n2 1 97.53 3.621 0 1.76 4 ! he 0 10.200 2.576 0.000 0.000 0.000 ! * ar 0 136.500 3.330 0.000 0.000 0.000 o 0 80.000 2.750 0.000 0.000 0.000 o2 1 107.400 3.458 0.000 1.600 3.800 h 0 145 2.05 0 0 0 ! oh 1 80 2.75 0 0 0 ! oh* 1 80.000 2.750 0.000 0.000 0.000 !wkm ho2 2 107.400 3.458 0.000 0.000 1.000 ! h2 1 38.000 2.920 0.000 0.790 280.000 h2o 2 572.400 2.605 1.844 0.000 4.000 h2o2 2 107.400 3.458 0.000 0.000 3.800 c 0 71.400 3.298 0.000 0.000 0.000 ! * co 1 98.100 3.650 0.000 1.950 1.800 co2 1 244.000 3.763 0.000 2.650 2.100 ch 1 80.000 2.750 0.000 0.000 0.000 ch* 1 80.000 2.750 0.000 0.000 0.000!wkm hco 2 498.000 3.590 0.000 0.000 0.000 ocho 2 498.000 3.590 0.000 0.000 2.000 ! wjp hoco 2 498.000 3.590 0.000 0.000 2.000 !wkm =ocho llnl o2cho 2 436 3.97 0 0 2 !wjp ch2 1 144 3.8 0 0 0 ! ch2(s) 1 144 3.8 0 0 0 ! ch2o 2 498.000 3.590 0.000 0.000 2.000 hcoh 2 498.000 3.590 0.000 0.000 1.000 hocho 2 436.000 3.970 0.000 0.000 2.000 ! wjp ho2cho 2 436.000 3.970 0.000 0.000 2.000 ! wjp ch3 1 144 3.8 0 0 0 ! ch3o 2 417 3.69 1.7 0 2 ! ch2oh 2 417.000 3.690 1.700 0.000 2.000 ch3o2 2 481.800 3.626 1.7 0.000 1.000 ! ch3oh hoch2o 2 470.6 4.41 0 0 1.5 !wjp ch4 2 141.400 3.746 0.000 2.600 13.000 ch3oh 2 481.8 3.626 0 0 1 !sve ch3o2h 2 481.800 3.626 0.000 0.000 1.000 ! wjp c2h 1 265.300 3.721 0.000 0.000 2.500 ! nmm hcco 2 150.000 2.500 0.000 0.000 1.000 ! * c2h2 1 265.300 3.721 0.000 0.000 2.500 ! nmm h2cc 2 209.000 4.100 0.000 0.000 2.500 ch2co 2 436 3.97 0 0 2 ! hccoh 2 436.000 3.970 0.000 0.000 2.000 c2h3 2 265.300 3.721 0.000 0.000 1.000 ! nmm c2h3o1-2 2 436.000 3.970 0.000 0.000 2.000 ! wjp same as ch2co ch3co 2 436.000 3.970 0.000 0.000 2.000 ch2cho 2 436 3.97 0 0 2 ! c2h2oh 2 224.700 4.162 0.000 0.000 1.000 ! * ch3co2 2 436.000 3.970 0.000 0.000 2.000 ! wjp ch2ocho 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3oco 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3co3 2 436.000 3.970 0.000 0.000 2.000 ! wjp o2ch2cho 2 275.049 5.428 0.0 0.0 1.0 !KS, RMG ho2ch2co 2 279.007 5.505 1.3 0.0 1.0 !KS, RMG och2ocho 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 hoch2oco 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 c2h4 2 238.400 3.496 0.000 0.000 1.500 ! nmm c2h4o1-2 2 436.000 3.970 0.000 0.000 2.000 ! wjp same as ch2co ch3cho 2 436.000 3.970 0.000 0.000 2.000 c2h3oh 2 470.600 4.410 0.000 0.000 1.500 !wkm =c2h5oh llnl c2h3ooh 2 436 3.97 0.0 0.0 2.0 ch3ocho 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3co3h 2 436.000 3.970 0.000 0.000 2.000 ! wjp c2h5 2 247.5 4.35 0 0 1.5 !nmm c2h5o 2 470.6 4.41 0 0 1.5 !nmm pc2h4oh 2 470.600 4.410 0.000 0.000 1.500 ! nmm sc2h4oh 2 470.600 4.410 0.000 0.000 1.500 ! nmm ch3och2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 c2h4o2h 2 470.600 4.410 0.000 0.000 1.500 ! wjp c2h5o2 2 470.600 4.410 0.000 0.000 1.500 ! wjp ch3och2o 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 o2c2h4oh 2 523.2 5.664 1.7 0 1 !wjp c2h6 2 247.500 4.350 0.000 0.000 1.500 ! nmm c2h5oh 2 470.600 4.410 0.000 0.000 1.500 ! nmm ch3och3 2 395.0 4.037 1.3 0.0 1.0 ! sve,rpd c2h5o2h 2 470.600 4.410 0.000 0.000 1.500 ! wjp c3h3 1 324.800 4.290 0.000 0.000 1.000 ! nmm c2h3co 2 443.200 4.120 0.000 0.000 1.000 ! nmm chchcho 2 332.077 5.169 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 489.603K Pc= 51.757bar Vc= 201.500cm3/mol Tb= 313.380K (CdH2R, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) c3h4-a 1 324.800 4.290 0.000 0.000 1.000 ! nmm c3h4-p 1 324.800 4.290 0.000 0.000 1.000 ! nmm\ cc3h4 1 252.000 4.760 0.000 0.000 1.000 ch3chco 2 443.2 4.12 0 0 1 !nmm c2h3cho 2 428.8 4.958 2.9 0 1 !wjp:tcpcacrolein,poling,4thed. c3h5-a 2 316.000 4.220 0.000 0.000 1.000 c3h5-t 2 316.000 4.220 0.000 0.000 1.000 c3h5-s 2 316.000 4.220 0.000 0.000 1.000 ch3coch2 2 435.500 4.860 2.9 0.000 1.000 ! ch3coch3 c2h5co 2 424.600 4.820 0.000 0.000 1.000 ! nmm c3h5o 2 411.000 4.820 0.000 0.000 1.000 ! nmm ch2ch2cho 2 424.600 4.820 0.000 0.000 1.000 ! nmm ch2cch2oh 2 481.500 4.997 1.700 0.000 1.000 c3h6 2 307.8 4.14 0 0 1 !nmm ch3coch3 2 435.5 4.86 0 0 1 !nmm c2h5cho 2 435.2 4.662 2.7 0.0 1.0 ! wjp ic3h5oh 2 459.5 5.036 1.7 0.0 1.0 ! wjp c3h5oh 2 481.5 4.997 1.7 0.0 1.0 ! wjp ac3h5ooh 2 481.5 4.997 1.7 0.0 1.0 ! wjp nc3h7oh nc3h7 2 303.4 4.81 0 0 1 !nmm ic3h7 2 303.4 4.81 0 0 1 !nmm c3h6oh 2 487.900 4.820 0.000 0.000 1.000 ! nmm nc3h7o 2 481.5 4.997 1.7 0.0 1.0 ! wjp ic3h7o 2 459.5 5.036 1.7 0.0 1.0 ! wjp tc3h6oh 2 459.5 5.036 1.7 0 1 !wjp nc3h7o2 2 481.5 4.997 1.7 0.0 1.0 ! wjp ic3h7o2 2 459.5 5.036 1.7 0.0 1.0 ! wjp c3h8 2 303.400 4.810 0.000 0.000 1.000 ! nmm ic3h5co 2 436.4 5.352 0 0 1 !wjp ic3h6co 2 436.4 5.352 0 0 1 !wjp ic3h5cho 2 436.4 5.352 0 0 1 !wjp nc3h7co 2 464.2 5.009 2.6 0.0 1.0 ! wjp c3h6cho-1 2 464.2 5.009 2.6 0.0 1.0 ! wjp c3h6cho-2 2 464.2 5.009 2.6 0.0 1.0 ! wjp c3h6cho-3 2 464.2 5.009 2.6 0.0 1.0 ! wjp ic3h6cho 2 436.4 5.352 0.0 0.0 1.0 ! wjp tc3h6cho 2 436.4 5.352 0.0 0.0 1.0 ! wjp ic3h7co 2 436.4 5.352 0 0 1 !wjp ic4h6oh 2 502.2 5.356 1.8 0 1 !wjp tc3h6ocho 2 436.4 5.352 0 0 1 !wjp nc3h7cho 2 464.2 5.009 2.6 0.0 1.0 ! tcpc ic3h7cho 2 436.4 5.352 0 0 1 !wjp,tcpc,isobutyraldehyde ic4h7oh 2 502.2 5.356 1.8 0.0 1.0 ! wjp c4h2 1 357.000 4.720 0.000 0.000 1.000 ! nmm h2c4o 2 357.000 5.180 0.000 0.000 1.000 ! jam c4h3-i 2 357.000 5.180 0.000 0.000 1.000 !wkm c4h3-n 2 357.000 5.180 0.000 0.000 1.000 !wkm c4h4 2 357.000 5.180 0.000 0.000 1.000 !wkm ch2ccch2 2 349.855 4.991 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 469.893K Pc= 52.056bar Vc= 201.500cm3/mol Tb= 286.660K (CdH2R, CddR2, CddR2, CdH2R) c4h5-i 2 357.000 5.180 0.000 0.000 1.000 !wkm c4h5-n 2 357.000 5.180 0.000 0.000 1.000 !wkm c4h5-2 2 357.000 5.180 0.000 0.000 1.000 ! 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) sc3h5co 2 464.2 5.009 2.6 0 1 !tcpc c4h6 2 357.000 4.720 0.000 0.000 1.000 ! nmm c4h612 2 357.000 5.180 0.000 0.000 1.000 c4h6-2 2 357.000 5.180 0.000 0.000 1.000 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) c4h6o25 1 357.000 5.180 0.000 0.000 1.000 c2h3choch2 1 357.000 5.180 0.000 0.000 1.000 c4h6o23 1 357.000 5.180 0.000 0.000 1.000 c2h5chco 2 436.950 5.016 0.000 0.000 0.000 !flamemaster sc3h5cho 2 464.2 5.009 2.6 0 1 !tcpc oc4h6o 2 496.000 5.200 0.000 0.000 1.000 !wkm =oc5h7o c4h71-1 2 357.1 4.72 0 0 1 !h2c4o c4h71-2 2 357.1 4.72 0 0 1 !h2c4o c4h71-3 2 357.1 4.72 0 0 1 !h2c4o c4h71-4 2 357.1 4.72 0 0 1 !h2c4o c4h72-2 2 357.1 4.72 0 0 1 !h2c4o ic4h7 2 355.000 4.650 0.000 0.000 1.000 ! nmm ch3chcoch3 2 440.584 5.040 0.000 0.000 0.000 !flamemaster ch2ch2coch3 2 435.500 4.860 2.9 0.000 1.000 ! ch3coch3 c4h7o 2 496 5.2 0 0 1 !nmm ic4h7o 2 496.000 5.200 0.000 0.000 1.000 ! nmm c4h8-1 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h8-2 2 355.000 4.650 0.000 0.000 1.000 ! nmm ic4h8 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h8o1-2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8o1-3 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8o1-4 2 447.3 5.078 1.7 0.0 1.0 ! wjp, tcpc tetrahydrofuran c4h8o2-3 2 496.000 5.200 0.000 0.000 1.000 ! wjp ic4h8o 2 436.4 5.352 0 0 1 !wjp,isobutyraldehyde(ic3h7cho) cc4h8o 2 444.197 5.063 0.000 0.000 0.000 !flamemaster ic4h7ooh 2 498.949 5.410 0.000 0.000 0.000 !flamemaster pc4h9 2 352.000 5.240 0.000 0.000 1.000 ! nmm sc4h9 2 352.000 5.240 0.000 0.000 1.000 ! nmm tc4h9 2 352.000 5.240 0.000 0.000 1.000 ! nmm ic4h9 2 352.000 5.240 0.000 0.000 1.000 ! nmm ic4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm sc4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm tc4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm c4h8oh 2 496.000 5.200 0.000 0.000 1.000 ! nmm pc4h8oh 2 496.000 5.200 0.000 0.000 1.000 ! nmm sc4h8oh 2 496.000 5.200 0.000 0.000 1.000 ! nmm pc4h9o 2 496 5.2 0 0 1 !nmm sc4h9o 2 496 5.2 0 0 1 !nmm ic4h8oh 2 496.000 5.200 0.000 0.000 1.000 ! nmm c4h10 2 350.9 5.206 0.0 0.0 1.0 ! wjp ic4h10 2 335.7 5.208 0.1 0.0 1.0 ! wjp tc4h8cho 2 489.084 5.348 0.000 0.000 0.000 !flamemaster p1234qe 2 378.121 5.148 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 510.784K Pc= 51.757bar Vc= 237.500cm3/mol Tb= 312.810K (CdH2R, CddR2, CddR2, CddR2, CdH2R) p123te 2 370.633 5.354 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 507.975K Pc= 46.151bar Vc= 256.500cm3/mol Tb= 317.020K (CdH2R, CddR2, CddR2, CdHR2, CsH3R) p123te1j 2 367.752 5.285 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 507.975K Pc= 48.225bar Vc= 256.500cm3/mol Tb= 317.020K (CdH2R, CddR2, CddR2, CdHR2, CsH3R) p123te4j 2 374.602 5.350 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 512.784K Pc= 46.657bar Vc= 258.500cm3/mol Tb= 319.480K (CdH2R, CdHR2, CtR2, CtR2, CsH3R) p123te5j 2 374.602 5.350 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 512.784K Pc= 46.657bar Vc= 258.500cm3/mol Tb= 319.480K (CsH3R, CtR2, CtR2, CdHR2, CdH2R) p124te 2 356.394 5.427 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 492.266K Pc= 43.169bar Vc= 257.500cm3/mol Tb= 310.430K (CdH2R, CddR2, CdHR2, CdHR2, CdH2R) p124te1j 2 358.060 5.291 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 492.889K Pc= 46.530bar Vc= 257.500cm3/mol Tb= 308.080K (CtHR, CtR2, CdHR2, CdHR2, CsH3R) p124te3j 2 374.602 5.350 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 512.784K Pc= 46.657bar Vc= 258.500cm3/mol Tb= 319.480K (CsH3R, CtR2, CtR2, CdHR2, CdH2R) p124te4j 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, CddR2, CdHR2, CdHR2, CdH2R) p124te5j 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, CddR2, CdHR2, CdHR2, CdH2R) b13de2m4j 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) p13de1j 2 346.876 5.564 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 490.286K Pc= 40.466bar Vc= 276.500cm3/mol Tb= 314.640K (CdH2R, CdHR2, CdHR2, CdHR2, CsH3R) p13de2j 2 346.876 5.564 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 490.286K Pc= 40.466bar Vc= 276.500cm3/mol Tb= 314.640K (CdH2R, CdHR2, CdHR2, CdHR2, CsH3R) 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) p13de 2 408.000 5.200 0.000 0.000 1.000 !wkm =c*ccjc*c p4e1y 2 408.000 5.200 0.000 0.000 1.000 !wkm =c*ccjc*c c6h5oh 2 450.000 5.500 0.000 0.000 1.000 ! nmm c6h5o 2 450.000 5.500 0.000 0.000 1.000 ! jam c6h6 2 468.500 5.230 0.000 10.30 1.000 ! nmm c6h5 2 412.300 5.349 0.000 0.000 1.000 ! jam l-c6h4 2 412.300 5.349 0.000 0.000 1.000 !(jam) c-c6h4 2 464.8 5.29 0.00 10.32 0.000 ! benze c6h3 2 357.000 5.180 0.000 0.000 1.000 c6h2 1 408.000 5.200 0.000 0.000 1.000 ! nmm c6h5oo 2 464.800 5.290 0.000 10.320 0.000 ! c6h5cho 2 622.400 5.530 0.000 0.000 1.000 ! nmm o-c6h4o2 2 450.000 5.500 0.000 0.000 1.000 oc6h4oh 2 621.100 5.640 0.000 0.000 1.000 ! nmm c6h4oh 2 464.800 5.290 0.000 10.320 0.000 ! p-oc6h5oj 2 450.000 5.500 0.000 0.000 1.000 o-oc6h5oj 2 450.000 5.500 0.000 0.000 1.000 p-c6h4o2 2 450.000 5.500 0.000 0.000 1.000 p-c6h3o2 2 450.000 5.500 0.000 0.000 1.000 c5h4oh 2 511.398 5.357 0.000 0.000 1.000 ! =c5h4o, mc 06/2005 c5h4o 2 511.398 5.357 0.000 0.000 1.000 ! cyclopentadiene-1-one, calculated using pc,tc from nist database, mc 06/2005 c5h5o 2 511.398 5.357 0.000 0.000 1.000 ! =c5h4o, mc 06/2005 c5h5oh 2 511.398 5.357 0.000 0.000 1.000 ! =c5h4o, mc 06/2005 c5h3o 2 511.398 5.357 0.000 0.000 1.000 ! =c5h4o, mc 06/2005 oc5h7o 2 496.000 5.200 0.000 0.000 1.000 !wkm =o2c4h8oh-1 oc4h5o 2 496.000 5.200 0.000 0.000 1.000 !wkm =oc5h7o c5h6-l 2 408.000 5.200 0.000 0.000 1.000 !wkm =c5h7 llnl website c5h6 2 408.000 5.200 0.000 0.000 1.000 ! nmm cpe31o2j 2 408.000 5.200 0.000 0.000 1.000 ! nmm cpe24j5oh 2 408.000 5.200 0.000 0.000 1.000 ! nmm c5h7 2 408.000 5.200 0.000 0.000 1.000 ! c5h5 1 408.000 5.200 0.000 0.000 1.000 ! nmm c*ccjc*c 2 408.000 5.200 0.000 0.000 1.000 !wkm =c5h7 llnl website c#cc*ccj 2 408.000 5.200 0.000 0.000 1.000 !wkm =c5h7 llnl website c5h6-l 2 408.000 5.200 0.000 0.000 1.000 !wkm =c5h7 llnl website c*cc*ccj 2 408.000 5.200 0.000 0.000 1.000 !wkm =c*ccjc*c cj*cc*cc*o 2 523.2 5.664 1.7 0.0 1.0 !wkm =c*ccjc*coh c*ccjc*coh 2 523.2 5.664 1.7 0.0 1.0 !wkm = 1c5h11oh llnl cj*cc*o 2 443.200 4.120 0.000 0.000 1.000 ! nmm c*cc*ccoh 2 523.2 5.664 1.7 0.0 1.0 !wkm =c*ccjc*coh c*ccjc*o 2 502.2 5.356 1.8 0.0 1.0 !wkm =nc4h9oh llnl hoc*cc*o 2 435.2 4.662 2.7 0.0 1.0 !wkm =c3h6ooh1-2 llnl hoc*ccj*o 2 435.2 4.662 2.7 0.0 1.0 !wkm =c3h6ooh1-2 llnl o2cchooj 2 470.600 4.410 0.000 0.000 1.500 !wkm =o2c2h4o2h llnl !! DMF dmf25 2 397.280 5.953 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 596.251K Pc= 41.731bar Vc= 306.500cm3/mol Tb= 391.860K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, CsH3R, Ether_ring) dmf25acar 2 397.280 5.953 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 596.251K Pc= 41.731bar Vc= 306.500cm3/mol Tb= 391.860K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, CsH3R, Ether_ring) dmf25bcar 2 397.280 5.953 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 596.251K Pc= 41.731bar Vc= 306.500cm3/mol Tb= 391.860K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, CsH3R, Ether_ring) dmf252j 2 393.765 5.882 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 596.251K Pc= 43.511bar Vc= 306.500cm3/mol Tb= 391.860K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, CsH3R, Ether_ring) dmf253j 2 393.765 5.882 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 596.251K Pc= 43.511bar Vc= 306.500cm3/mol Tb= 391.860K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, CsH3R, Ether_ring) dmf252oj 2 346.608 6.193 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 678.324K Pc= 49.804bar Vc= 316.500cm3/mol Tb= 478.660K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringHR2, CsringHR3, Alcohol, Ether_ring) mf25cho 2 394.596 6.057 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 651.989K Pc= 46.026bar Vc= 323.500cm3/mol Tb= 440.520K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, Aldehyde_Ccentered, Aldehyde_Ocentered, Ether_ring) mf2j5cho 2 390.535 5.982 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 651.989K Pc= 48.092bar Vc= 323.500cm3/mol Tb= 440.520K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, Aldehyde_Ccentered, Aldehyde_Ocentered, Ether_ring) mf25cjo 2 390.535 5.982 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 651.989K Pc= 48.092bar Vc= 323.500cm3/mol Tb= 440.520K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, Aldehyde_Ccentered, Aldehyde_Ocentered, Ether_ring) mf25oh 2 335.998 5.963 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 657.348K Pc= 54.066bar Vc= 269.500cm3/mol Tb= 461.160K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, Alcohol, Ether_ring) mf2j5oh 2 331.659 5.885 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 657.348K Pc= 56.703bar Vc= 269.500cm3/mol Tb= 461.160K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, Alcohol, Ether_ring) mf25oj 2 417.666 5.816 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 645.301K Pc= 49.315bar Vc= 270.500cm3/mol Tb= 423.010K (CsH3R, CsringHR3, CdringHR2, CdringHR2, Ketone_ring, Ketone_Ocentered, Ether_ring) dmf25ch2 2 392.006 5.820 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 583.821K Pc= 43.511bar Vc= 288.500cm3/mol Tb= 381.060K (CdH2R, CdringR3, CdringHR2, CdringHR2, CdringR3, CdH2R, Ether_ring) dmf25ch22j 2 388.551 5.749 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 583.821K Pc= 45.408bar Vc= 288.500cm3/mol Tb= 381.060K (CdH2R, CdringR3, CdringHR2, CdringHR2, CdringR3, CdH2R, Ether_ring) dmf25ch23j 2 388.551 5.749 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 583.821K Pc= 45.408bar Vc= 288.500cm3/mol Tb= 381.060K (CdH2R, CdringR3, CdringHR2, CdringHR2, CdringR3, CdH2R, Ether_ring) dmf25ch23h4j 2 390.617 5.860 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 589.391K Pc= 43.397bar Vc= 304.500cm3/mol Tb= 386.880K (CdH2R, CdringR3, CsringH2R2, CdringHR2, CdringR3, CsH3R, Ether_ring) dmf25ch22h1j 2 389.050 5.846 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 577.452K Pc= 42.386bar Vc= 303.500cm3/mol Tb= 377.230K (CsH3R, CsringHR3, CdringHR2, CdringHR2, CdringR3, CdH2R, Ether_ring) dmf25ch2bcar 2 392.006 5.820 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 583.821K Pc= 43.511bar Vc= 288.500cm3/mol Tb= 381.060K (CdH2R, CdringR3, CdringHR2, CdringHR2, CdringR3, CdH2R, Ether_ring) dmf25ch22m1j 2 392.006 5.820 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 583.821K Pc= 43.511bar Vc= 288.500cm3/mol Tb= 381.060K (CdH2R, CdringR3, CdringHR2, CdringHR2, CdringR3, CdH2R, Ether_ring) dmf25ch23m4j 2 392.006 5.820 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 583.821K Pc= 43.511bar Vc= 288.500cm3/mol Tb= 381.060K (CdH2R, CdringR3, CdringHR2, CdringHR2, CdringR3, CdH2R, Ether_ring) dmf252h3j 2 393.765 5.882 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 596.251K Pc= 43.511bar Vc= 306.500cm3/mol Tb= 391.860K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, CsH3R, Ether_ring) dmf253h2j 2 391.172 5.956 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 583.059K Pc= 40.570bar Vc= 319.500cm3/mol Tb= 383.050K (CsH3R, CsringHR3, CsringH2R2, CdringHR2, CdringR3, CsH3R, Ether_ring) dmf252oh3j 2 346.951 6.217 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 673.995K Pc= 48.698bar Vc= 336.500cm3/mol Tb= 475.470K (CsH3R, CsringR4, Alcohol, CsringH2R2, CdringHR2, CdringR3, CsH3R, Ether_ring) che21o4j 2 437.287 5.899 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 657.683K Pc= 47.366bar Vc= 298.500cm3/mol Tb= 427.880K (Ketone_Ocentered, Ketone_ring, CsringH2R2, CsringH2R2, CsringH2R2, CdringHR2, CdringHR2) chde241o 2 442.630 5.882 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 659.380K Pc= 47.628bar Vc= 284.500cm3/mol Tb= 427.040K (Ketone_Ocentered, Ketone_ring, CsringH2R2, CdringHR2, CdringHR2, CdringHR2, CdringHR2) chde251o 2 442.630 5.882 0.000 0.000 1.000 ! CHDE251O cpe21cjo 2 450.000 5.500 0.000 0.000 1.000 ! nmm !!c6h5oh 2 450.000 5.500 0.000 0.000 1.000 ! nmm 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) h34de2o-c 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) h34de2o-t 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) h45de2o3j-c 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) h45de2o3j-c2 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) h45de2o3j-t 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) h45de2o3j-t2 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) 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) h45de2o3oj 2 323.594 6.386 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 670.920K Pc= 46.593bar Vc= 351.500cm3/mol Tb= 482.240K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsHR3, Alcohol, CdHR2, CddR2, CdH2R) h45de2o1j 2 325.933 6.102 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 606.450K Pc= 45.104bar Vc= 333.500cm3/mol Tb= 425.370K (CdH2R, CdR3, Alcohol, CsH2R2, CdHR2, CddR2, 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) h3e5y2o1j 2 385.502 5.808 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 585.840K Pc= 44.504bar Vc= 319.500cm3/mol Tb= 384.830K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CtR2, CtHR) h345te2o1j 2 393.374 5.792 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 600.254K Pc= 46.089bar Vc= 318.500cm3/mol Tb= 393.770K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CddR2, CddR2, 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) 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) h4e2o1j 2 319.623 6.341 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 604.924K Pc= 40.518bar Vc= 352.500cm3/mol Tb= 429.580K (CdH2R, CdR3, Alcohol, CsH2R2, CdHR2, CdHR2, CsH3R) 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) h4e2o5j 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, CsH2R2, CdHR2, CdHR2, CsH3R) h3e2o1j 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) 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, CsH3R, Alcohol) 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) h45de2o1j3m 2 386.207 6.331 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 609.413K Pc= 36.598bar Vc= 388.500cm3/mol Tb= 412.940K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsHR3, CsH3R, CdHR2, CddR2, CdH2R) h35de2o1j5m 2 383.114 6.440 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 607.481K Pc= 34.765bar Vc= 395.500cm3/mol Tb= 414.150K (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CdHR2, CdHR2, CdR3, CdH2R, CsH3R) 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) p13de1o 2 322.474 5.224 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 482.842K Pc= 49.944bar Vc= 292.500cm3/mol Tb= 312.110K (Od, CddR2, CdHR2, CdHR2, CdHR2, CsH3R) 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) 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 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) mvk3j 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) 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 (CsH3R, CsHR3, Alcohol, CdHR2, CdH2R) mf2 2 389.573 5.541 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.166K Pc= 48.427bar Vc= 250.500cm3/mol Tb= 364.000K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) mf2acar2 2 389.573 5.541 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.166K Pc= 48.427bar Vc= 250.500cm3/mol Tb= 364.000K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) mf2bcar3 2 389.573 5.541 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.166K Pc= 48.427bar Vc= 250.500cm3/mol Tb= 364.000K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) mf2bcar4 2 389.573 5.541 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.166K Pc= 48.427bar Vc= 250.500cm3/mol Tb= 364.000K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) mf2acar5 2 389.573 5.541 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.166K Pc= 48.427bar Vc= 250.500cm3/mol Tb= 364.000K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) mf22j 2 386.179 5.469 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.166K Pc= 50.658bar Vc= 250.500cm3/mol Tb= 364.000K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) mf22oj 2 328.103 5.823 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 651.070K Pc= 58.006bar Vc= 269.500cm3/mol Tb= 456.180K (Alcohol, CsH2R2, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) f2cho 2 390.066 5.633 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 625.177K Pc= 53.828bar Vc= 267.500cm3/mol Tb= 412.660K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) f2cjo 2 386.081 5.556 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 625.177K Pc= 56.447bar Vc= 267.500cm3/mol Tb= 412.660K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) f2oh 2 332.589 5.519 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 630.326K Pc= 64.103bar Vc= 213.500cm3/mol Tb= 433.300K (Alcohol, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) f2oj 2 412.808 5.404 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 630.367K Pc= 59.629bar Vc= 215.500cm3/mol Tb= 404.800K (Ketone_Ocentered, Ketone_ring, CdringHR2, CdringHR2, CsringH2R2, Ether_ring) mf22oh3j 2 351.924 5.966 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 641.229K Pc= 50.371bar Vc= 315.500cm3/mol Tb= 443.540K (CsH3R, CsringR4, Alcohol, CdringHR2, CdringHR2, CsringH2R2, CsringH2R2) mf25oh4j 2 351.924 5.966 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 641.229K Pc= 50.371bar Vc= 315.500cm3/mol Tb= 443.540K (CsH3R, CsringR4, Alcohol, CdringHR2, CdringHR2, CsringH2R2, CsringH2R2) mf23j 2 386.179 5.469 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.166K Pc= 50.658bar Vc= 250.500cm3/mol Tb= 364.000K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) mf24j 2 386.179 5.469 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.166K Pc= 50.658bar Vc= 250.500cm3/mol Tb= 364.000K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) mf25j 2 386.179 5.469 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 568.166K Pc= 50.658bar Vc= 250.500cm3/mol Tb= 364.000K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringHR2, Ether_ring) mf22h 2 382.872 5.545 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 554.632K Pc= 46.977bar Vc= 263.500cm3/mol Tb= 355.190K (CsH3R, CsringHR3, CsringH2R2, CdringHR2, CdringHR2, Ether_ring) mf23h22j 2 382.872 5.545 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 554.632K Pc= 46.977bar Vc= 263.500cm3/mol Tb= 355.190K (CsH3R, CsringHR3, CsringH2R2, CdringHR2, CdringHR2, Ether_ring) mf24h25j 2 385.035 5.558 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 566.815K Pc= 48.158bar Vc= 264.500cm3/mol Tb= 364.840K (CsH3R, CdringR3, CdringHR2, CsringH2R2, CsringH2R2, Ether_ring) mf25h24j 2 385.035 5.558 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 566.815K Pc= 48.158bar Vc= 264.500cm3/mol Tb= 364.840K (CsH3R, CdringR3, CdringHR2, CsringH2R2, CsringH2R2, Ether_ring) p23de1o 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-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) 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) p34de2o 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-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) 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) p34de1o2j 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-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) 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) p14de1o3j-rc 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) 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) p24de1o1j-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) p24de1o1j-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) p3e1o2j 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-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) p15de1oh3j-c1 2 350.062 5.824 0.000 0.000 1.000 p15de1oh3j-rc 2 350.062 5.824 0.000 0.000 1.000 c-c31o2c2h4 2 350.062 5.824 0.000 0.000 1.000 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) p3e1o2j-t2 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) p2e1o1j-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) 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) 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) 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) 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) 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) 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) 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) 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, CsH3R, Alcohol) 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, CsH3R, Ketone_Ocentered) p4e2o5oh3j 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 (CsH3R, CdR3, CdHR2, Alcohol, 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 (CsH3R, Ketone_Ccentered, Ketone_Ocentered, CsH2R2, CdHR2, CdHR2, Alcohol) 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 (Od, CddR2, CdHR2, CdHR2, CdH2R) ch2chchcho 2 345.955 5.468 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 526.382K Pc= 47.959bar Vc= 256.500cm3/mol Tb= 343.740K (CsH3R, CdHR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) ch3chchco 1 357.000 5.180 0.000 0.000 1.000 ch2ch2chco 1 357.000 5.180 0.000 0.000 1.000 ch2chch2co 1 357.000 5.180 0.000 0.000 1.000 ch2chch2cho 2 496.000 5.200 0.0000 0.000 1.000 ! nmm ch3chchcho 1 357.000 5.180 0.000 0.000 1.000 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) !! 2-ETHYLFURAN e2f 2 397.280 5.953 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 596.251K Pc= 41.731bar Vc= 306.500cm3/mol Tb= 391.860K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, CsH3R, Ether_ring) e2f2j 2 397.280 5.953 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 596.251K Pc= 41.731bar Vc= 306.500cm3/mol Tb= 391.860K (CsH3R, CdringR3, CdringHR2, CdringHR2, CdringR3, CsH3R, Ether_ring) 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) 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) p1y 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) h34de1o2j 2 369.775 6.072 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 584.724K Pc= 39.856bar Vc= 348.500cm3/mol Tb= 393.660K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CdHR2, CdHR2, CsH3R) h24de1o1j 2 369.775 6.072 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 584.724K Pc= 39.856bar Vc= 348.500cm3/mol Tb= 393.660K (Aldehyde_Ocentered, Aldehyde_Ccentered, CdHR2, CdHR2, CdHR2, CdHR2, CsH3R) !! FURAN BATTIN LECLERC ESTIMATED BY SOMERS furan 2 380.115 5.132 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 539.296K Pc= 56.874bar Vc= 194.500cm3/mol Tb= 336.140K (CdringHR2, CdringHR2, CdringHR2, CdringHR2, Ether_ring) f2j 2 380.115 5.132 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 539.296K Pc= 56.874bar Vc= 194.500cm3/mol Tb= 336.140K (CdringHR2, CdringHR2, CdringHR2, CdringHR2, Ether_ring) f3j 2 380.115 5.132 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 539.296K Pc= 56.874bar Vc= 194.500cm3/mol Tb= 336.140K (CdringHR2, CdringHR2, CdringHR2, CdringHR2, Ether_ring) f25h 2 380.115 5.132 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 539.296K Pc= 56.874bar Vc= 194.500cm3/mol Tb= 336.140K (CdringHR2, CdringHR2, CdringHR2, CdringHR2, Ether_ring) f23h 2 380.115 5.132 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 539.296K Pc= 56.874bar Vc= 194.500cm3/mol Tb= 336.140K (CdringHR2, CdringHR2, CdringHR2, CdringHR2, Ether_ring) c3h3cho-c 2 356.232 5.321 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 528.658K Pc= 51.461bar Vc= 237.500cm3/mol Tb= 339.530K (CdH2R, CddR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) c3h3cho-t 2 356.232 5.321 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 528.658K Pc= 51.461bar Vc= 237.500cm3/mol Tb= 339.530K (CdH2R, CddR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) c3h3cho-c 2 356.232 5.321 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 528.658K Pc= 51.461bar Vc= 237.500cm3/mol Tb= 339.530K (CdH2R, CddR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) furop1 2 356.232 5.321 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 528.658K Pc= 51.461bar Vc= 237.500cm3/mol Tb= 339.530K (CdH2R, CddR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) furop2 2 356.232 5.321 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 528.658K Pc= 51.461bar Vc= 237.500cm3/mol Tb= 339.530K (CdH2R, CddR2, CdHR2, Aldehyde_Ccentered, Aldehyde_Ocentered) c4h5o-2 2 378.951 5.220 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 537.921K Pc= 53.907bar Vc= 208.500cm3/mol Tb= 336.980K (CdringHR2, CdringHR2, CsringH2R2, CsringH2R2, Ether_ring) c4h5o-3 2 378.951 5.220 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 537.921K Pc= 53.907bar Vc= 208.500cm3/mol Tb= 336.980K (CdringHR2, CdringHR2, CsringH2R2, CsringH2R2, Ether_ring) c5h6o 2 364.000 5.559 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 542.423K Pc= 46.403bar Vc= 288.500cm3/mol Tb= 352.140K (CtHR, CtR2, CsHR3, CsH3R, Aldehyde_Ccentered, Aldehyde_Ocentered) c5h8o 2 351.901 5.849 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 539.574K Pc= 40.364bar Vc= 307.500cm3/mol Tb= 358.700K (CdH2R, CdHR2, CsHR3, CsH3R, Aldehyde_Ccentered, Aldehyde_Ocentered) thf 2 377.786 5.308 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 536.583K Pc= 51.166bar Vc= 222.500cm3/mol Tb= 337.820K (CsringH2R2, CsringH2R2, CsringH2R2, CsringH2R2, Ether_ring) thf-2j 2 377.786 5.308 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 536.583K Pc= 51.166bar Vc= 222.500cm3/mol Tb= 337.820K (CsringH2R2, CsringH2R2, CsringH2R2, CsringH2R2, Ether_ring) thf-3j 2 377.786 5.308 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 536.583K Pc= 51.166bar Vc= 222.500cm3/mol Tb= 337.820K (CsringH2R2, CsringH2R2, CsringH2R2, CsringH2R2, Ether_ring) chchchco 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 (Od, CddR2, CdHR2, CdHR2, CdH2R) chcchco 2 313.195 4.571 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 446.663K Pc= 66.857bar Vc= 218.500cm3/mol Tb= 275.190K (Od, CddR2, CdHR2, CtR2, CtHR) chcchcho 2 323.027 5.375 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 559.913K Pc= 58.272bar Vc= 220.500cm3/mol Tb= 377.380K (Alcohol, CdHR2, CdHR2, CtR2, CtHR) ch2chco 2 290.784 4.616 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 419.883K Pc= 61.515bar Vc= 200.500cm3/mol Tb= 262.190K (CsH3R, CdHR2, CddR2, Od) chcch2cho 2 349.286 5.235 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 515.506K Pc= 52.510bar Vc= 238.500cm3/mol Tb= 329.700K (CtHR, CtR2, CsH2R2, Aldehyde_Ccentered, Aldehyde_Ocentered)