!! RUN 375 OF NUIG ALKYLFURANS MECHANISM !! Please cite as: !! Somers et al. Phys. Chem. Chem. Phys. 2014, 16, 5349-5367 (Updated 2MF Mechanism) !! Somers et al., Combust. Flame., 2013, 160, 2291-2318 (25DMF Mechanism) !! Somers et al. Proc. Combust Inst., 2013, 34, 225-232. (Original 2MF Mechanism) h 0 145.000 2.050 0.000 0.000 0.000 o 0 80.000 2.750 0.000 0.000 0.000 c 0 71.400 3.298 0.000 0.000 0.000 h2 1 38.000 2.920 0.000 0.790 280.000 co 1 98.100 3.650 0.000 1.950 1.800 he 0 10.200 2.576 0.000 0.000 0.000 n2 1 97.530 3.621 0.000 1.760 4.000 o2 1 107.400 3.458 0.000 1.600 3.800 oh 1 80.000 2.750 0.000 0.000 0.000 ar 0 136.500 3.330 0.000 0.000 0.000 ch 1 80.000 2.750 0.000 0.000 0.000 h2o 2 572.400 2.605 1.844 0.000 4.000 ch3 1 144.000 3.800 0.000 0.000 0.000 c2h 1 265.300 3.721 0.000 0.000 2.500 co2 1 244.000 3.763 0.000 2.650 2.100 ch2 1 144.000 3.800 0.000 0.000 0.000 ho2 2 107.400 3.458 0.000 0.000 1.000 ch4 2 141.400 3.746 0.000 2.600 13.000 hco 2 498.000 3.590 0.000 0.000 0.000 c2h6 2 247.500 4.350 0.000 0.000 1.500 hcco 2 150.000 2.500 0.000 0.000 1.000 c3h3 1 324.800 4.290 0.000 0.000 1.000 ch3o 2 417.000 3.690 1.700 0.000 2.000 c2h5 2 247.500 4.350 0.000 0.000 1.500 c3h8 2 303.400 4.810 0.000 0.000 1.000 c3h2 2 209.000 4.100 0.000 0.000 1.000 ch2o 2 498.000 3.590 0.000 0.000 2.000 ocho 2 498.000 3.590 0.000 0.000 2.000 c2h4 2 238.400 3.496 0.000 0.000 1.500 c4h6 2 357.000 4.720 0.000 0.000 1.000 h2o2 2 107.400 3.458 0.000 0.000 3.800 c2h3 2 265.300 3.721 0.000 0.000 1.000 c2h2 1 265.300 3.721 0.000 0.000 2.500 c3h6 2 307.800 4.140 0.000 0.000 1.000 o2cho 2 436.000 3.970 0.000 0.000 2.000 ch2oh 2 417.000 3.690 1.700 0.000 2.000 pc4h9 2 352.000 5.240 0.000 0.000 1.000 hocho 2 436.000 3.970 0.000 0.000 2.000 hccoh 2 436.000 3.970 0.000 0.000 2.000 sc4h9 2 352.000 5.240 0.000 0.000 1.000 ic4h9 2 352.000 5.240 0.000 0.000 1.000 ch3co 2 436.000 3.970 0.000 0.000 2.000 ic3h7 2 303.400 4.810 0.000 0.000 1.000 c3h5o 2 411.000 4.820 0.000 0.000 1.000 c4h10 2 350.900 5.206 0.000 0.000 1.000 c4h7o 2 496.000 5.200 0.000 0.000 1.000 tc4h9 2 352.000 5.240 0.000 0.000 1.000 c2h5o 2 470.600 4.410 0.000 0.000 1.500 nc3h7 2 303.400 4.810 0.000 0.000 1.000 ic4h8 2 344.500 5.089 0.500 0.000 1.000 ch3oh 2 481.800 3.626 0.000 0.000 1.000 ch2co 2 436.000 3.970 0.000 0.000 2.000 ic4h7 2 355.000 4.650 0.000 0.000 1.000 c2h3co 2 443.200 4.120 0.000 0.000 1.000 c3h5-a 2 316.000 4.220 0.000 0.000 1.000 pc4h9o 2 496.000 5.200 0.000 0.000 1.000 ic4h10 2 335.700 5.208 0.100 0.000 1.000 ic4h8o 2 436.400 5.352 0.000 0.000 1.000 nc5h12 2 391.700 5.591 0.000 0.000 1.000 ch3cho 2 436.000 3.970 0.000 0.000 2.000 c3h5-s 2 316.000 4.220 0.000 0.000 1.000 sc4h9o 2 496.000 5.200 0.000 0.000 1.000 ic4h9o 2 496.000 5.200 0.000 0.000 1.000 ch2(s) 1 144.000 3.800 0.000 0.000 0.000 c2h5oh 2 470.600 4.410 0.000 0.000 1.500 c2h5co 2 424.600 4.820 0.000 0.000 1.000 c3h5-t 2 316.000 4.220 0.000 0.000 1.000 tc4h9o 2 496.000 5.200 0.000 0.000 1.000 hoch2o 2 470.600 4.410 0.000 0.000 1.500 ch2cho 2 436.000 3.970 0.000 0.000 2.000 c3h4-p 1 324.800 4.290 0.000 0.000 1.000 nc3h7o 2 481.500 4.997 1.700 0.000 1.000 c4h8-1 2 355.000 4.650 0.000 0.000 1.000 ic4h7o 2 496.000 5.200 0.000 0.000 1.000 ho2cho 2 436.000 3.970 0.000 0.000 2.000 c3h4-a 1 324.800 4.290 0.000 0.000 1.000 ic3h7o 2 459.500 5.036 1.700 0.000 1.000 c4h8-2 2 355.000 4.650 0.000 0.000 1.000 c3h5oh 2 481.500 4.997 1.700 0.000 1.000 sc2h4oh 2 470.600 4.410 0.000 0.000 1.500 c4h71-4 2 357.100 4.720 0.000 0.000 1.000 tc3h6oh 2 459.500 5.036 1.700 0.000 1.000 c5h10-2 2 396.800 5.458 0.000 0.000 1.000 c5h92-4 2 396.800 5.458 0.000 0.000 1.000 c2h5cho 2 435.200 4.662 2.700 0.000 1.000 ch3chco 2 443.200 4.120 0.000 0.000 1.000 c4h72-2 2 357.100 4.720 0.000 0.000 1.000 ic3h7co 2 436.400 5.352 0.000 0.000 1.000 ic3h5co 2 436.400 5.352 0.000 0.000 1.000 ic3h5oh 2 459.500 5.036 1.700 0.000 1.000 c5h11-1 2 523.200 5.664 1.700 0.000 1.000 c5h81-3 2 408.000 5.200 0.000 0.000 1.000 c5h92-5 2 396.800 5.458 0.000 0.000 1.000 c4h71-1 2 357.100 4.720 0.000 0.000 1.000 c5h11-2 2 523.200 5.664 1.700 0.000 1.000 c5h91-3 2 396.800 5.458 0.000 0.000 1.000 ch3och3 2 395.000 4.037 1.300 0.000 1.000 c4h71-2 2 357.100 4.720 0.000 0.000 1.000 ic4h7oh 2 502.200 5.356 1.800 0.000 1.000 ic3h6co 2 436.400 5.352 0.000 0.000 1.000 c5h11-3 2 523.200 5.664 1.700 0.000 1.000 c5h91-4 2 396.800 5.458 0.000 0.000 1.000 pc2h4oh 2 470.600 4.410 0.000 0.000 1.500 c2h3cho 2 428.800 4.958 2.900 0.000 1.000 ch3och2 2 395.000 4.037 1.300 0.000 1.000 c4h71-3 2 357.100 4.720 0.000 0.000 1.000 sc3h5co 2 464.200 5.009 2.600 0.000 1.000 ic4h6oh 2 502.200 5.356 1.800 0.000 1.000 c5h10-1 2 386.200 5.489 0.400 0.000 1.000 c5h91-5 2 396.800 5.458 0.000 0.000 1.000 nc5h91-3 2 396.800 5.458 0.000 0.000 1.000 ! chde251o 2 450.000 5.500 0.000 0.000 1.000 ! che21o4j 2 450.000 5.500 0.000 0.000 1.000 ! che21o5j 2 450.000 5.500 0.000 0.000 1.000 ! che21o4j6m 2 450.000 5.500 0.000 0.000 1.000 ! chde241o6m 2 450.000 5.500 0.000 0.000 1.000 ! che21o4j5m 2 450.000 5.500 0.000 0.000 1.000 ! chde241obirad 2 450.000 5.500 0.000 0.000 1.000 ! bcyc-3.1.0-h3e6o 2 450.000 5.500 0.000 0.000 1.000 ! !-----------------------------2,5-dimethylfuran and 2-methylfuran linear oxygenates species------------------------------------------------! cc31m2cho 2 380.960 6.098 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 598.089K Pc= 40.058bar Vc= 320.500cm3/mol Tb= 401.430K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsringHR3, CdringHR2, CdringR3, CsH3R) h34de2o 2 388.603 6.086 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 597.263K Pc= 39.705bar Vc= 337.500cm3/mol Tb= 397.980K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdHR2, CsH3R) h35de2o 2 375.653 6.172 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 582.337K Pc= 37.317bar Vc= 338.500cm3/mol Tb= 391.390K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CdHR2, CdH2R) h245te2oh 2 339.202 6.179 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 619.042K Pc= 43.800bar Vc= 332.500cm3/mol Tb= 432.850K (CsH3R, CdR3, Alcohol, CdHR2, CdHR2, CddR2, CdH2R) p23de1o2m 2 336.119 5.560 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 509.784K Pc= 44.091bar Vc= 349.500cm3/mol Tb= 334.870K (CsH3R, CdHR2, CdHR2, CdR3, CsH3R, CddR2, Od) p2e4car 2 339.106 5.612 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 489.897K Pc= 39.956bar Vc= 295.500cm3/mol Tb= 317.960K (CsH3R, CsH2R2, CdHR2, CdHR2, CsH3R) h45de2o3j 2 372.242 6.103 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 582.337K Pc= 38.819bar Vc= 338.500cm3/mol Tb= 391.390K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CdHR2, CdH2R) h35de2o1j 2 372.242 6.103 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 582.337K Pc= 38.819bar Vc= 338.500cm3/mol Tb= 391.390K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CdHR2, CdH2R) cpropc3h4-a 2 407.774 6.073 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 626.412K Pc= 41.893bar Vc= 315.500cm3/mol Tb= 415.400K (CsH3R, CdHR2, CdHR2, CsringHR3, CsringH2R2, Ketone_ring, Ketone_Ocentered) h25de1o1j 2 358.919 6.060 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 571.563K Pc= 39.357bar Vc= 349.500cm3/mol Tb= 386.180K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CsH2R2, CdHR2, CdH2R) h13de1o6j 2 325.230 5.510 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 506.296K Pc= 45.716bar Vc= 348.500cm3/mol Tb= 334.990K (Od, CddR2, CdHR2, CdHR2, CdHR2, CsH2R2, CsH3R) p14de1j 2 335.116 5.543 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 476.649K Pc= 39.956bar Vc= 277.500cm3/mol Tb= 307.160K (CdH2R, CdHR2, CsH2R2, CdHR2, CdH2R) h4e2o3j 2 366.208 6.226 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 581.551K Pc= 36.865bar Vc= 357.500cm3/mol Tb= 394.710K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CsH2R2, CsH3R) h5e2o4j 2 355.512 6.213 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.546K Pc= 36.421bar Vc= 358.500cm3/mol Tb= 387.230K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CsH2R2, CdHR2, CdH2R) h4e2o5j 2 349.869 6.336 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.078K Pc= 34.643bar Vc= 377.500cm3/mol Tb= 390.550K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CsH2R2, CsH2R2, CsH3R) h4e2o1j 2 349.869 6.336 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.078K Pc= 34.643bar Vc= 377.500cm3/mol Tb= 390.550K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CsH2R2, CsH2R2, CsH3R) h34de2o4j 2 352.843 6.066 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 637.493K Pc= 47.366bar Vc= 333.500cm3/mol Tb= 441.900K (CsH3R, CdR3, Alcohol, CdHR2, CtR2, CtR2, CsH3R) p1e3y1o 2 348.645 4.993 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 504.754K Pc= 58.539bar Vc= 274.500cm3/mol Tb= 316.950K (Od, CddR2, CdHR2, CtR2, CtR2, CsH3R) h34de26o 2 384.993 6.199 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 652.756K Pc= 43.684bar Vc= 354.500cm3/mol Tb= 446.640K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) h34de21o 2 384.993 6.199 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 652.756K Pc= 43.684bar Vc= 354.500cm3/mol Tb= 446.640K (Aldehyde_Ocentered, Aldehyde_Ccentered, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdHR2, CsH3R) p4y2o 2 367.750 5.634 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 549.331K Pc= 45.225bar Vc= 283.500cm3/mol Tb= 357.790K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CtR2, CtHR) o*ccj*o 2 325.404 4.973 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 525.759K Pc= 66.098bar Vc= 181.500cm3/mol Tb= 342.480K (Aldehyde_Ocentered, Aldehyde_Ccentered, Aldehyde_Ccentered, Aldehyde_Ocentered) h34de126o 2 373.549 6.298 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 706.560K Pc= 48.292bar Vc= 371.500cm3/mol Tb= 495.300K (Aldehyde_Ocentered, Aldehyde_Ccentered, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) hpt45de3o 2 390.296 6.444 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 618.325K Pc= 35.305bar Vc= 393.500cm3/mol Tb= 420.860K (CsH3R, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdHR2, CsH3R) hpt34de2o 2 390.296 6.444 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 618.325K Pc= 35.305bar Vc= 393.500cm3/mol Tb= 420.860K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdHR2, CsH2R2, CsH3R) hpt56de3o4j 2 374.302 6.462 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 603.783K Pc= 34.561bar Vc= 394.500cm3/mol Tb= 414.270K (CsH3R, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CdHR2, CdH2R) hpt46de3o2j 2 374.302 6.462 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 603.783K Pc= 34.561bar Vc= 394.500cm3/mol Tb= 414.270K (CsH3R, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CdHR2, CdH2R) hpt45de2o3j 2 385.061 6.473 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 616.774K Pc= 34.971bar Vc= 393.500cm3/mol Tb= 421.750K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CdHR2, CdHR2, CsH3R) hpt35de2o1j 2 385.061 6.473 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 616.774K Pc= 34.971bar Vc= 393.500cm3/mol Tb= 421.750K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CdHR2, CdHR2, CsH3R) h45de3o 2 377.292 6.074 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 583.871K Pc= 39.209bar Vc= 338.500cm3/mol Tb= 390.500K (CsH3R, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdH2R) h23de1o 2 374.834 6.043 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 586.255K Pc= 40.261bar Vc= 348.500cm3/mol Tb= 392.770K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CddR2, CdHR2, CsH2R2, CsH3R) hpt346te2o 2 396.963 5.864 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 600.254K Pc= 44.150bar Vc= 318.500cm3/mol Tb= 393.770K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CddR2, CdH2R) hpt145te3o 2 383.558 5.953 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 584.896K Pc= 41.356bar Vc= 319.500cm3/mol Tb= 387.180K (CdH2R, CdHR2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdH2R) h145te3o 2 383.558 5.953 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 584.896K Pc= 41.356bar Vc= 319.500cm3/mol Tb= 387.180K (CdH2R, CdHR2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdH2R) h235te1o 2 356.500 6.251 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 570.955K Pc= 35.942bar Vc= 368.500cm3/mol Tb= 389.500K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CdHR2, CdHR2, CsH2R2, CsH3R) p23de1o1oh 2 379.663 5.779 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 571.427K Pc= 43.800bar Vc= 272.500cm3/mol Tb= 374.400K (Ketone_Ocentered, Ketone_Ccentered, Acid_Ocentered1, CdHR2, CddR2, CdHR2, CsH3R) p34de2o5oh 2 327.318 6.117 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 658.802K Pc= 51.093bar Vc= 300.500cm3/mol Tb= 467.280K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdHR2, Alcohol) c#ccjoh 2 306.680 5.141 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 536.616K Pc= 64.205bar Vc= 183.500cm3/mol Tb= 360.170K (CdH2R, CddR2, CdHR2, Alcohol) h3e2o5oh5j 2 271.366 6.801 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 704.733K Pc= 46.657bar Vc= 371.500cm3/mol Tb= 529.120K (CsH3R, CdR3, Alcohol, CdHR2, CdHR2, CdR3, Alcohol, CsH3R) h25o3j 2 359.724 6.520 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 634.101K Pc= 37.362bar Vc= 383.500cm3/mol Tb= 444.420K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CsH3R) h3e25o 2 380.029 6.467 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 647.722K Pc= 38.293bar Vc= 363.500cm3/mol Tb= 448.580K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, Ketone_Ccentered, Ketone_Ocentered, CsH3R) h3e25o1j 2 376.108 6.396 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 647.722K Pc= 39.856bar Vc= 363.500cm3/mol Tb= 448.580K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, Ketone_Ccentered, Ketone_Ocentered, CsH3R) h3e15o1j 2 362.825 6.357 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 637.171K Pc= 40.415bar Vc= 374.500cm3/mol Tb= 443.370K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CdHR2, CdHR2, Ketone_Ccentered, Ketone_Ocentered, CsH3R) p3e2o 2 366.623 5.938 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 559.719K Pc= 39.906bar Vc= 301.500cm3/mol Tb= 371.830K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CsH3R) p3e25o 2 366.146 6.061 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 616.249K Pc= 43.916bar Vc= 318.500cm3/mol Tb= 420.490K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) p3e25o1j 2 362.326 5.988 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 616.249K Pc= 45.839bar Vc= 318.500cm3/mol Tb= 420.490K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) p3e25o5j 2 362.326 5.988 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 616.249K Pc= 45.839bar Vc= 318.500cm3/mol Tb= 420.490K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) p3e15o1j 2 349.121 5.948 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 605.574K Pc= 46.530bar Vc= 329.500cm3/mol Tb= 415.280K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CdHR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) h4e2o3j5m 2 378.294 6.553 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 607.023K Pc= 33.220bar Vc= 407.500cm3/mol Tb= 417.150K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CsHR3, CsH3R, CsH3R) h5e2o4j5m 2 366.308 6.551 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 593.822K Pc= 32.728bar Vc= 415.500cm3/mol Tb= 409.990K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CsH2R2, CdR3, CdH2R, CsH3R) p4e1o3j-c1 2 339.279 5.811 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 535.691K Pc= 41.623bar Vc= 313.500cm3/mol Tb= 359.140K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CsH2R2, CdHR2, CdH2R) p4e1o3j-c2 2 339.279 5.811 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 535.691K Pc= 41.623bar Vc= 313.500cm3/mol Tb= 359.140K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CsH2R2, CdHR2, CdH2R) p24de1o1j 2 355.743 5.702 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 549.541K Pc= 44.563bar Vc= 293.500cm3/mol Tb= 363.300K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CdHR2, CdH2R) p23de1o-c 2 371.990 5.687 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 564.613K Pc= 45.654bar Vc= 292.500cm3/mol Tb= 369.890K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CddR2, CdHR2, CsH3R) p23de1o-t 2 371.990 5.687 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 564.613K Pc= 45.654bar Vc= 292.500cm3/mol Tb= 369.890K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CddR2, CdHR2, CsH3R) p3e1o2j-c1 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CsH2R2, CsH3R) p3e1o2j-c2 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CsH2R2, CsH3R) p3e1o2j-c3 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CsH2R2, CsH3R) p3e1o2j-c4 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CsH2R2, CsH3R) p3e1o2j-t1 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CsH2R2, CsH3R) p14de1o3j-c1 2 355.743 5.702 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 549.541K Pc= 44.563bar Vc= 293.500cm3/mol Tb= 363.300K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CdHR2, CdH2R) p14de1o3j-c2 2 355.743 5.702 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 549.541K Pc= 44.563bar Vc= 293.500cm3/mol Tb= 363.300K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CdHR2, CdH2R) p34de2o-c 2 374.259 5.720 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 562.185K Pc= 44.385bar Vc= 282.500cm3/mol Tb= 367.620K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdH2R) p34de2o-t 2 374.259 5.720 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 562.185K Pc= 44.385bar Vc= 282.500cm3/mol Tb= 367.620K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdH2R) p4e2o5j-c1 2 352.253 5.855 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 546.412K Pc= 41.039bar Vc= 302.500cm3/mol Tb= 364.350K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CdHR2, CdH2R) p4e2o5j-c2 2 352.253 5.855 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 546.412K Pc= 41.039bar Vc= 302.500cm3/mol Tb= 364.350K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CdHR2, CdH2R) p4e2o5j-c3 2 352.253 5.855 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 546.412K Pc= 41.039bar Vc= 302.500cm3/mol Tb= 364.350K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CdHR2, CdH2R) cyc-c5h8o2j 2 417.557 5.687 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 622.273K Pc= 49.733bar Vc= 264.500cm3/mol Tb= 401.570K (Ketone_Ocentered, Ketone_ring, CsringH2R2, CsringH2R2, CsringH2R2, CsringH2R2) p4e2o1j-c1 2 309.092 5.959 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 570.610K Pc= 45.347bar Vc= 297.500cm3/mol Tb= 399.220K (CdH2R, CdR3, Alcohol, CsH2R2, CdHR2, CdH2R) p4e2o1j-c2 2 309.092 5.959 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 570.610K Pc= 45.347bar Vc= 297.500cm3/mol Tb= 399.220K (CdH2R, CdR3, Alcohol, CsH2R2, CdHR2, CdH2R) p4e1o1j 2 339.279 5.811 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 535.691K Pc= 41.623bar Vc= 313.500cm3/mol Tb= 359.140K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CsH2R2, CdHR2, CdH2R) p3e1o4j-c1 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CdHR2, CdHR2, CsH3R) p3e1o4j-c2 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CdHR2, CdHR2, CsH3R) p3e1o4j-c3 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CdHR2, CdHR2, CsH3R) p34de1o2j-c1 2 355.743 5.702 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 549.541K Pc= 44.563bar Vc= 293.500cm3/mol Tb= 363.300K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CdHR2, CdH2R) p34de1o2j-c2 2 355.743 5.702 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 549.541K Pc= 44.563bar Vc= 293.500cm3/mol Tb= 363.300K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CdHR2, CdH2R) p3e1o1j-c1 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CdHR2, CdHR2, CsH3R) p3e1o1j-c2 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CdHR2, CdHR2, CsH3R) p3e1o1j-c3 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CdHR2, CdHR2, CsH3R) p3e2o1j-c1 2 363.325 5.868 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 559.719K Pc= 41.570bar Vc= 301.500cm3/mol Tb= 371.830K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CsH3R) p3e2o1j-c2 2 363.325 5.868 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 559.719K Pc= 41.570bar Vc= 301.500cm3/mol Tb= 371.830K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CsH3R) p2e1o1j 2 350.062 5.824 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.861K Pc= 42.166bar Vc= 312.500cm3/mol Tb= 366.620K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CsH2R2, CsH3R) c5h73jo12 2 391.120 5.903 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 590.495K Pc= 42.552bar Vc= 279.500cm3/mol Tb= 388.360K (CsringH2R2, CsringHR3, Ketone_ring, Ketone_Ocentered, CsH2R2, CsH3R) p4e2o3j-c1 2 363.325 5.868 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 559.719K Pc= 41.570bar Vc= 301.500cm3/mol Tb= 371.830K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CsH3R) p4e2o3j-c2 2 363.325 5.868 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 559.719K Pc= 41.570bar Vc= 301.500cm3/mol Tb= 371.830K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CsH3R) p23de1o4j 2 343.615 5.719 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 612.826K Pc= 53.907bar Vc= 276.500cm3/mol Tb= 419.140K (Alcohol, CdHR2, CdHR2, CtR2, CtR2, CsH3R) p34de2o5j 2 370.904 5.649 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 562.185K Pc= 46.340bar Vc= 282.500cm3/mol Tb= 367.620K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdH2R) p13de1o4j 2 319.530 5.154 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 482.842K Pc= 52.282bar Vc= 292.500cm3/mol Tb= 312.110K (Od, CddR2, CdHR2, CdHR2, CdHR2, CsH3R) p23de1o5oh 2 315.059 6.082 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 648.658K Pc= 51.906bar Vc= 311.500cm3/mol Tb= 462.070K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CddR2, CdHR2, CsH2R2, Alcohol) b1y4oh 2 307.952 5.499 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 546.503K Pc= 53.907bar Vc= 240.500cm3/mol Tb= 373.220K (CtHR, CtR2, CsH2R2, CsH2R2, Alcohol) p34de2o1oh 2 318.520 6.118 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 646.353K Pc= 50.371bar Vc= 301.500cm3/mol Tb= 459.800K (Alcohol, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CdH2R) ohch2cjo 2 280.455 5.241 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 556.851K Pc= 68.076bar Vc= 183.500cm3/mol Tb= 386.000K (Alcohol, CsH2R2, Aldehyde_Ccentered, Aldehyde_Ocentered) p23de15o 2 370.960 5.792 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 621.275K Pc= 50.586bar Vc= 309.500cm3/mol Tb= 418.550K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CddR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) b23de1o4oh 2 363.935 5.413 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 535.610K Pc= 49.246bar Vc= 217.500cm3/mol Tb= 344.040K (Ketone_Ocentered, Ketone_Ccentered, Acid_Ocentered1, CdHR2, CddR2, CdH2R) chcch2oh 2 304.781 5.130 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 523.884K Pc= 62.393bar Vc= 184.500cm3/mol Tb= 350.340K (CtHR, CtR2, CsH2R2, Alcohol) p3e1o4oh2j 2 264.129 6.431 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 680.578K Pc= 53.047bar Vc= 314.500cm3/mol Tb= 506.360K (Alcohol, CdHR2, CdHR2, CdHR2, CdR3, Alcohol, CsH3R) p14o3j 2 346.094 6.112 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 602.509K Pc= 42.775bar Vc= 338.500cm3/mol Tb= 416.330K (Aldehyde_Ocentered, Aldehyde_Ccentered, CsH2R2, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CsH3R) b2e14o1j 2 347.662 5.580 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 584.171K Pc= 53.279bar Vc= 273.500cm3/mol Tb= 392.400K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) p4e2o5oh3j 2 312.486 6.369 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 644.716K Pc= 44.983bar Vc= 320.500cm3/mol Tb= 464.010K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CdHR2, CdHR2, Alcohol) p25o4j 2 308.401 6.295 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 644.716K Pc= 46.977bar Vc= 320.500cm3/mol Tb= 464.010K (Alcohol, CdHR2, CdHR2, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CsH3R) p23de 2 363.390 5.560 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 505.543K Pc= 41.409bar Vc= 275.500cm3/mol Tb= 321.230K (CsH3R, CdHR2, CddR2, CdHR2, CsH3R) p12de 2 351.247 5.539 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 491.670K Pc= 40.881bar Vc= 276.500cm3/mol Tb= 313.750K (CdH2R, CddR2, CdHR2, CsH2R2, CsH3R) lc6h6 2 382.762 5.585 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 531.847K Pc= 42.943bar Vc= 293.500cm3/mol Tb= 336.580K (CdH2R, CddR2, CdHR2, CdHR2, CddR2, CdH2R) p2y 2 371.875 5.532 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 511.812K Pc= 42.275bar Vc= 277.500cm3/mol Tb= 322.800K (CsH3R, CtR2, CtR2, CsH2R2, CsH3R) p2y4j 2 369.009 5.464 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 511.812K Pc= 44.091bar Vc= 277.500cm3/mol Tb= 322.800K (CsH3R, CtR2, CtR2, CsH2R2, CsH3R) c4h6-1 2 334.904 5.104 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 454.053K Pc= 47.301bar Vc= 221.500cm3/mol Tb= 281.040K (CtHR, CtR2, CsH2R2, CsH3R) chcchch3 2 332.339 5.037 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 454.053K Pc= 49.454bar Vc= 221.500cm3/mol Tb= 281.040K (CtHR, CtR2, CsH2R2, CsH3R) chcch2ch2 2 332.339 5.037 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 454.053K Pc= 49.454bar Vc= 221.500cm3/mol Tb= 281.040K (CtHR, CtR2, CsH2R2, CsH3R) p1y4e 2 348.403 5.338 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 478.783K Pc= 43.974bar Vc= 258.500cm3/mol Tb= 300.600K (CtHR, CtR2, CsH2R2, CdHR2, CdH2R) b13de2m 2 345.425 5.593 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 480.203K Pc= 38.627bar Vc= 278.500cm3/mol Tb= 307.040K (CdH2R, CdR3, CsH3R, CdHR2, CdH2R) b13de2mj 2 342.758 5.527 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 480.203K Pc= 40.210bar Vc= 278.500cm3/mol Tb= 307.040K (CdH2R, CdR3, CsH3R, CdHR2, CdH2R) b1e2m4j 2 337.912 5.640 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 479.889K Pc= 38.151bar Vc= 297.500cm3/mol Tb= 310.360K (CdH2R, CdR3, CsH3R, CsH2R2, CsH3R) b1e2m3j 2 349.664 5.662 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 493.477K Pc= 38.627bar Vc= 296.500cm3/mol Tb= 317.840K (CsH3R, CdR3, CsH3R, CdHR2, CsH3R) b1e3m3j 2 339.078 5.631 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 480.192K Pc= 38.293bar Vc= 290.500cm3/mol Tb= 310.040K (CdH2R, CdHR2, CsHR3, CsH3R, CsH3R) b1e3mj 2 339.078 5.631 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 480.192K Pc= 38.293bar Vc= 290.500cm3/mol Tb= 310.040K (CdH2R, CdHR2, CsHR3, CsH3R, CsH3R) b1e2m3oj 2 313.024 6.052 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 573.886K Pc= 43.340bar Vc= 310.500cm3/mol Tb= 402.100K (CdH2R, CdR3, CsH3R, CsHR3, Alcohol, CsH3R) b2e2m1oj 2 313.097 6.098 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 582.879K Pc= 43.454bar Vc= 315.500cm3/mol Tb= 410.020K (Alcohol, CsH2R2, CdR3, CsH3R, CdHR2, CsH3R) b1e3m3oj 2 322.382 6.005 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 574.888K Pc= 43.684bar Vc= 304.500cm3/mol Tb= 399.430K (CdH2R, CdHR2, CsR4, Alcohol, CsH3R, CsH3R) b2e3m1oj 2 313.097 6.098 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 582.879K Pc= 43.454bar Vc= 315.500cm3/mol Tb= 410.020K (Alcohol, CsH2R2, CdHR2, CdR3, CsH3R, CsH3R) ic4h7-v 2 329.860 5.292 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 455.748K Pc= 43.112bar Vc= 241.500cm3/mol Tb= 287.480K (CdH2R, CdR3, CsH3R, CsH3R) p13de1j 2 353.619 5.359 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 492.266K Pc= 45.043bar Vc= 257.500cm3/mol Tb= 310.430K (CdH2R, CdHR2, CdHR2, CddR2, CdH2R) p1y 2 343.473 5.450 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 478.301K Pc= 41.623bar Vc= 277.500cm3/mol Tb= 303.920K (CtHR, CtR2, CsH2R2, CsH2R2, CsH3R) h135te1o 2 333.357 5.459 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 506.646K Pc= 46.340bar Vc= 329.500cm3/mol Tb= 331.670K (Od, CddR2, CdHR2, CdHR2, CdHR2, CdHR2, CdH2R) ch2chchco 2 303.814 4.853 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 444.966K Pc= 56.617bar Vc= 237.500cm3/mol Tb= 281.750K (CdH2R, CdHR2, CdHR2, CddR2, Od) ch2chcco 2 301.064 4.784 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 444.966K Pc= 59.446bar Vc= 237.500cm3/mol Tb= 281.750K (CdH2R, CdHR2, CdHR2, CddR2, Od) ch2cchco 2 353.005 5.249 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 528.658K Pc= 53.907bar Vc= 237.500cm3/mol Tb= 339.530K (CdH2R, CddR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) ch2chch2cho 2 297.745 5.813 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 545.024K Pc= 46.403bar Vc= 259.500cm3/mol Tb= 379.780K (CdH2R, CdHR2, CsH2R2, CsH2R2, Alcohol) ch2ch2chco 2 296.839 4.901 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 444.964K Pc= 55.775bar Vc= 256.500cm3/mol Tb= 285.070K (CsH3R, CsH2R2, CdHR2, CddR2, Od) ch2chch2co 2 334.799 5.453 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 512.901K Pc= 47.301bar Vc= 257.500cm3/mol Tb= 336.260K (CdH2R, CdHR2, CsH2R2, Aldehyde_Ccentered, Aldehyde_Ocentered) mvk 2 351.062 5.569 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 523.881K Pc= 44.623bar Vc= 246.500cm3/mol Tb= 341.470K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdH2R) mjvk 2 347.943 5.500 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 523.881K Pc= 46.593bar Vc= 246.500cm3/mol Tb= 341.470K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdH2R) mvjk-p 2 347.943 5.500 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 523.881K Pc= 46.593bar Vc= 246.500cm3/mol Tb= 341.470K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdH2R) mvjk-s 2 347.943 5.500 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 523.881K Pc= 46.593bar Vc= 246.500cm3/mol Tb= 341.470K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdH2R) p134te1o 2 328.708 5.009 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 484.565K Pc= 56.278bar Vc= 273.500cm3/mol Tb= 307.900K (Od, CddR2, CdHR2, CdHR2, CddR2, CdH2R) b3e2oj 2 303.072 5.705 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 548.415K Pc= 49.039bar Vc= 253.500cm3/mol Tb= 379.340K (CdH2R, CdHR2, CsHR3, Alcohol, CsH3R) c#ccjcc 2 340.779 5.384 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 478.301K Pc= 43.397bar Vc= 277.500cm3/mol Tb= 303.920K (CtHR, CtR2, CsH2R2, CsH2R2, CsH3R) c#ccho 2 343.033 4.884 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 492.255K Pc= 60.655bar Vc= 182.500cm3/mol Tb= 306.820K (CtHR, CtR2, Aldehyde_Ccentered, Aldehyde_Ocentered) p4e1o2j 2 310.406 5.992 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 579.891K Pc= 45.654bar Vc= 295.500cm3/mol Tb= 406.820K (Alcohol, CdHR2, CdHR2, CsH2R2, CdHR2, CdH2R) evk 2 355.474 5.923 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 546.412K Pc= 39.407bar Vc= 302.500cm3/mol Tb= 364.350K (CsH3R, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdH2R) ejvk-p 2 352.253 5.855 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 546.412K Pc= 41.039bar Vc= 302.500cm3/mol Tb= 364.350K (CsH3R, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdH2R) ejvk-sa 2 352.253 5.855 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 546.412K Pc= 41.039bar Vc= 302.500cm3/mol Tb= 364.350K (CsH3R, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdH2R) evjk-s 2 352.253 5.855 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 546.412K Pc= 41.039bar Vc= 302.500cm3/mol Tb= 364.350K (CsH3R, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdH2R) evjk-p 2 352.253 5.855 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 546.412K Pc= 41.039bar Vc= 302.500cm3/mol Tb= 364.350K (CsH3R, CsH2R2, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdH2R) b12de3m 2 359.228 5.525 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 495.448K Pc= 41.144bar Vc= 277.500cm3/mol Tb= 313.630K (CdH2R, CddR2, CdR3, CsH3R, CsH3R) !-----------------------------furan------------------------------------------------! furan 2 380.115 5.132 0.000 0.000 1.000 f2j 2 380.115 5.132 0.000 0.000 1.000 f3j 2 380.115 5.132 0.000 0.000 1.000 f25h 2 380.115 5.132 0.000 0.000 1.000 f23h 2 380.115 5.132 0.000 0.000 1.000 c3h3cho-c 2 356.232 5.321 0.000 0.000 1.000 c3h3cho-t 2 356.232 5.321 0.000 0.000 1.000 c3h3cho-c 2 356.232 5.321 0.000 0.000 1.000 furop1 2 356.232 5.321 0.000 0.000 1.000 furop2 2 356.232 5.321 0.000 0.000 1.000 c4h5o-2 2 378.951 5.220 0.000 0.000 1.000 c4h5o-3 2 378.951 5.220 0.000 0.000 1.000 c5h6o 2 364.000 5.559 0.000 0.000 1.000 c5h8o 2 351.901 5.849 0.000 0.000 1.000 thf 2 377.786 5.308 0.000 0.000 1.000 thf-2j 2 377.786 5.308 0.000 0.000 1.000 thf-3j 2 377.786 5.308 0.000 0.000 1.000 chchchco 2 303.814 4.853 0.000 0.000 1.000 chcchco 2 313.195 4.571 0.000 0.000 1.000 chcchcho 2 323.027 5.375 0.000 0.000 1.000 ch2chco 2 290.784 4.616 0.000 0.000 1.000 chcch2cho 2 349.286 5.235 0.000 0.000 1.000 ! miscellaneous p13de 2 408.000 5.200 0.000 0.000 1.000 ! = to c*cc*cc, 1,3-pentadiene cpe21o3j 2 450.000 5.500 0.000 0.000 1.000 ! = c5h4o, cyclopentadienone