OH<=>C5H91-3+H2O +2.7640000E+004 +2.6400000E+000 -1.9190000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+HO2<=>C5H91-3+H2O2 +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+CH3<=>C5H91-3+CH4 +3.6900000E+000 +3.3100000E+000 +4.0020000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+CH3O<=>C5H91-3+CH3OH +4.0000000E+001 +2.9000000E+000 +8.6090000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-1+CH3O2<=>C5H91-3+CH3O2H +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+O2<=>C5H92-4+HO2 +2.2000000E+012 +0.0000000E+000 +3.7220000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+O<=>C5H92-4+OH +9.9000000E+005 +2.4300000E+000 +1.2100000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+H<=>C5H92-4+H2 +3.3760000E+005 +2.3600000E+000 +2.0700000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+OH<=>C5H92-4+H2O +2.7640000E+004 +2.6400000E+000 -1.9190000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+HO2<=>C5H92-4+H2O2 +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+CH3<=>C5H92-4+CH4 +3.6900000E+000 +3.3100000E+000 +4.0020000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+CH3O<=>C5H92-4+CH3OH +4.0000000E+001 +2.9000000E+000 +8.6090000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H10-2+CH3O2<=>C5H92-4+CH3O2H +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !___________________________________________________________________________________________________________ !\REACTIONCLASS: \E_RADICAL_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ C4H6+CH3<=>C5H91-3 +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H81-3+H<=>C5H91-3 +2.5000000E+011 +5.1000000E-001 +2.6200000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C3H6+C2H3<=>C5H91-4 +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C2H4+C3H5-A<=>C5H91-5 +1.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H81-3+H<=>C5H92-4 +4.2400000E+011 +5.1000000E-001 +1.2300000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C2H4+C3H5-S<=>C5H92-5 +2.0000000E+011 +0.0000000E+000 +7.8000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !___________________________________________________________________________________________________________ !\REACTIONCLASS: \PEROXYL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C5H9O1-3+OH<=>C5H91-3+HO2 +6.0880000E+015 -1.0700000E+000 +1.5720000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H9O1-3+CH3O<=>C5H91-3+CH3O2 +5.9460000E+017 -1.6500000E+000 +2.0480000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H9O1-3+C2H5O<=>C5H91-3+C2H5O2 +3.8930000E+014 -7.2000000E-001 +1.8330000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H9O2-4+OH<=>C5H92-4+HO2 +7.0270000E+015 -1.2400000E+000 +1.5890000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H9O2-4+CH3O<=>C5H92-4+CH3O2 +6.8630000E+017 -1.8200000E+000 +2.0650000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H9O2-4+C2H5O<=>C5H92-4+C2H5O2 +4.4930000E+014 -8.9000000E-001 +1.8490000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ C5H9O1-3<=>C2H3CHO+C2H5 +3.1310000E+019 -1.8500000E+000 +1.0670000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H9O1-3<=>C2H5CHO+C2H3 +1.4170000E+018 -1.5600000E+000 +2.3340000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H9O2-4<=>SC3H5CHO+CH3 +5.9830000E+015 -1.1300000E+000 +9.9410000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! C5H9O2-4<=>CH3CHO+C3H5-S +1.0730000E+022 -2.6600000E+000 +2.9650000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C5H10-1\C5H10-2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CC5H10\BC5H10 !\MECHCOMMENTS: !\MECHWARNINGS: KPS, 22/07/2015 REACTION CLASS \E_RADICAL_BETA_SCISSION IS EMPTY !\MECHWARNINGS: KPS, 22/07/2015 WHEN COMBINING JBs PENTANE WITH CWs ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS !\MECHWARNINGS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED !\MECHWARNINGS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWs AND SEPERATED THEM INTO THEIR REACTION CLASSES MEANING THAT SOME REACTIONS !\MECHWARNINGS: HAVE BEEN REMOVED FROM THIS SUBMECHANISM. EACH RATE CONSTANT IS COMMENTED !\MECHWARNINGS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWs KINETICS ARE MUCH MORE DETAILED. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \E_UNIMOL \A \N \EA !___________________________________________________________________________________________________________ BC5H10<=>C4H72-2+CH3 +1.2170000E+023 -1.9260000E+000 +1.0140000E+005 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10<=>IC4H7+CH3 +2.6100000E+019 -1.0170000E+000 +7.9020000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !ANALOGY WITH C3H5-A+CH3 C4H71-3+CH3(+M)<=>CC5H10(+M) +1.0000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: !\REF: !\COMMENTS: LOW / +3.9100000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1180000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ !\SITE: \PRIMARY CC5H10+H<=>CC5H9-A+H2 +3.9000000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+OH<=>CC5H9-A+H2O +1.4000000E+008 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+HO2<=>CC5H9-A+H2O2 +2.8920000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+CH3<=>CC5H9-A+CH4 +4.5300000E+000 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+CH3O<=>CC5H9-A+CH3OH +4.3500000E+011 +0.0000000E+000 +4.5710000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+CH3O2<=>CC5H9-A+CH3O2H +2.8920000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !\SITE: \ALLYLIC_PRIMARY BC5H10+H<=>AC5H9-C+H2 +3.4600000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+H<=>CC5H9-B+H2 +1.7300000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+OH<=>AC5H9-C+H2O +6.2400000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+OH<=>CC5H9-B+H2O +3.1200000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+HO2<=>AC5H9-C+H2O2 +1.9280000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+HO2<=>CC5H9-B+H2O2 +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+CH3<=>AC5H9-C+CH4 +4.4200000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+CH3<=>CC5H9-B+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+CH3O<=>AC5H9-C+CH3OH +1.8000000E+002 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+CH3O<=>CC5H9-B+CH3OH +9.0000000E+001 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+CH3O2<=>AC5H9-C+CH3O2H +1.9280000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! BC5H10+CH3O2<=>CC5H9-B+CH3O2H +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !\SITE: \ALLYLIC_TERTIARY CC5H10+H<=>CC5H9-B+H2 +2.6500000E+006 +2.2000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+OH<=>CC5H9-B+H2O +6.1400000E+002 +3.2000000E+000 -3.5000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+HO2<=>CC5H9-B+H2O2 +1.8100000E+003 +2.5000000E+000 +7.1540000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+CH3<=>CC5H9-B+CH4 +4.6130000E+000 +3.1000000E+000 +2.3300000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+CH3O<=>CC5H9-B+CH3OH +1.0000000E+001 +2.8500000E+000 +5.2310000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+CH3O2<=>CC5H9-B+CH3O2H +1.8100000E+003 +2.5000000E+000 +7.1540000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !___________________________________________________________________________________________________________ !\REACTIONCLASS: \WADDINGTON \A \N \EA !___________________________________________________________________________________________________________ BC5H10+OH<=>IC3H7+CH3CHO +2.0000000E+010 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! CC5H10+OH<=>IC4H9+CH2O +2.0000000E+010 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !___________________________________________________________________________________________________________ !\REACTIONCLASS: \PEROXYL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ CC5H9-B+HO2<=>CC5H9O-B+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: CC5H9-B+CH3O2<=>CC5H9O-B+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: CC5H9-B+C2H5O2<=>CC5H9O-B+C2H5O +9.6400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ AC5H9-D<=>AC5H9-A2 +1.1130000E+012 +0.0000000E+000 +3.1700000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \BC5H10\CC5H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \AC5H10 !\MECHCOMMENTS: AC5H10 SUBMECH CONTAINS B13DE2M (BUTA-1,3-DIENE-2-METHYL OR 2-METHYL-1,3-BUTADIENE AS A SUBMECH BELOW !\MECHCOMMENTS: IF SIMULATING IC4H10, AC5H10 SUBMECHANISM IN C5-MODULE IS NECESSARY ALONG WITH B13DE2M SUBMECH. !\MECHWARNINGS: KPS, 22/07/2015 WHEN COMBINING JBs PENTANE WITH CWs ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS !\MECHWARNINGS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED !\MECHWARNINGS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWs AND SEPERATED THEM INTO THEIR REACTION CLASSED. EACH RATE CONSTANT IS COMMENTED !\MECHWARNINGS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWs KINETICS ARE MUCH MORE DETAILED. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ AC5H10<=>C3H5-T+C2H5 +8.9220000E+024 -2.4090000E+000 +1.0050000E+005 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 IC4H7+CH3(+M)<=>AC5H10(+M) +1.5000000E+014 -3.2000000E-001 -2.6230000E+002 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 LOW / +5.8650000E+060 -1.2810000E+001 +6.2500000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1180000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ AC5H10+H<=>AC5H9-A2+H2 +1.7300000E+005 +2.5000000E+000 +2.4920000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+O<=>AC5H9-A2+OH +3.7000000E+005 +2.5600000E+000 -1.1300000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+OH<=>AC5H9-A2+H2O +3.1200000E+006 +2.0000000E+000 -2.9800000E+002 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+HO2<=>AC5H9-A2+H2O2 +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+CH3<=>AC5H9-A2+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+CH3O2<=>AC5H9-A2+CH3O2H +9.6390000E+003 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+CH3O<=>AC5H9-A2+CH3OH +9.0000000E+001 +2.9500000E+000 +1.1990000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+H<=>AC5H9-C+H2 +3.3760000E+005 +2.3600000E+000 +2.0700000E+002 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+OH<=>AC5H9-C+H2O +2.7640000E+004 +2.6400000E+000 -1.9190000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+HO2<=>AC5H9-C+H2O2 +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+CH3<=>AC5H9-C+CH4 +3.6900000E+000 +3.3100000E+000 +4.0020000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+CH3O2<=>AC5H9-C+CH3O2H +4.8200000E+003 +2.5500000E+000 +1.0530000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+CH3O<=>AC5H9-C+CH3OH +4.0000000E+001 +2.9000000E+000 +8.6090000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+H<=>AC5H9-D+H2 +1.9500000E+006 +2.4000000E+000 +4.4710000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+OH<=>AC5H9-D+H2O +7.0100000E+007 +1.6100000E+000 -3.5000000E+001 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+CH3<=>AC5H9-D+CH4 +2.2700000E+000 +3.4600000E+000 +5.4810000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+HO2<=>AC5H9-D+H2O2 +1.4500000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+CH3O<=>AC5H9-D+CH3OH +2.1800000E+011 +0.0000000E+000 +4.5710000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+CH3O2<=>AC5H9-D+CH3O2H +1.4500000E+004 +2.6000000E+000 +1.3910000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ AC5H9-A2<=>C3H4-A+C2H5 +1.9830000E+020 -1.6300000E+000 +5.9240000E+004 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: B13DE2M+H<=>AC5H9-C +4.0000000E+013 +0.0000000E+000 +1.3000000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: C4H612+CH3<=>AC5H9-C +1.7600000E+004 +2.4800000E+000 +6.1300000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250?275. EXTERNAL CH3 ATOM ADDITION TO PROPENE B13DE2M+H<=>AC5H9-D +2.5000000E+011 +5.1000000E-001 +2.6200000E+003 !\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 +1.2200000E+012 +6.4000000E-001 +2.9370000E+004 !\AUTHOR: !\REF:CURRAN IJCK, 2006, 38, 250-275. !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ !\\WARNING: DUPLICATED KINETICS AC5H10+OH<=>SC4H9+CH2O +2.0000000E+010 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 AC5H10+O<=>SC4H9+HCO +7.2300000E+005 +2.3400000E+000 -1.0500000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+O<=>IC3H7+CH3CO +7.2300000E+005 +2.3400000E+000 -1.0500000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H10+O<=>IC4H9+HCO +7.2300000E+005 +2.3400000E+000 -1.0500000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_RO2 \A \N \EA !___________________________________________________________________________________________________________ !\\WARNING: DUPLICATED REACTIONS THESE ARE NO DUPLICATES, BUT WE ALL NEED TO DISCUSS COMBINING THESE REACTIONS AC5H9-C+HO2<=>AC5H9O-C+OH +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 AC5H9-C+CH3O2<=>AC5H9O-C+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 AC5H9-C+C2H5O2<=>AC5H9O-C+C2H5O +9.6400000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: KPS, THIS REACTION IS FROM JBs PENTANE CH3CHO+C3H5-T<=>AC5H9O-C +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\\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 +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: AC5H9-C+CH3O2<=>B2E2M1OJ+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: CH2O+C4H72-2<=>B2E2M1OJ +8.8000000E+003 +2.4800000E+000 +6.1000000E+003 !\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: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \AC5H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \B13DE2M !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C2H3+C3H5-T<=>B13DE2M +8.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: H+B13DE2MJ<=>B13DE2M +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ B13DE2M+H<=>B13DE2MJ+H2 +3.6440000E+005 +2.4550000E+000 +4.3612000E+003 !\AUTHOR: !\REF: !\COMMENT: B13DE2M+O2<=>B13DE2MJ+HO2 +5.9600000E+019 -1.6700000E+000 +4.6192100E+004 !\AUTHOR: !\REF: !\COMMENT: B13DE2M+OH<=>B13DE2MJ+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: !\REF: !\COMMENT: B13DE2M+HO2<=>B13DE2MJ+H2O2 +3.0700000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: !\COMMENT: B13DE2M+CH3<=>B13DE2MJ+CH4 +2.2100000E+000 +3.5000000E+000 +5.6750000E+003 !\AUTHOR: !\REF: !\COMMENT: B13DE2M+CH3O2<=>B13DE2MJ+CH3O2H +7.6800000E-002 +4.4030000E+000 +1.3547200E+004 !\AUTHOR: !\REF: !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C2H3+C3H4-A<=>B13DE2MJ +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\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 +4.2400000E+011 +5.1000000E-001 +1.2300000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE B13DE2M+H<=>CC5H9-A +2.5000000E+011 +5.1000000E-001 +2.6200000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE B12DE3M+H<=>CC5H9-B +4.2400000E+011 +5.1000000E-001 +1.2300000E+003 !\AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE C2H3+C3H6<=>CC5H9-A +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\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 +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\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 +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: CC5H9-B+CH3O2<=>B2E3M1OJ+CH3O +7.0000000E+012 +0.0000000E+000 -1.0000000E+003 !\AUTHOR: !\REF: !\COMMENT: CH2O+IC4H7-I1<=>B2E3M1OJ +8.8000000E+003 +2.4800000E+000 +6.1000000E+003 !\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 !\MECHCOMMENTS: KPS, 22/07/2015 NOT SURE WHY THIS IS INCLUDED IN MECHANISM AS THERE ARE NO OBVIOUS FORMATION PATHWAYS !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ TC4H8CHO<=>IC3H5CHO+CH3 +1.0000000E+013 +0.0000000E+000 +2.6290000E+004 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\COMMENT: TC4H8CHO<=>IC4H8+HCO +8.5200000E+012 +0.0000000E+000 +2.0090000E+004 !\AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ TC4H8CHO+O2<=>O2C4H8CHO +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: O2C4H8CHO<=>O2HC4H8CO +2.1600000E+011 +0.0000000E+000 +1.5360000E+004 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: IC4H8O2H-T+CO<=>O2HC4H8CO +1.5000000E+011 +0.0000000E+000 +4.8090000E+003 !\AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \TC4H8CHO !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \C5 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C6 !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: \NC6H14 \C6H12-1 \C6H12-2 \C6H12-3 \NC5H11CHO \C6H10-15 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C6H101-5 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C6H101-5<=>C3H5-A+C3H5-A +4.9000000E+022 -2.0600000E+000 +6.3355500E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING PLOG / +1.0000000E+000 +5.0700000E+047 -9.7000000E+000 +7.2680000E+004 / PLOG / +4.0000000E+000 +4.2200000E+039 -7.3000000E+000 +6.9390000E+004 / PLOG / +1.0000000E+001 +2.1200000E+035 -6.0000000E+000 +6.7620000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C6H101-5+H<=>C6H9-A+H2 +6.7520000E+005 +2.3600000E+000 +2.0700000E+002 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING C6H101-5+O2<=>C6H9-A+HO2 +4.0000000E+014 +0.0000000E+000 +3.8890000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING C6H101-5+O<=>C6H9-A+OH +1.3200000E+006 +2.4300000E+000 +1.2100000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING C6H101-5+OH<=>C6H9-A+H2O +5.5280000E+004 +2.6400000E+000 -1.9190000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING C6H101-5+CH3<=>C6H9-A+CH4 +7.3800000E+000 +3.3100000E+000 +4.0020000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C4H6+C2H3<=>C6H9-A +8.8000000E+005 +2.5000000E+000 +6.1300000E+003 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ C6H101-5+H=>C3H4-A+C3H5-A+H2 +1.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING C6H101-5+H<=>C3H5-A+C3H6 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C6H101-5 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\COMMENTS: !\WARNINGS: !\END_KINETICS_MODULE: \C6 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \AROMATIC !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CORE_TO_AROMATIC_LINKERS !\MECHCOMMENTS: THESE REACTIONS MAY FORM A LINK BETWEEN THE C2/C3/C4 MECHANISM AND THE AROMATIC MECHANISM. THEY ARE STANDALONE WITHIN AROMATIC MODULE, BUT ARE REQUIRED IF ADDING AROMATIC CHEMISTRY TO THE CORE MECHANISM. !\MECHCOMMENTS: PROBABLY NEED A BETTER NAME FOR THIS SUBMECH. !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \MISC \A \N \EA !___________________________________________________________________________________________________________ L-C6H4+H<=>C-C6H4+H +1.4000000E+054 -1.1700000E+001 +3.4500000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C-C6H4+H<=>C6H5 +2.4000000E+060 -1.3660000E+001 +2.9500000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: L-C6H4+H<=>C6H5 +1.7000000E+078 -1.9720000E+001 +3.1400000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C6H3+H<=>L-C6H4 +3.4000000E+043 -9.0100000E+000 +1.2120000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: L-C6H4+H<=>C6H3+H2 +1.3300000E+006 +2.5300000E+000 +9.2400000E+003 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: L-C6H4+OH<=>C6H3+H2O +3.1000000E+006 +2.0000000E+000 +4.3000000E+002 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C6H2+H<=>C6H3 +1.1000000E+030 -4.9200000E+000 +1.0800000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C6H3+H<=>C6H2+H2 +3.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C6H3+OH<=>C6H2+H2O +4.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: C6H3+H<=>C4H2+C2H2 +2.8000000E+023 -2.5500000E+000 +1.0780000E+004 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CORE_TO_AROMATIC_LINKERS !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C6H6 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C6H5+H(+M)<=>C6H6(+M) +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WANG ET AL. C&F, 110: 173. 1994 !\COMMENT: LOW / +6.6000000E+075 -1.6300000E+001 +7.0000000E+003 / !LOW-PRESSURE-LIMIT TROE / +1.0000000E+000 +1.0000000E-001 +5.8490000E+002 +6.1130000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES FULVENE<=>C6H6 +2.9500000E+031 -4.9700000E+000 +8.8470000E+004 !\AUTHOR: !\REF:PITZ2001 !\COMMENT: FULVENE<=>C6H5+H +8.5110000E+024 -2.5050000E+000 +1.1333000E+005 !\AUTHOR: !\REF:10ATM/MILLER&KLIPPENSTEIN, J.PHYS.CHEM.A, 2003, PP. 7783-7799 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_CAT_ISO \A \N \EA !___________________________________________________________________________________________________________ C6H6+H<=>FULVENE+H +8.4300000E+032 -4.9500000E+000 +5.1244000E+004 !\AUTHOR: !\REF: 1997BUR/DVI505-514 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C6H6+H<=>C6H5+H2 +2.5000000E+014 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: C6H6+O2<=>C6H5+HO2 +6.3000000E+013 +0.0000000E+000 +6.0000000E+004 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: C6H6+O<=>C6H5+OH +2.0000000E+013 +0.0000000E+000 +1.4700000E+004 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: C6H6+OH<=>C6H5+H2O +1.2000000E+000 +4.1000000E+000 -3.0100000E+002 !\AUTHOR: !\REF:CHEN&BOZ J. PHYS. CHEM. A 108: 4632 - 4652 2004 !\COMMENT: C6H6+HO2<=>C6H5+H2O2 +5.5000000E+012 +0.0000000E+000 +2.8900000E+004 !\AUTHOR: !\REF:ESTIMATED !\COMMENT: C6H6+CH3<=>C6H5+CH4 +7.3200000E+012 +0.0000000E+000 +1.8920000E+004 !\AUTHOR: !\REF:ESTIMATED !\COMMENT: C6H5+CH2O<=>C6H6+HCO +8.5500000E+004 +2.1900000E+000 +3.8000000E+001 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C6H5+HCO<=>C6H6+CO +8.5500000E+004 +2.1900000E+000 +3.8000000E+001 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C6H5=>H+C4H2+C2H2 +4.3000000E+012 +6.2000000E-001 +7.7294000E+004 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C6H6+O<=>C6H5O+H +2.2000000E+013 +0.0000000E+000 +4.5300000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) !\COMMENT: C6H6+OH<=>C6H5OH+H +1.3200000E+002 +3.2500000E+000 +5.5900000E+003 !\AUTHOR: !\REF:TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_HO2 \A \N \EA !___________________________________________________________________________________________________________ C6H5+HO2<=>C6H5O+OH +5.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2 \A \N \EA !___________________________________________________________________________________________________________ C6H5+O2<=>C6H5O+O +2.6000000E+013 +0.0000000E+000 +6.1200000E+003 !\AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. !\COMMENT: C6H5+O2<=>O-C6H4O2+H +3.0000000E+013 +0.0000000E+000 +8.9800000E+003 !\AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. !\COMMENT: C6H5+O2<=>C6H5OO +1.8600000E+013 -2.2000000E-001 -7.1100000E+002 !\AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 !\COMMENT: C6H5OO<=>C6H5O+O +1.2700000E+015 -2.4600000E-001 +3.8536000E+004 !\AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 !\COMMENT: C6H5O+OH<=>C6H5OOH +2.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:WKM ESTIMATED !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C6H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C6H5OH !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C6H5O+H(+M)<=>C6H5OH(+M) +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: WKM ESTIMATED LOW / +1.0000000E+094 -2.1840000E+001 +1.3880000E+004 / !LOW-PRESSURE-LIMIT TROE / +4.3000000E-002 +3.0420000E+002 +6.0000000E+004 +5.8960000E+003 / !TROE PARAMETERS C6H4OH+H<=>C6H5OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH<=>C5H6+CO +4.3100000E+015 -6.1000000E-001 +7.4115000E+004 !\AUTHOR: !\REF:WKM A FACTOR *0.5 TO FIT PYROLYSIS DATA !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C6H5OH+H<=>C6H5O+H2 +1.2000000E+014 +0.0000000E+000 +1.2400000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+O2<=>C6H5O+HO2 +1.0000000E+013 +0.0000000E+000 +3.8800000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+O<=>C6H5O+OH +1.3000000E+013 +0.0000000E+000 +2.9000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+OH<=>C6H5O+H2O +1.4000000E+008 +1.4000000E+000 -9.6000000E+002 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+HO2<=>C6H5O+H2O2 +1.0000000E+012 +0.0000000E+000 +1.0000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+CH3<=>C6H5O+CH4 +1.8000000E+011 +0.0000000E+000 +7.7000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+C3H5-A<=>C6H5O+C3H6 +4.9000000E+011 +0.0000000E+000 +9.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+C4H5-I<=>C6H5O+C4H6 +4.9000000E+011 +0.0000000E+000 +9.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+C6H5<=>C6H5O+C6H6 +4.9000000E+012 +0.0000000E+000 +4.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+C6H5OO<=>C6H5O+C6H5OOH +1.3300000E+011 +0.0000000E+000 +1.4000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+H<=>C6H4OH+H2 +1.7000000E+014 +0.0000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+O<=>C6H4OH+OH +2.0000000E+013 +0.0000000E+000 +1.4700000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+OH<=>C6H4OH+H2O +1.4000000E+013 +0.0000000E+000 +4.6000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+HO2<=>C6H4OH+H2O2 +4.0000000E+011 +0.0000000E+000 +2.8900000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: C6H5OH+CH3<=>C6H4OH+CH4 +2.0000000E+012 +0.0000000E+000 +1.5000000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ C6H5OH+O<=>OC6H4OH+H +1.6000000E+013 +0.0000000E+000 +3.4000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C6H5O<=>CO+C5H5 +2.0000000E+011 +0.0000000E+000 +4.3900000E+004 !\AUTHOR: !\REF:WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C6H5O+H<=>CO+C5H6 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: C6H5O+O<=>C5H5+CO2 +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: C6H5O+O<=>OC6H4OH +2.6000000E+010 +4.7000000E-001 +8.0000000E+002 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C6H4OH+O2<=>OC6H4OH+O +2.1000000E+013 +0.0000000E+000 +6.1000000E+003 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: OC6H4OH<=>C5H4OH+CO +7.4000000E+011 +0.0000000E+000 +4.3800000E+004 !\AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C6H5O+O<=>P-C6H4O2+H +4.2500000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: C6H5O+O<=>O-C6H4O2+H +8.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C6H5O+HO2<=>O-OC6H5OJ+OH +2.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:UP AND IT IS NOT SEEN IN THE EXPERIMENT !\COMMENT: P-C6H4O2+H<=>P-OC6H5OJ +4.0000000E+012 +0.0000000E+000 +9.7400000E+003 !\AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 !\COMMENT: O-C6H4O2+H<=>O-OC6H5OJ +4.0000000E+012 +0.0000000E+000 +6.9600000E+003 !\AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: O-C6H4O2\P-C6H4O2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ O-C6H4O2<=>C5H4O+CO +1.0000000E+012 +0.0000000E+000 +4.0000000E+004 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: P-C6H4O2<=>C5H4O+CO +3.7000000E+011 +0.0000000E+000 +5.9000000E+004 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: P-C6H3O2+H<=>P-C6H4O2 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ P-C6H4O2+H<=>P-C6H3O2+H2 +2.0000000E+012 +0.0000000E+000 +8.1000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: P-C6H4O2+O<=>P-C6H3O2+OH +1.4000000E+013 +0.0000000E+000 +1.4700000E+004 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: P-C6H4O2+OH<=>P-C6H3O2+H2O +1.0000000E+006 +2.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ P-C6H4O2+H<=>C5H5O+CO +2.5000000E+013 +0.0000000E+000 +4.7000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: P-C6H4O2+O=>2CO+C2H2+CH2CO +3.0000000E+013 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ P-C6H3O2+H<=>2C2H2+2CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: P-C6H3O2+O=>C2H2+HCCO+2CO +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \O-C6H4O2\P-C6H4O2 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C6H5OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C5H6 !\MECHCOMMENTS: C4H4O IS STILL BEING USED AS NAME FOR BOTH VINYL KETENE AND FURAN, WHICH ARE ISOMERS. KPS UPDATED MUCH OF THIS CHEMISTRY DURING FURANS MECHANISM DEVELOPMENT. INCORPORATE INTO LATES BUTENES BEFORE ALL ARE FINALISED. !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA !___________________________________________________________________________________________________________ C5H6+C2H3<=>C6H6+CH3 +2.1000000E+067 -1.6080000E+001 +4.2460000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C5H5+H(+M)<=>C5H6(+M) +2.6000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: LOW / +4.4000000E+080 -1.8280000E+001 +1.2994000E+004 / !LOW-PRESSURE-LIMIT TROE / +6.8000000E-002 +4.0070000E+002 +4.1360000E+003 +5.5020000E+003 / !TROE PARAMETERS CO / 1.500 / CO2 / 2.000 / H2O / 6.000 / H2 / 2.000 / CH4 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES C5H6(+M)<=>C3H4-A+C2H2(+M) +3.8000000E+017 +0.0000000E+000 +1.0400000E+005 !\AUTHOR: !\REF:MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 !\COMMENT: LOW / +1.0000000E+098 -2.2250000E+001 +1.2632150E+005 / !LOW-PRESSURE-LIMIT TROE / +1.4410000E-001 +5.3580000E+000 +3.2840000E+003 +6.7100000E+009 / !TROE PARAMETERS CO / 1.500 / CO2 / 2.000 / H2O / 6.000 / H2 / 2.000 / CH4 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES C#CCVCCJ+H<=>C5H6 +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C5H6+H<=>C5H5+H2 +7.2000000E+013 +0.0000000E+000 +3.5000000E+003 !\AUTHOR: !\REF:ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 !\COMMENT: C5H6+O2<=>C5H5+HO2 +4.0000000E+013 +0.0000000E+000 +3.7150000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+O<=>C5H5+OH +4.8000000E+004 +2.7100000E+000 +1.1000000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+OH<=>C5H5+H2O +3.0800000E+006 +2.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+HO2<=>C5H5+H2O2 +1.1000000E+004 +2.6000000E+000 +1.2900000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+CH3<=>C5H5+CH4 +1.8000000E-001 +4.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+HCO<=>C5H5+CH2O +1.0800000E+008 +1.9000000E+000 +1.6000000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+C2H3<=>C5H5+C2H4 +1.2000000E-001 +4.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+C3H5-A<=>C5H5+C3H6 +5.5000000E+010 +0.0000000E+000 +5.5050000E+003 !\AUTHOR: !\1997BUR/DVI505-514 !\COMMENT: WARNING NOTED IN MEHL MECHANISM SAYS THIS WAS DIVIDED BY 2 C5H6+C4H5-I<=>C5H5+C4H6 +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: C5H6+C4H5-N<=>C5H5+C4H6 +6.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: KPS !\REF: ADOPTED FROM MEHL AROMATIC!\COMMENT: WARNING: ADDED ON 06/08/2015 WAS MISSING FROM PREVIOUS VERSIONS OF MECHANISM C5H6+C6H5<=>C5H5+C6H6 +1.0000000E-001 +4.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+C6H5O<=>C5H5+C6H5OH +3.1600000E+011 +0.0000000E+000 +8.0000000E+003 !\AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: C5H6+C5H5<=>C6H6+C4H5-N +5.0000000E+009 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ON OTHER CONDITIONS. !\COMMENT: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C5H6+H<=>C2H2+C3H5-A +1.5480000E+037 -6.1800000E+000 +3.2890000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+H<=>C5H7 +2.4000000E+073 -1.7850000E+001 +3.1500000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+O<=>C5H5O+H +8.9000000E+012 -1.5000000E-001 +5.9000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: DUP C5H6+O<=>C5H5O+H +5.6000000E+012 -6.0000000E-002 +2.0000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: DUP C5H6+H<=>CVCCJCVC +1.1000000E+014 -1.6000000E-001 +3.1000000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H6+OH<=>CVCCJCVCOH +1.1000000E+013 -7.0000000E-002 +8.7000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: CVCCJCVCOH+O2<=>HOCVCCVO+CH2CHO +1.2000000E+036 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \C5H7 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C5H7<=>CVCCJCVC +3.2000000E+015 +0.0000000E+000 +3.9500000E+004 !\AUTHOR: !\REF:ARENDS ET AL. J PHYS CHEM 97: 7914 1993 !\COMMENT: CVCCJCVC<=>CVCCVCCJ +5.4000000E+011 -7.0000000E-001 +6.0000000E+001 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: !\WARNING: CVCCVCCJ+H<=>CVCCVCC 2.300E+020 -1.600 3020.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:WARNING 1,3-PENTADIENE HAS BEEN RENAMED IN KZ VERSION. THIS REACTION HAS BEEN GIVEN PRESSURE-DE CVCCVCCJ+H(+M)<=>C5H81-3(+M) +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: KPS !\REF: THIS IS RATE CONSTANT IN MOST RECENT MEHL MECHANISM !\COMMENT: REACTION WAS MISSING FROM PREVIOUS VERSIONS OF ARAMCO LOW / +1.3300000E+060 -1.2000000E+001 +5.9678000E+003 / !LOW-PRESSURE-LIMIT TROE / +2.0000000E-002 +1.0966000E+003 +1.0966000E+003 +6.8595000E+003 / !TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !3RD BODY COLLIDER EFFICIENCIES CVCCJCVC+O2<=>C2H3CHO+CH2CHO +1.2000000E+036 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: CVCCJCVC+O<=>C2H3CHO+C2H3 +2.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C5H7 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \CVCCCVC !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL_CHEMACT \A \N \EA !___________________________________________________________________________________________________________ CVCCVCCJ+H<=>C4H5-N+CH3 +2.9000000E+026 -2.1800000E+000 +3.6770000E+004 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: WARNING RATE CONSTANT HAS STRANGE REVERSE RATE CONSTANT !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C5H81-3+H<=>CVCCVCCJ+H2 +7.0000000E+006 +2.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: C5H81-3+OH<=>CVCCVCCJ+H2O +7.0000000E+006 +2.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C5H81-3+H<=>C4H6+CH3 +5.2000000E+071 -1.6380000E+001 +5.1000000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ CVCCVCCJ+OH<=>CVCCVCCOH +1.5000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: CVCCVCCJ+O2<=>CH2CHCHCHO+CH2O +8.2000000E+010 +1.8000000E-001 +9.1400000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: CVCCVCCOH+H<=>C4H6+CH2OH +2.5000000E+034 -6.1200000E+000 +1.6250000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \CVCCCVC !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA !___________________________________________________________________________________________________________ C5H7+O2<=>OC5H7O +8.9000000E+024 -3.8000000E+000 +2.0000000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: OC5H7O+O2<=>OC4H6O+HOCO +6.3000000E+005 -7.2500000E+000 +3.3600000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: OC4H6O+H<=>OC4H5O+H2 +2.3000000E+010 +1.0500000E+000 +3.2790000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: OC4H6O+OH<=>OC4H5O+H2O +3.5000000E+009 +1.1800000E+000 -4.4700000E+002 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: OC4H5O+O2<=>O2CCHOOJ+C2H4 +1.6000000E+045 -9.9200000E+000 +2.0670000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: O2CCHOOJ<=>HOCO+CO2 +3.0000000E+013 +0.0000000E+000 +4.0000000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C5H7+H<=>C5H6+H2 +3.6000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: C5H7+O<=>C5H6+OH +1.0000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: C5H7+OH<=>C5H6+H2O +2.4000000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H6+HO2<=>C5H7+O2 +1.3000000E+015 -1.0700000E+000 +9.5300000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C5H7 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \HOCVCCVO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ HOCVCCVO+OH<=>HOCVCCJVO+H2O +2.6900000E+010 +7.6000000E-001 -3.4000000E+002 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: HOCVCCVO+HO2<=>HOCVCCJVO+H2O2 +1.0000000E+012 +0.0000000E+000 +1.1920000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: HOCVCCVO+CH3<=>HOCVCCJVO+CH4 +3.9800000E+012 +0.0000000E+000 +8.7000000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: HOCVCCVO+O<=>HOCVCCJVO+OH +7.1800000E+012 +0.0000000E+000 +1.3890000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: HOCVCCVO+O2<=>HOCVCCJVO+HO2 +2.0000000E+013 +0.0000000E+000 +4.0700000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: HOCVCCVO+H<=>HOCVCCJVO+H2 +2.6000000E+012 +0.0000000E+000 +2.6000000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C2H2OH+CO<=>HOCVCCJVO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \HOCVCCVO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C5H5<=>C3H3+C2H2 +1.9800000E+068 -1.5000000E+001 +1.2490000E+005 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: C#CCVCCJ<=>C5H5 +8.0000000E+013 +0.0000000E+000 +3.4058300E+004 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: C3H3+C2H2<=>C#CCVCCJ +4.1100000E+072 -1.8200000E+001 +4.5400000E+004 !\AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: C#CCVCCJ+H<=>C5H6-L +1.0000000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT: C5H6-L+O<=>C#CCVCCJ+OH +1.0000000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT: C5H6-L+OH<=>C#CCVCCJ+H2O +1.0000000E+010 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA !___________________________________________________________________________________________________________ C5H5+HO2<=>C5H5O+OH +6.3000000E+029 -4.6900000E+000 +1.1650000E+004 !\AUTHOR: !\REF:RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 !\COMMENT: C5H5+O2<=>C4H4O+HCO +6.0000000E+018 -2.4800000E+000 +1.0970000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H5+O<=>C4H5-N+CO +3.2000000E+013 -1.7000000E-001 +4.4000000E+002 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H5+O<=>C5H4O+H +5.8000000E+013 -2.0000000E-002 +2.0000000E+001 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H5+OH<=>C5H5OH +6.5000000E+014 -8.5000000E-001 -2.7300000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: DUP C5H5+OH<=>C5H5OH +1.1000000E+043 -8.7600000E+000 +1.8730000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: DUP C5H5+OH<=>C5H5OH +1.1000000E+059 -1.3080000E+001 +3.3450000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: DUP C5H5+OH<=>C5H4OH+H +3.5000000E+057 -1.2180000E+001 +4.8350000E+004 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: C5H5+OH<=>C4H6+CO +4.0000000E+014 +0.0000000E+000 +4.5000000E+003 !\AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: C5H5OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C5H4OH+H<=>C5H5OH +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C5H5OH+H<=>C5H5O+H2 +4.0000000E+013 +0.0000000E+000 +6.0940000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H5OH+O<=>C5H5O+OH +1.0000000E+013 +0.0000000E+000 +4.6830000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H5OH+OH<=>C5H5O+H2O +1.0000000E+013 +0.0000000E+000 +1.6970000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H5OH+HO2<=>C5H5O+H2O2 +1.0000000E+013 +0.0000000E+000 +1.5800000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H5OH+H<=>C5H4OH+H2 +3.2000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H5OH+O<=>C5H4OH+OH +4.7000000E+011 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H5OH+OH<=>C5H4OH+H2O +5.5000000E+012 +0.0000000E+000 +1.7310000E+003 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H5OH+HO2<=>C5H4OH+H2O2 +3.6000000E+003 +2.5500000E+000 +1.0531000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C5H5O<=>C5H4O+H +2.9000000E+032 -6.5000000E+000 +2.1220000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H5O<=>C4H5-N+CO +1.1000000E+079 -1.9620000E+001 +6.6250000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H5O<=>CJVCCVCCVO +2.0000000E+013 +0.0000000E+000 +1.4338000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C5H5O+O2<=>C5H4O+HO2 +6.0000000E+010 +0.0000000E+000 +1.6000000E+003 !\AUTHOR: KPS: !\REF: ADDED FROM MEHL AROMATIC !\COMMENT: WARNING WAS NOT PRESENT IN PREVIOUS VERSIONS OF GALWAY AROMATIC !=========================================================================================================== !\SUBSPECIES: CJVCCVCCVO !=========================================================================================================== CJVCCVCCVO<=>CVCCVCCJVO +4.3000000E+011 -1.0500000E+000 +4.1180000E+003 !\AUTHOR: !\REF:ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114: 149-177 (1998) !\COMMENT: C4H5-N+CO<=>CVCCVCCJVO +1.5100000E+011 +0.0000000E+000 +4.8100000E+003 !\AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO !\COMMENT: CJVCCVCCVO<=>C2H2+CJVCCVO +3.0000000E+013 +0.0000000E+000 +4.3710000E+004 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: CJVCCVO<=>C2H3CO +1.4000000E+009 +9.8000000E-001 +3.2100000E+004 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: C2H2+HCO<=>CJVCCVO +7.7700000E+006 +1.4100000E+000 +7.7550000E+003 !\AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: CJVCCVCCVO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C5H4OH+H<=>C5H4O+H2 +2.1000000E+013 +0.0000000E+000 +5.4000000E+004 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: C5H4OH+O2<=>C5H4O+HO2 +3.0000000E+013 +0.0000000E+000 +5.0000000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \C5H4O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ C5H4O=>CO+C2H2+C2H2 +5.7000000E+032 -6.7600000E+000 +6.8500000E+004 !\AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 !\COMMENT: DUP C5H4O=>CO+C2H2+C2H2 +6.2000000E+041 -7.8700000E+000 +9.8700000E+004 !\AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 !\COMMENT: DUP C5H3O+H<=>C5H4O +1.0000000E+014 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ C5H4O+H<=>C5H3O+H2 +2.0000000E+012 +0.0000000E+000 +8.1000000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: C5H4O+O<=>C5H3O+OH +1.4000000E+013 +0.0000000E+000 +1.4700000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: C5H4O+OH<=>C5H3O+H2O +1.1000000E+008 +1.4200000E+000 +1.4500000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA !___________________________________________________________________________________________________________ C5H3O=>C2H2+CO+C2H +2.0000000E+013 +0.0000000E+000 +5.1000000E+004 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C5H3O+O2=>CO2+C2H2+HCCO +9.7000000E+058 -1.3470000E+001 +3.8180000E+004 !\AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION \A \N \EA !___________________________________________________________________________________________________________ C5H4O+H<=>C4H5-N+CO +2.1000000E+061 -1.3270000E+001 +4.0810000E+004 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: C5H4O+O<=>C4H4+CO2 +1.0000000E+013 +0.0000000E+000 +2.0000000E+003 !\AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \C5H4O !=========================================================================================================== !=========================================================================================================== !\ENDSUBSPECIES: \C5H5OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \C4H4O !=========================================================================================================== C4H4O+H<=>C3H5-A+CO +6.6000000E+013 -2.0000000E-002 +2.7400000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES DUP C4H4O+H<=>C3H5-A+CO +5.9000000E+006 +2.0000000E+000 +1.3000000E+003 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES DUP C4H4O+O<=>CH2CHO+HCCO +3.0000000E+008 +1.4500000E+000 -8.6000000E+002 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES C4H4O+OH<=>C3H5-A+CO2 +3.0000000E+012 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES C4H4O+OH=>C2H2+HCCO+H2O +2.0200000E+013 +0.0000000E+000 +5.9330000E+003 !\AUTHOR: KPS !\REF: !PITZ2001 !\COMMENT: WARNING ADDED BY KPS ON 06/08/2015 WAS MISSING FROM GALWAY VERSIONS OF AROMATICS !=========================================================================================================== !\ENDSUBSPECIES: \C4H4O !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C5H6 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \AROMATIC !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_INPUT END