!A comprehensive experimental and modeling study of iso-pentanol combustion ! !Submitted to Combustion and Flame, May 2013 ! !S. Mani Sarathy1*, Sungwoo Park1, Bryan Weber2, Weijing Wang3, Peter Veloo4, !Alexander C. Davis1, Casimir Togbe5, Charles K. Westbrook6, Okjoo Park7, !Guillaume Dayma5, Zhaoyu Luo2, Matthew A. Oehlschlaeger3, Fokion Egolfopoulos7, !Tianfeng Lu2, William J. Pitz6, Chih-Jen Sung2, Philippe Dagaut5 ! !1 Clean Combustion Research Center, King Abdullah University of Science and Technology, Thuwal, Kingdom of Saudi Arabia !2 Department of Mechanical Engineering, University of Connecticut, Storrs, CN, United States !3 Mechanical, Aerospace, and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA !4 Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ, USA !5 CNRS-INSIS, 1C, Ave de la Recherche Scientifique, Orleans Cedex 2, France !6 Lawrence Livermore National Laboratory, Livermore, CA, USA !7 Department of Aerospace and Mechanical Engineering, University of Southern California, Los Angeles, CA 90089, USA ! !*Corresponding Author: !S. Mani Sarathy !mani.sarathy@kaust.edu.sa !Clean Combustion Research Center, King Abdullah University of Science and Technology !Thuwal 23955-6900 !Kingdom of Saudi Arabia ! ! ar 0 136.500 3.330 0.000 0.000 0.000 as 0 1045.500 4.580 0.000 0.000 0.000 ! mec ash 1 199.300 4.215 0.000 0.000 1.000 ! mec ash2 2 229.600 4.180 0.000 0.000 1.000 ! mec c 0 71.400 3.298 0.000 0.000 0.000 ! * c2 1 97.530 3.621 0.000 1.760 4.000 c2o 1 232.400 3.828 0.000 0.000 1.000 ! * cn2 1 232.400 3.828 0.000 0.000 1.000 ! ois c2h 1 265.300 3.721 0.000 0.000 2.500 ! nmm c2h2 1 265.300 3.721 0.000 0.000 2.500 ! nmm c2h2oh 2 224.700 4.162 0.000 0.000 1.000 ! * c2h3 2 265.300 3.721 0.000 0.000 1.000 ! nmm c2h4 2 238.400 3.496 0.000 0.000 1.500 ! nmm c2h5 2 247.500 4.350 0.000 0.000 1.500 ! nmm c2h5oh 2 470.600 4.410 0.000 0.000 1.500 ! hoch2o 2 470.600 4.410 0.000 0.000 1.500 ! wjp hoch2o2h 2 481.800 3.626 1.7 0.000 1.000 ! wjp: ch3oh och2o2h 2 481.800 3.626 1.7 0.000 1.000 ! wjp: ch3oh hoch2o2 2 481.800 3.626 1.7 0.000 1.000 ! wjp: ch3oh c2h4o2h 2 470.600 4.410 0.000 0.000 1.500 ! wjp o2c2h4o2h 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 c2h5o2h 2 470.600 4.410 0.000 0.000 1.500 ! wjp o2c2h4oh 2 523.2 5.664 1.7 0.0 1.0 ! wjp c2h4o1,2 2 387.3 4.349 0.000 0.000 1.500 ! wjp c2h5o 2 470.600 4.410 0.000 0.000 1.500 ! 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 c2h6 2 247.500 4.350 0.000 0.000 1.500 ! nmm c2n 1 232.400 3.828 0.000 0.000 1.000 ! ois c2n2 1 349.000 4.361 0.000 0.000 1.000 ! ois c3h2 2 209.000 4.100 0.000 0.000 1.000 ! * c3h2(s) 2 209.000 4.100 0.000 0.000 1.000 ! * c3h3 1 324.800 4.290 0.000 0.000 1.000 ! nmm c4h3 1 357.000 4.720 0.000 0.000 1.000 ! nmm c3h4o 2 443.200 4.120 0.000 0.000 1.000 ! nmm chchcho 2 443.200 4.120 0.000 0.000 1.000 ! nmm hcccho 2 443.200 4.120 0.000 0.000 1.000 ! nmm hccco 2 443.200 4.120 0.000 0.000 1.000 ! nmm h2cchco 2 443.200 4.120 0.000 0.000 1.000 ! nmm ch3cco 2 443.200 4.120 0.000 0.000 1.000 ! nmm ch3chco 2 443.200 4.120 0.000 0.000 1.000 ! nmm ch2chco 2 443.200 4.120 0.000 0.000 1.000 ! nmm c2h3co 2 443.200 4.120 0.000 0.000 1.000 ! nmm ch2ch2cho 2 424.600 4.820 0.000 0.000 1.000 ! nmm c2h5co 2 424.600 4.820 0.000 0.000 1.000 ! nmm ch3coch3 2 435.500 4.860 0.000 0.000 1.000 ! nmm ch3coch2 2 435.500 4.860 0.000 0.000 1.000 ! nmm 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 c3h4c 2 324.800 4.290 0.000 0.000 1.000 ! nmm c3h6 2 307.800 4.140 0.000 0.000 1.000 ! nmm c3h6oh 2 487.900 4.820 0.000 0.000 1.000 ! nmm hoc3h6o2 2 487.900 4.820 0.000 0.000 1.000 ! nmm c3h5o 2 411.000 4.820 0.000 0.000 1.000 ! nmm c3h7 2 303.400 4.810 0.000 0.000 1.000 ! nmm ch3och3 2 395.0 4.037 1.3 0.0 1.0 ! sve,rpd ch3och2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2o2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch2och2o2h 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2o2h 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2oh 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3och2o 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch3ocho 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 ch2ocho 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 c4h6 2 357.000 4.720 0.000 0.000 1.000 ! nmm ic3h7 2 303.400 4.810 0.000 0.000 1.000 ! nmm nc3h7 2 303.400 4.810 0.000 0.000 1.000 ! nmm c3h8 2 303.400 4.810 0.000 0.000 1.000 ! nmm c4h 1 357.000 4.720 0.000 0.000 1.000 ! nmm c4h2 1 357.000 4.720 0.000 0.000 1.000 ! nmm c4h2oh 2 224.700 4.162 0.000 0.000 1.000 ! * ch3chcch 2 355.000 4.650 0.000 0.000 1.000 ! nmm ic4h7 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h7 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h8 2 355.000 4.650 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 pc4h9 2 352.000 5.240 0.000 0.000 1.000 ! nmm c4h9 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 pc4h9o 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 pc4h9o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp sc4h9o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp pc4h9o2h 2 496.000 5.200 0.000 0.000 1.000 ! wjp sc4h9o2h 2 496.000 5.200 0.000 0.000 1.000 ! wjp sc4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm ic4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm ic4h8oh 2 496.000 5.200 0.000 0.000 1.000 ! nmm o2c4h8oh-1 2 496.000 5.200 0.000 0.000 1.000 ! * o2c4h8oh-2 2 496.000 5.200 0.000 0.000 1.000 ! * io2c4h8oh 2 496.000 5.200 0.000 0.000 1.000 ! * 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 2 496.000 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 c4h8ooh1-2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-3 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-4 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-1 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-3 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-4 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-2o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-3o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh1-4o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-1o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-3o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-4o2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h7o 2 496.000 5.200 0.000 0.000 1.000 ! nmm ic4h7o 2 496.000 5.200 0.000 0.000 1.000 ! nmm c5h2 1 408.000 5.200 0.000 0.000 1.000 ! nmm c5h3 1 408.000 5.200 0.000 0.000 1.000 ! nmm c5h5 1 408.000 5.200 0.000 0.000 1.000 ! nmm c5h6 1 408.000 5.200 0.000 0.000 1.000 ! nmm c5h7 2 408.000 5.200 0.000 0.000 1.000 ! nmm cyc5h7 2 408.000 5.200 0.000 0.000 1.000 ! c6h2 1 408.000 5.200 0.000 0.000 1.000 ! nmm c6h4 2 412.300 5.349 0.000 0.000 1.000 ! jam c6h5 2 412.300 5.349 0.000 0.000 1.000 ! jam c6h5(l) 2 412.300 5.349 0.000 0.000 1.000 ! jam 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 oketphnl 2 450.000 5.500 0.000 0.000 1.000 ! c6h4o2 2 450.000 5.500 0.000 0.000 1.000 c5h4o 2 450.000 5.500 0.000 0.000 1.000 ! nmm c5h4oh 2 450.000 5.500 0.000 0.000 1.000 ! nmm c5h5o 2 450.000 5.500 0.000 0.000 1.000 ! nmm c5h5oh 2 450.000 5.500 0.000 0.000 1.000 ! nmm c6h5c2h 2 468.500 5.230 0.000 0.000 1.000 ! nmm lc6h5 2 426.300 5.510 0.000 0.000 1.000 lc3h3c3h2 2 426.300 5.510 0.000 0.000 1.000 lc3h4c3h2 2 426.300 5.510 0.000 0.000 1.000 lc3h3c3h3 2 426.300 5.510 0.000 0.000 1.000 c6h6 2 468.500 5.230 0.000 10.30 1.000 ! nmm c6h7 2 468.500 5.230 0.000 0.000 1.000 ! nmm cyc6h7 2 468.500 5.230 0.000 0.000 1.000 ! nmm cyc6h8 2 468.500 5.230 0.000 0.000 1.000 ! nmm c6h5ch2 2 495.300 5.680 0.000 0.000 1.000 ! nmm c6h5ch3 2 495.300 5.680 0.430 12.30 1.000 ! nmm c6h4ch3 2 495.300 5.680 0.000 0.000 1.000 ! nmm ch3c6h4 2 495.300 5.680 0.000 0.000 1.000 ! nmm c6h5co 2 622.400 5.530 0.000 0.000 1.000 ! nmm c6h5cho 2 622.400 5.530 0.000 0.000 1.000 ! nmm c6h5ch2oh 2 622.400 5.530 0.000 0.000 1.000 ! nmm oc6h4ch3 2 621.100 5.640 0.000 0.000 1.000 ! nmm hoc6h4ch3 2 621.100 5.640 0.000 0.000 1.000 ! nmm xylylene 2 523.600 6.182 0.000 0.000 1.000 xylylrad 2 523.600 6.182 0.000 0.000 1.000 c6h5c2h5 2 523.600 5.960 0.000 0.000 1.000 ! nmm ach3c2h3 2 523.600 5.960 0.000 0.000 1.000 ach3c2h5 2 523.600 5.960 0.000 0.000 1.000 ach2rc2h3 2 523.600 5.960 0.000 0.000 1.000 ach3ch3 2 523.600 5.960 0.000 0.000 1.000 ! ach3rch2 2 523.600 5.960 0.000 0.000 1.000 c6h9 2 426.300 5.510 0.000 0.000 1.000 ! nmm c6h10 2 426.300 5.510 0.000 0.000 1.000 ! nmm c8h14 2 494.000 6.170 0.000 0.000 1.000 ! nmm c8h16-c 2 538.1 6.112 0.0 0.0 1.0 ! TcPc c8h16-1-5 2 511.5 6.297 0.0 0.0 1.0 ! TcPc ic8h14 2 494.000 6.170 0.000 0.000 1.000 ! nmm c6h5c2h3 2 546.200 6.000 0.130 15.00 1.000 ! nmm c6h5chch 2 546.200 6.000 0.000 0.000 1.000 ! nmm c6h5cch2 2 546.200 6.000 0.000 0.000 1.000 c6h5c2h 2 534.300 5.710 0.770 0.000 1.000 ! nmm c6h5c2 2 534.300 5.710 0.000 0.000 1.000 ! nmm c6h4c2h3 2 546.200 6.000 0.000 0.000 1.000 ! nmm c6h4c2h 2 534.300 5.710 0.000 0.000 1.000 ! nmm aac2h5 2 695.000 6.530 0.000 0.000 1.000 aac2h3 2 689.800 6.500 0.000 0.000 1.000 aarcch2 2 689.800 6.500 0.000 0.000 1.000 aacch 2 689.800 6.500 0.000 0.000 1.000 aracch 2 689.800 6.500 0.000 0.000 1.000 arac2h3 2 687.200 6.490 0.000 0.000 1.000 c6h5cco 2 588.200 5.940 0.000 0.000 1.0001 c10h7 2 630.400 6.180 0.000 0.000 1.000 ! nmm c10h7o 2 630.400 6.180 0.000 0.000 1.000 ! nmm ac2h3c2h5 2 630.400 6.180 0.000 0.000 1.000 ac2h3c2h3 2 630.400 6.180 0.000 0.000 1.000 c10h8 2 630.400 6.180 0.000 16.50 1.000 ! nmm c10h9 2 630.400 6.180 0.000 0.000 1.000 ! nmm c10h10 2 630.400 6.180 0.000 0.000 1.000 ! nmm c10h7ch2 2 660.00 6.350 0.000 0.000 1.000 ! nmm aach3ch2 2 660.0 6.350 0.000 0.000 1.000 c10h7oh 2 663.45 6.362 0.000 0.000 1.000 c10h7ch3 2 660.0 6.350 0.000 0.000 1.000 ! nmm flrnthn 2 812.3 7.170 0.000 0.000 1.000 ! nmm acephen 2 812.3 7.170 0.000 0.000 1.000 anthracn 2 772.0 6.960 0.000 25.40 1.000 ch3indene 2 625.0 6.150 0.000 0.000 1.000 ch3indenyl 2 625.0 6.150 0.000 0.000 1.000 aaach3 2 783.9 6.995 0.000 0.000 1.000 p1henanol 2 783.9 6.995 0.000 0.000 1.000 p5henanol 2 783.9 6.995 0.000 0.000 1.000 p1hanoxy 2 783.9 6.995 0.000 0.000 1.000 p5hanoxy 2 783.9 6.995 0.000 0.000 1.000 aaarch2 2 783.9 6.995 0.000 0.000 1.000 aaac2h5 2 816.6 7.160 0.000 0.000 1.000 aaac2h3 2 812.0 7.137 0.000 0.000 1.000 phnthrn 2 772.0 6.960 0.000 38.80 1.000 pentanaph 2 772.0 6.960 0.000 0.000 1.000 penaprad 2 772.0 6.960 0.000 0.000 1.000 p1hnthrnyl 2 772.0 6.960 0.000 38.80 1.000 ! nmm p5hnthrnyl 2 772.0 6.960 0.000 38.80 1.000 pyrene 2 834.9 7.240 0.000 0.000 1.000 ! nmm cy5pyren 2 862.0 7.382 0.000 0.000 1.000 h4pentdef 2 834.9 7.240 0.000 0.000 1.000 h4pdfrad 2 834.9 7.240 0.000 0.000 1.000 pyrenyl 2 834.9 7.240 0.000 0.000 1.000 ! nmm dhpyrene 2 834.9 7.240 0.000 0.000 1.000 benzoap 2 832.5 7.550 1.400 0.000 1.000 ! nmm smiley 2 832.5 7.550 0.000 0.000 1.000 benzoghi 2 832.5 7.550 0.000 0.000 1.000 cpentacd 2 832.5 7.550 0.000 0.000 1.000 acec10h8 2 695.4 6.760 0.000 0.000 1.000 ! nmm acec10h7 2 695.4 6.760 0.000 0.000 1.000 indene 2 588.6 5.960 0.650 0.000 1.000 ! nmm indenyl 2 588.6 5.960 0.000 0.000 1.000 ! nmm ch3ndene 2 588.6 5.960 0.000 0.000 1.000 ! nmm ch3ndnyl 2 588.6 5.960 0.000 0.000 1.000 ! nmm ch3flrne 2 712.6 6.890 0.000 0.000 1.000 ch3flrnl 2 712.6 6.890 0.000 0.000 1.000 flrene 2 712.6 6.890 0.000 0.000 1.000 flrnylp 2 712.6 6.890 0.000 0.000 1.000 flrnyla 2 712.6 6.890 0.000 0.000 1.000 ch2flrne 2 712.6 6.890 0.000 0.000 1.000 c6h5c5h5 2 783.800 6.640 0.000 0.000 1.000 c6h5c5h4 2 783.800 6.640 0.000 0.000 1.000 bibenzyl 2 783.800 6.640 0.000 0.000 1.000 ! nmm stilbene 2 772.0 6.960 0.000 0.000 1.000 ! nmm stilbnrd 2 772.0 6.960 0.000 0.000 1.000 ! nmm anthracn 2 772.0 6.960 0.000 0.000 1.000 ! nmm dhanthrn 2 772.0 6.960 0.000 0.000 1.000 obzyltol 2 772.0 6.960 0.000 0.000 1.000 obzyltlr 2 772.0 6.960 0.000 0.000 1.000 dmdp 2 712.6 6.890 0.000 0.000 1.000 dmdprd 2 712.6 6.890 0.000 0.000 1.000 ch 1 80.000 2.750 0.000 0.000 0.000 ch2 1 144.000 3.800 0.000 0.000 0.000 sch2 1 144.000 3.800 0.000 0.000 0.000 ch2(s) 1 144.000 3.800 0.000 0.000 0.000 ch2[s] 1 144.000 3.800 0.000 0.000 0.000 ch2chcch 2 373.700 4.790 0.000 0.000 1.000 ! nmm ch2chcch2 2 373.700 4.790 0.000 0.000 1.000 ! nmm ch3ccch2 2 357.100 4.720 0.000 0.000 1.000 ch3chcch2 2 357.100 4.720 0.000 0.000 1.000 ch2ch2cch 2 373.700 4.790 0.000 0.000 1.000 ! nmm ch2chch2 2 316.000 4.220 0.000 0.000 1.000 ! nmm c3h5-a 2 316.000 4.220 0.000 0.000 1.000 ch2chchch 2 357.100 4.720 0.000 0.000 1.000 ! nmm chchchch 2 357.100 4.720 0.000 0.000 1.000 ! nmm ch2chchch2 2 357.100 4.720 0.000 0.000 1.000 ! nmm ch2co 2 436.000 3.970 0.000 0.000 2.000 c2h3o1,2 2 436.000 3.970 0.000 0.000 2.000 ! wjp same as ch2co c2h3o1-2 2 436.000 3.970 0.000 0.000 2.000 ! wjp same as ch2co c2h4o1-2 2 436.000 3.970 0.000 0.000 2.000 ! wjp same as ch2co ch2o 2 498.000 3.590 0.000 0.000 2.000 ocho 2 498.000 3.590 0.000 0.000 2.000 ! wjp hcoh 2 498.000 3.590 0.000 0.000 1.000 h2co 2 498.000 3.590 0.000 0.000 2.000 ch2oh 2 417.000 3.690 1.700 0.000 2.000 ch2cho 2 436.000 3.970 0.000 0.000 2.000 chocho 1 440.200 4.010 0.000 0.000 2.000 ! nmm choco 1 440.200 4.010 0.000 0.000 2.000 ! nmm hco2h 2 481.800 3.626 1.7 0.000 1.000 ! ch3oh ch3 1 144.000 3.800 0.000 0.000 0.000 ch3cc 2 252.000 4.760 0.000 0.000 1.000 ! jam ch3chcch 2 373.700 4.790 0.000 0.000 1.000 ! nmm ch3ccch2 2 357.100 4.720 0.000 0.000 1.000 ! nmm ch3ccch3 2 357.100 4.720 0.000 0.000 1.000 ! nmm ch3cch2 2 316.000 4.220 0.000 0.000 1.000 ! nmm c3h5-t 2 316.000 4.220 0.000 0.000 1.000 ch3chch 2 316.000 4.220 0.000 0.000 1.000 ! nmm c3h5-s 2 316.000 4.220 0.000 0.000 1.000 ch3ch2cch 2 357.100 4.720 0.000 0.000 1.000 ! nmm ch3cho 2 436.000 3.970 0.000 0.000 2.000 hocho 2 436.000 3.970 0.000 0.000 2.000 ! wjp ch3co 2 436.000 3.970 0.000 0.000 2.000 ch3co 2 436.000 3.970 0.000 0.000 2.000 ch3co2 2 436.000 3.970 0.000 0.000 2.000 ! wjp ch3co3 2 436.000 3.970 0.000 0.000 2.000 ! wjp ch3co3h 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 o2cho 2 436.000 3.970 0.000 0.000 2.000 ! wjp ch3o 2 417.000 3.690 1.700 0.000 2.000 ch3oh 2 481.800 3.626 0.000 0.000 1.000 ! sve ch3o2 2 481.800 3.626 0.000 0.000 1.000 ! wjp ch3o2h 2 481.800 3.626 0.000 0.000 1.000 ! wjp ch4 2 141.400 3.746 0.000 2.600 13.000 ch4o 2 417.000 3.690 1.700 0.000 2.000 cn 1 75.000 3.856 0.000 0.000 1.000 ! ois cnc 1 232.400 3.828 0.000 0.000 1.000 ! ois cnn 1 232.400 3.828 0.000 0.000 1.000 ! ois co 1 98.100 3.650 0.000 1.950 1.800 co2 1 244.000 3.763 0.000 2.650 2.100 f 0 80.000 2.750 0.000 0.000 0.000 f2 1 125.700 3.301 0.000 1.600 3.800 h 0 145.000 2.050 0.000 0.000 0.000 gah 1 335.500 4.240 0.000 0.000 1.000 ! mec h2c4o 2 357.000 5.180 0.000 0.000 1.000 ! jam h2 1 38.000 2.920 0.000 0.790 280.000 h2ccc 2 265.300 3.721 0.000 0.000 1.000 ! * h2ccc(s) 2 265.300 3.721 0.000 0.000 1.000 ! * h2ccch 2 252.000 4.760 0.000 0.000 1.000 ! jam h2cccch 2 357.100 4.720 0.000 0.000 1.000 ! nmm h2cccch2 2 357.100 4.720 0.000 0.000 1.000 ! nmm h2ccccch 1 408.000 5.200 0.000 0.000 1.000 ! nmm h2cn 1 569.000 3.630 0.000 0.000 1.000 ! os/jm h2no 2 116.700 3.492 0.000 0.000 1.000 ! jam h2o 2 572.400 2.605 1.844 0.000 4.000 h2o2 2 107.400 3.458 0.000 0.000 3.800 h2s 2 301.000 3.600 0.000 0.000 1.000 ! ois hc2n2 1 349.000 4.361 0.000 0.000 1.000 ! ois hcchcch 2 357.100 4.720 0.000 0.000 1.000 ! nmm hcco 2 150.000 2.500 0.000 0.000 1.000 ! * hccoh 2 436.000 3.970 0.000 0.000 2.000 hccchcch 1 408.000 5.200 0.000 0.000 1.000 ! nmm hcn 1 569.000 3.630 0.000 0.000 1.000 ! ois hco 2 498.000 3.590 0.000 0.000 0.000 hco+ 1 498.000 3.590 0.000 0.000 0.000 he 0 10.200 2.576 0.000 0.000 0.000 ! * hf 1 330.000 3.148 1.920 2.460 1.000 ! sv/mec hf0 1 352.000 2.490 1.730 0.000 5.000 hf1 1 352.000 2.490 1.730 0.000 5.000 hf2 1 352.000 2.490 1.730 0.000 5.000 hf3 1 352.000 2.490 1.730 0.000 5.000 hf4 1 352.000 2.490 1.730 0.000 5.000 hf5 1 352.000 2.490 1.730 0.000 5.000 hf6 1 352.000 2.490 1.730 0.000 5.000 hf7 1 352.000 2.490 1.730 0.000 5.000 hf8 1 352.000 2.490 1.730 0.000 5.000 hcno 2 232.400 3.828 0.000 0.000 1.000 ! jam hocn 2 232.400 3.828 0.000 0.000 1.000 ! jam hnco 2 232.400 3.828 0.000 0.000 1.000 ! ois hnno 2 232.400 3.828 0.000 0.000 1.000 ! * hno 2 116.700 3.492 0.000 0.000 1.000 ! * hnoh 2 116.700 3.492 0.000 0.000 1.000 ! jam ho2 2 107.400 3.458 0.000 0.000 1.000 ! * hso2 2 252.000 4.290 0.000 0.000 1.000 ! ois n 0 71.400 3.298 0.000 0.000 0.000 ! * n2 1 97.530 3.621 0.000 1.760 4.000 n2h2 2 71.400 3.798 0.000 0.000 1.000 ! * n2h3 2 200.000 3.900 0.000 0.000 1.000 ! * n2h4 2 205.000 4.230 0.000 4.260 1.500 n2o 1 232.400 3.828 0.000 0.000 1.000 ! * ncn 1 232.400 3.828 0.000 0.000 1.000 ! ois nco 1 232.400 3.828 0.000 0.000 1.000 ! ois nh 1 80.000 2.650 0.000 0.000 4.000 nh2 2 80.000 2.650 0.000 2.260 4.000 nh3 2 481.000 2.920 1.470 0.000 10.000 nnh 2 71.400 3.798 0.000 0.000 1.000 ! * no 1 97.530 3.621 0.000 1.760 4.000 ncno 2 232.400 3.828 0.000 0.000 1.000 ! ois no2 2 200.000 3.500 0.000 0.000 1.000 ! * o 0 80.000 2.750 0.000 0.000 0.000 o2 1 107.400 3.458 0.000 1.600 3.800 o3 2 180.000 4.100 0.000 0.000 2.000 oh 1 80.000 2.750 0.000 0.000 0.000 s 0 847.000 3.839 0.000 0.000 0.000 ! ois s2 1 847.000 3.900 0.000 0.000 1.000 ! ois sh 1 847.000 3.900 0.000 0.000 1.000 ! ois so 1 301.000 3.993 0.000 0.000 1.000 ! ois so2 2 252.000 4.290 0.000 0.000 1.000 ! ois so3 2 378.400 4.175 0.000 0.000 1.000 ! ois sih4 2 207.6 4.084 0.000 0.000 1.000 ! mec sih3 2 170.3 3.943 0.000 0.000 1.000 ! mec sih2 2 133.1 3.803 0.000 0.000 1.000 ! mec sih 1 95.8 3.662 0.000 0.000 1.000 ! mec si 0 3036. 2.910 0.000 0.000 0.000 ! mec si2h6 2 301.3 4.828 0.000 0.000 1.000 ! mec si2h5 2 306.9 4.717 0.000 0.000 1.000 ! mec si2h4 2 312.6 4.601 0.000 0.000 1.000 ! mec si2h3 2 318.2 4.494 0.000 0.000 1.000 ! mec si2h2 2 323.8 4.383 0.000 0.000 1.000 ! mec si2 1 3036. 3.280 0.000 0.000 1.000 ! mec si3 2 3036. 3.550 0.000 0.000 1.000 ! mec sif3 2 309.6 4.359 0.000 0.000 1.000 ! mec sif3nh2 2 231.0 4.975 0.000 0.000 1.000 ! mec sif4 2 171.9 4.880 0.000 0.000 1.000 ! sve sihf3 2 180.8 4.681 0.000 0.000 1.000 ! mec h2sisih2 2 312.6 4.601 0.000 0.000 1.000 ! mec h3sisih 2 312.6 4.601 0.000 0.000 1.000 ! mec si3h8 2 331.2 5.562 0.000 0.000 1.000 ! mec ash3 2 259.8 4.145 0.000 0.000 1.000 ! mec as2 1 1045.5 5.510 0.000 0.000 1.000 ! mec game3 2 378.2 5.52 0.000 0.000 1.000 ! mec game2 2 675.8 5.22 0.000 0.000 1.000 ! mec game 2 972.7 4.92 0.000 0.000 1.000 ! mec ga 0 2961.8 4.62 0.000 0.000 0.000 ! mec k 0 850. 4.25 0.000 0.000 1.000 ! singh koh 2 1213. 4.52 0.000 0.000 1.000 ! singh ko2 2 1213. 4.69 0.000 0.000 1.000 ! singh kh 1 93.3 3.542 0.000 0.000 1.000 ! singh k+ 0 850. 4.25 0.000 0.000 1.000 ! singh e 0 850. 425. 0.000 0.000 1.000 ! singh kcl 1 1989. 4.186 0.000 0.000 1.000 ! singh cl 0 130.8 3.613 0.000 0.000 1.000 ! singh cl- 0 130.8 3.613 0.000 0.000 1.000 ! singh hcl 1 344.7 3.339 1.084 0.000 1.000 ! singh ko 1 383.0 3.812 0.000 0.000 1.000 ! singh nc10h22 2 540.0 7.085 0.0 0.0 1.0 ! wjp c10h22-335 2 522.0 6.873 0.0 0.0 1.0 ! wjp c10h22-2255 2 497.3 6.899 0.0 0.0 1.0 ! wjp ic8h18 2 458.5 6.414 0.0 0.0 1.0 ! wjp ac8h17 2 458.5 6.414 0.0 0.0 1.0 ! wjp bc8h17 2 458.5 6.414 0.0 0.0 1.0 ! wjp cc8h17 2 458.5 6.414 0.0 0.0 1.0 ! wjp dc8h17 2 458.5 6.414 0.0 0.0 1.0 ! wjp c8h17oh-1 2 581.3 6.506 2.0 0.0 1.0 ! TcPc, Poling, 4th Ed. ac8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp bc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp cc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp dc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! wjp c8h16-1 2 485.6 6.440 0.3 0.0 1.0 ! wjp ic8h16 2 485.6 6.440 0.3 0.0 1.0 ! wjp jc8h16 2 485.6 6.440 0.3 0.0 1.0 ! wjp ic8h15 2 485.6 6.440 0.3 0.0 1.0 ! wjp ic8h14 2 485.6 6.440 0.3 0.0 1.0 ! wjp nc7h16 2 459.6 6.253 0.0 0.0 1.0 ! wjp c7h15-1 2 459.6 6.253 0.0 0.0 1.0 ! wjp c7h15-2 2 459.6 6.253 0.0 0.0 1.0 ! wjp c7h15-3 2 459.6 6.253 0.0 0.0 1.0 ! wjp c7h15-4 2 459.6 6.253 0.0 0.0 1.0 ! wjp neoc7h16 2 437.3 6.168 0.0 0.0 1.0 ! wjp c7h162-4 2 437.3 6.168 0.0 0.0 1.0 ! wjp 2-4c7h16 2 437.3 6.168 0.0 0.0 1.0 ! wjp qc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp pc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp oc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp nc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp xc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp yc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp zc7h15 2 437.3 6.168 0.0 0.0 1.0 ! wjp c7h15oh-1 2 561.0 6.317 1.7 0.0 1.0 ! TcPc, Poling, 4th Ed. c7h15o-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2h-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2h-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2h-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h15o2h-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh1-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh1-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh1-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh1-5 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh2-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh2-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh2-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh2-5 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh2-6 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-4 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-5 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-6 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh3-7 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh4-1 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh4-2 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh4-3 2 561.0 6.317 1.7 0.0 1.0 ! wjp c7h14ooh1-2o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh1-3o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh1-4o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh1-5o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh2-1o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh2-3o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh2-4o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh2-5o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh2-6o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-1o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-2o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-4o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-5o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-6o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh3-7o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh4-1o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh4-2o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14ooh4-3o2 2 600.6 7.229 1.8 0.0 1.0 ! nc10h22o wjp c7h14o1-2 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o1-3 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o1-4 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o1-5 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o2-3 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o2-4 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o2-5 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o2-6 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o3-4 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp c7h14o3-5 2 511.5 6.297 0.0 0.0 1.0 ! c8h16-1-5 wjp nc7ket12 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket13 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket14 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket15 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket21 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket23 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket24 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket25 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket26 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket31 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket32 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket34 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket35 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket36 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket37 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket41 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket42 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp nc7ket43 2 581.3 6.506 2.0 0.0 1.0 ! 1c8h17oh wjp qc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp pc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp oc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp nc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp xc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp yc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp zc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp 1c7h14 2 457.8 6.173 0.3 0.0 1.0 ! TcPc c7h14-1 2 457.8 6.173 0.3 0.0 1.0 ! TcPc c7h14-2 2 457.8 6.173 0.3 0.0 1.0 ! wjp c7h14-3 2 457.8 6.173 0.3 0.0 1.0 ! wjp c7h13 2 457.8 6.173 0.3 0.0 1.0 ! wjp ibc7h14 2 439.2 6.151 0.0 0.0 1.0 ! TcPc o-c7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp c7h14-1 2 457.8 6.173 0.3 0.0 1.0 ! wjp ibc7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp oc7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp pc7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp xc7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp 3-c6h14 2 422.5 5.870 0.0 0.0 1.0 ! wjp yc7h14 2 439.2 6.151 0.0 0.0 1.0 ! wjp pc7h13 2 439.2 6.151 0.0 0.0 1.0 ! wjp xc7h13 2 439.2 6.151 0.0 0.0 1.0 ! wjp nc6h14 2 427.4 5.946 0.0 0.0 1.0 ! wjp, TcPc, n-hexane neoc6h14 2 406.1 5.842 0.0 0.0 1.0 ! wjp xc6h14 2 416.7 5.852 0.0 0.0 1.0 ! wjp c6h14-3 2 422.5 5.870 0.0 0.0 1.0 ! wjp ic6h14 2 422.5 5.870 0.0 0.0 1.0 ! wjp c2h5coc3h7-n 2 498.6 6.009 2.0 0.0 1.0 ! wjp TcPc ethyl propyl ketone fc6h13 2 406.1 5.842 0.0 0.0 1.0 ! wjp gc6h13 2 406.1 5.842 0.0 0.0 1.0 ! wjp hc6h13 2 406.1 5.842 0.0 0.0 1.0 ! wjp ac6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp bc6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp cc6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp c-c6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp dc6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp ec6h13 2 422.5 5.870 0.0 0.0 1.0 ! wjp c6h13oh-1 2 541.5 5.674 1.8 0.0 1.0 ! wjp, TcPc 1-hexanol fc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp gc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp hc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp ac6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp bc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp cc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp dc6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp ec6h13o 2 541.5 5.674 1.8 0.0 1.0 ! wjp ac6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-a 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-b 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-c 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-d 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-e 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-a 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-c 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-d 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-e 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-a 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-b 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-d 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-e 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-a 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-b 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-c 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-e 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-a 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-b 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-c 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-d 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh a-ac6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh a-bc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh a-cc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh a-dc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh a-ec6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh b-cc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh b-dc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh b-ec6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh c-dc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh c-ec6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh d-ec6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-bo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-co2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-do2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-eo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-co2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-do2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh bc6h12ooh-eo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-bo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-do2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh cc6h12ooh-eo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-bo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-co2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh dc6h12ooh-eo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-bo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-co2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-do2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ac6h12ooh-eo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-ao2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-bo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-co2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ec6h12ooh-do2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketaa 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketab 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketac 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketad 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketae 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketca 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketcb 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketcd 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketce 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketda 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketdb 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketdc 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketde 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketea 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6keteb 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6ketec 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh ic6keted 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh nc4h9cho-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho nc4h9co-2 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho c4h8cho1-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho c4h8cho2-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho c4h8cho3-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho c4h8cho4-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho ic4h9cho 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho ic4h9co 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho ic3h6ch2cho 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho tc3h6ch2cho 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho ic3h7chcho 2 476.0 5.778 2.6 0.0 1.0 ! wjp, nc4h9cho ic5h11cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h11co 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ac5h10cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp bc5h10cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp cc5h10cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp dc5h10cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c4h7cho1-4 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho c4h7co1-4 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho c4h6cho1-43 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho c4h6cho1-44 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho c4h7cho2-1 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho c4h7co2-1 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho c4h6cho2-11 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho nc5h11cho-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h11co-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c5h10cho1-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c5h10cho2-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c5h10cho3-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c5h10cho4-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c5h10cho5-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc4h9coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, TcPc, Poling, 5th Edition, methyl butyl ketone ic4h9coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ic4h9coch2 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ic3h6ch2coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ic3h7chcoch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 tc3h6ch2coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 fc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h13o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h13o2h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-f 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-g 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h12ooh-f 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h12ooh-h 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h12ooh-f 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h12ooh-g 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-fo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-go2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh fc6h12ooh-ho2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h12ooh-fo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh gc6h12ooh-ho2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h12ooh-fo2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh hc6h12ooh-go2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh f-fc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh f-gc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh f-hc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh g-hc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh g-hc6h12o 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh neoc6ketff 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6ketfg 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6ketfh 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6ketgf 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6ketgh 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6kethf 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 neoc6kethg 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 tc4h9cho 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho tc4h9co 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho neoc5h11cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp neoc5h11co 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp tc4h9chcho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp tc4h8ch2cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic4h7cho 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho ic4h7co 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho ac3h4ch2cho 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho ic3h5chcho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h11cho-b 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h11co-b 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h10cho-ba 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h10cho-bc 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h10cho-bd 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp c4h7cho1-2 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h7co1-2 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h6cho1-23 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h6cho1-24 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h7cho2-2 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h7co2-2 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h6cho2-21 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho c4h6cho2-24 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho ch2cchch3 2 357.0 4.720 0.0 0.0 1.0 ! c4h6 tc4h9coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 tc4h9coch2 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 tc4h8coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ch2ccho 2 428.8 4.958 2.9 0.0 1.0 ! c2h3cho xc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-x1 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-y1 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-z 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-y2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-x2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-x1 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-z 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-y2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-x2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h14ooh-x 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h14ooh-y 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-x1o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-y1o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-zo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-y2o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 xc7h14ooh-x2o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-x1o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-zo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-y2o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 yc7h14ooh-x2o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h14ooh-xo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 zc7h14ooh-yo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 x-x1c7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 x-x2c7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 x-y1c7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 x-y2c7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 x-zc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 y-yc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 y-zc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 y-zc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 c7ket24xx1 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24xy1 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24xz 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24xy2 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24xx2 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24zx 2 435.9 5.807 0.0 0.0 1.0 ! wjp c7ket24zy 2 435.9 5.807 0.0 0.0 1.0 ! wjp nc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h15o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h15o2h 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h15o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-n2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-q 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-n 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-p 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-p 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-n 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-q 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-n 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-q 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-p 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-n2o2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-qo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-no2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-oo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 nc7h14ooh-po2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-oo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 qc7h14ooh-po2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-no2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-qo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-no2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-qo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 oc7h14ooh-po2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 pc7h14ooh-oo2 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 n-nc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 n-oc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 n-pc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 n-qc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 o-pc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 o-qc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 p-qc7h14o 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketnn 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketno 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketnp 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketnq 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7keton 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketop 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketoq 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketpn 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketpo 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketpq 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketqn 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketqo 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 neoc7ketqp 2 561.0 6.317 1.7 0.0 1.0 ! wjp, c7h15oh-1 ac8h17o2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h17o2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h17o2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h17o2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac8h17o2h 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h17o2h 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h17o2h 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h17o2h 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac8h17o 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h17o 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac8h16ooh-a 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac8h16ooh-b 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac8h16ooh-c 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac8h16ooh-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h16ooh-a 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h16ooh-c 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h16ooh-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16ooh-a 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16ooh-b 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16ooh-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16ooh-a 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16ooh-b 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16ooh-c 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16ooh-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac8h16ooh-ao2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac8h16ooh-bo2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac8h16ooh-co2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac8h16ooh-do2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h16ooh-ao2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h16ooh-co2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h16ooh-do2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16ooh-ao2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16ooh-bo2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16ooh-do2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16ooh-ao2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16ooh-bo2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16ooh-co2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16ooh-do2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8eteraa 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8eterab 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8eterac 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8eterad 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8eterbc 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8eterbd 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8etercd 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8eterdd 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketaa 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketab 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketac 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketad 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketba 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketbc 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketbd 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketda 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketdb 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketdc 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic8ketdd 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic6h13cho-b 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic6h13co-b 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac6h12cho-b 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc6h12cho-b 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc6h12cho-b 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ec6h12cho-b 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic6h13cho-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic6h13co-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ac6h12cho-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc6h12cho-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc6h12cho-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc6h12cho-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ec6h12cho-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 ic3h7coc3h7-i 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp ic3h7coc3h6-i 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp ic3h7coc3h6-t 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp tc4h9coc2h5 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp tc4h8coc2h5 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp tc4h9coc2h4s 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp tc4h9coc2h4p 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc5h11coch3 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc5h10coch3 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp tc4h9chcoch3 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc5h11coch2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc6h13cho 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc6h13co 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp fc6h12cho 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp gc6h12cho 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp hc6h12cho 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp neoc6h13co 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp ic4h7coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ic4h7coch2 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ic3h5chcoch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ac3h4ch2coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 xc7h13ooh-x1 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp xc7h13o-x1 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h13ooh-x1 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h13o-x1 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h13ooh-n 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h13o-n 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp xc7h13ooh-z 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp xc7h13o-z 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h13ooh-o 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h13o-o 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h13ooh-q 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h13o-q 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h13ooh-x2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h13o-x2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp ac3h5ooh 2 481.5 4.997 1.7 0.0 1.0 ! wjp nc3h7oh neoc6h11-h 2 397.9 5.767 0.0 0.0 1.0 ! wjp neoc6h12 cc6h11o-b 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1c6h13oh xc7h14oh-y 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14oh-x 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp zc7h14oh-y 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14oh-z 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp ic4h7oh-i1 2 502.2 5.356 1.8 0.0 1.0 ! wjp nc4h9oh oc7h14oh-p 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14oh-o 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp qc7h14oh-p 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14oh-q 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp xc7h14oh-yo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp xc7h14o-yo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14oh-xo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14o-xo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp zc7h14oh-yo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp zc7h14o-yo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14oh-zo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp yc7h14o-zo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h14oh-po2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp oc7h14o-po2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14oh-oo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14o-oo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp qc7h14oh-po2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp qc7h14o-po2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14oh-qo2 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp pc7h14o-qo2h 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp cc8h16oh-b 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h16oh-c 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16oh-d 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16oh-c 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16oh-bo2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16o-bo2h 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h16oh-co2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 bc8h16o-co2h 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16oh-do2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 cc8h16o-do2h 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16oh-co2 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 dc8h16o-co2h 2 581.3 6.506 2.0 0.0 1.0 ! WJP, c8h17oh-1 kc6h12 2 435.9 5.807 0.0 0.0 1.0 ! wjp jc6h12 2 415.3 5.794 0.0 0.0 1.0 ! wjp cc6h12 2 414.4 5.872 0.0 0.0 1.0 ! wjp c-c6h12-c 2 411.9 5.860 0.0 0.0 1.0 ! wjp h-c6h12 2 430.6 5.843 0.0 0.0 1.0 ! wjp h-c6h12-c 2 433.6 5.825 0.0 0.0 1.0 ! wjp bc6h12 2 430.1 5.833 0.0 0.0 1.0 ! wjp c6h12-3 2 431.5 5.859 0.0 0.0 1.0 ! wjp, TcPc 3-hexene, trans c6h12-c-3 2 428.9 5.830 0.3 0.0 1.0 ! wjp c6h12-2 2 429.6 5.829 0.0 0.0 1.0 ! wjp, TcPc 2-hexene, cis c6h12-c-2 2 432.4 5.827 0.0 0.0 1.0 ! wjp c6h12-1 2 423.2 5.834 0.4 0.0 1.0 ! wjp, TcPc 1-hexene ac6h12 2 430.1 5.833 0.0 0.0 1.0 ! wjp dc6h12 2 414.4 5.872 0.0 0.0 1.0 ! wjp neoc6h12 2 397.9 5.767 0.0 0.0 1.0 ! wjp, TcPc neoc6h11 2 397.9 5.767 0.0 0.0 1.0 ! wjp, neoc6h12 c6h11ooh1-4 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp c6h11ooh1-5 2 561.0 6.317 1.7 0.0 1.0 ! 1c7h15oh wjp c6h11o1-4 2 541.5 5.674 1.8 0.0 1.0 ! 1c6h13oh wjp c6h11o1-5 2 541.5 5.674 1.8 0.0 1.0 ! 1c6h13oh wjp ic6h11 2 430.1 5.833 0.0 0.0 1.0 ! wjp ic6h12 2 430.1 5.833 0.0 0.0 1.0 ! wjp nc3h7cooc2h5 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc5ket12 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc5ket13 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc5ket14 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc5ket15 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc5ket21 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc5ket23 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc5ket24 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc5ket25 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc5ket31 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc5ket32 2 494.8 6.174 1.8 0.0 1.0 ! TcPc nc3h7cooc3h7-n 2 467.0 6.548 1.8 0.0 1.0 ! TcPc nc6ket12 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket13 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket14 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket15 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket21 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket23 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket24 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket25 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket26 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket31 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket32 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket34 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket35 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc6ket36 2 467.0 6.548 1.8 0.0 1.0 ! wjp nc5h12 2 391.7 5.591 0.0 0.0 1.0 ! wjp TcPc n-pentane neo-c5h12 2 357.8 5.550 0.0 0.0 1.0 ! wjp, TcPc neo-pentane ic5h12 2 382.1 5.548 0.0 0.0 1.0 ! wjp TcPc 2-methyl butane neoc5h12 2 357.8 5.550 0.0 0.0 1.0 ! wjp, TcPc neo-pentane nc5h11cho 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h11co 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h10cho-1 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h10cho-2 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h10cho-3 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h10cho-4 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp nc5h10cho-5 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic5h11oh-1 2 451.9 6.041 0.0 0.0 1.0 ! wjp, TcPc 2-methyl-1-butanol ic5h11oh-2 2 431.4 5.624 1.9 0.0 1.0 ! wjp c5h11o-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp ac5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp bc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp cc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp dc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2h-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2h-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11o2h-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-4 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-4 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-5 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh3-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh3-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-2o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-3o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-4o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh1-5o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-1o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-3o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-4o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh2-5o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh3-1o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10ooh3-2o2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o1-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o1-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o1-4 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o1-5 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o2-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h10o2-4 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h9ooh-14 2 541.5 5.674 1.8 0.0 1.0 ! 1c6h13oh wjp c5h9ooh-15 2 541.5 5.674 1.8 0.0 1.0 ! 1c6h13oh wjp neoc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh neoc5h11o2 2 357.8 5.550 0.0 0.0 1.0 ! wjp, neo-pentane (neoc5h12) neoc5h11o2h 2 357.8 5.550 0.0 0.0 1.0 ! wjp, neo-pentane (neoc5h12) neoc5h10ooh 2 357.8 5.550 0.0 0.0 1.0 ! wjp, neo-pentane (neoc5h12) neoc5h10ooh-o2 2 357.8 5.550 0.0 0.0 1.0 ! wjp, neo-pentane (neoc5h12) neo-c5h10o 2 523.2 5.664 1.7 0.0 1.0 ! wjp c2h5coc2h5 2 476.7 5.714 2.7 0.0 1.0 ! wjp TcPc diethylketone c2h5coc2h3 2 476.7 5.714 2.7 0.0 1.0 ! wjp c2h5coc2h5 pc2h4coc2h3 2 476.7 5.714 2.7 0.0 1.0 ! wjp c2h5coc2h5 sc2h4coc2h3 2 476.7 5.714 2.7 0.0 1.0 ! wjp c2h5coc2h5 ic3h7coch3 2 469.0 5.632 2.8 0.0 1.0 ! wjp TcPc methyl n-propyl ketone nc3h7coch3 2 477.0 5.735 2.5 0.0 1.0 ! wjp, TcPc nc4h9cho 2 476.0 5.778 2.6 0.0 1.0 ! TcPc, Poling, 4th Ed. nc4h9co 2 476.0 5.778 2.6 0.0 1.0 ! wjp c4h8cho-1 2 476.0 5.778 2.6 0.0 1.0 ! wjp c4h8cho-2 2 476.0 5.778 2.6 0.0 1.0 ! wjp c4h8cho-3 2 476.0 5.778 2.6 0.0 1.0 ! wjp c4h8cho-4 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket12 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket13 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket14 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket21 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket23 2 476.0 5.778 2.6 0.0 1.0 ! wjp nc4ket24 2 476.0 5.778 2.6 0.0 1.0 ! wjp neoc5h11 2 357.8 5.550 0.0 0.0 1.0 ! wjp, neoc5h12 ac5h11 2 523.2 5.664 1.7 0.0 1.0 ! wjp bc5h11 2 523.2 5.664 1.7 0.0 1.0 ! wjp cc5h11 2 523.2 5.664 1.7 0.0 1.0 ! wjp dc5h11 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp c5h11oh-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp, TcPc, 1-pentanol ic5h11oh-1 2 451.9 6.041 0.0 0.0 1.0 ! wjp ic5h11oh-2 2 431.4 5.624 1.9 0.0 1.0 ! wjp c5h11o-1 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh c5h11o-2 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh c5h11o-3 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh ac5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh bc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh cc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh dc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh neoc5h11o 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh c2h5coc2h5 2 476.7 5.714 2.7 0.0 1.0 ! wjp ic3h7coch3 2 469.0 5.632 2.8 0.0 1.0 ! wjp nc3h7coch3 2 477.0 5.735 2.5 0.0 1.0 ! wjp c-c5h10 2 372.1 5.446 0.0 0.0 1.0 ! wjp, TcPc, 3-methyl-1-butene cc5h10 2 372.1 5.446 0.0 0.0 1.0 ! wjp, TcPc, 3-methyl-1-butene bc5h10 2 391.4 5.550 0.0 0.0 1.0 ! wjp ac5h10 2 386.6 5.532 0.5 0.0 1.0 ! wjp TcPc 2-methyl-1-butene c5h10-2 2 396.8 5.458 0.0 0.0 1.0 ! wjp c5h10-1 2 386.2 5.489 0.4 0.0 1.0 ! wjp c5h9 2 396.8 5.458 0.0 0.0 1.0 ! wjp ic5h9 2 386.6 5.532 0.5 0.0 1.0 ! wjp c4h10 2 350.9 5.206 0.0 0.0 1.0 ! wjp nc4h10 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 ic4h7oh 2 502.2 5.356 1.8 0.0 1.0 ! wjp c4h7oh1-4 2 502.2 5.356 1.8 0.0 1.0 ! wjp/ckw c4h7oh2-4 2 502.2 5.356 1.8 0.0 1.0 ! wjp/ckw c4h7oh3-4 2 502.2 5.356 1.8 0.0 1.0 ! wjp/ckw ic4h6oh 2 502.2 5.356 1.8 0.0 1.0 ! wjp c4h7cho1-4 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp c4h7co1-4 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp c4h7cho1-43 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp c4h7cho1-44 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp c4h7ooh1-4 2 523.2 5.664 1.7 0.0 1.0 ! 1c5h11oh wjp c4h7o1-4 2 476.0 5.778 2.6 0.0 1.0 ! nc4h9cho wjp ic3h7cho 2 436.4 5.352 0.0 0.0 1.0 ! wjp, TcPc, isobutyraldehyde tc3h6o2cho 2 436.4 5.352 0.0 0.0 1.0 ! wjp tc3h6o2hco 2 436.4 5.352 0.0 0.0 1.0 ! wjp tc3h6ohcho 2 436.4 5.352 0.0 0.0 1.0 ! wjp ic3h5o2hcho 2 436.4 5.352 0.0 0.0 1.0 ! wjp nc3h7cho 2 464.2 5.009 2.6 0.0 1.0 ! wjp TcPc n-butyraldehyde ac3h5cho 2 464.2 5.009 2.6 0.0 1.0 ! wjp ac3h5co 2 464.2 5.009 2.6 0.0 1.0 ! wjp c2h3chcho 2 464.2 5.009 2.6 0.0 1.0 ! wjp c2h5chcho 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 sc3h5cho 2 464.2 5.009 2.6 0.0 1.0 ! TcPc sc3h5co 2 464.2 5.009 2.6 0.0 1.0 ! TcPc c2h5ocho 2 427.0 5.117 2.0 0.0 1.0 ! TcPc ch3chocho 2 427.0 5.117 2.0 0.0 1.0 ! TcPc c2h5coch3 2 454.0 5.413 3.3 0.0 1.0 ! TcPc c2h5coch2 2 454.0 5.413 3.3 0.0 1.0 ! wjp c2h3coch3 2 454.0 5.413 3.3 0.0 1.0 ! wjp c3ket12 2 464.2 5.009 2.6 0.0 1.0 ! wjp c3ket13 2 464.2 5.009 2.6 0.0 1.0 ! wjp c3ket21 2 464.2 5.009 2.6 0.0 1.0 ! wjp ic3h7co 2 436.4 5.352 0.0 0.0 1.0 ! wjp nc3h7co 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 tc3h6ocho 2 436.4 5.352 0.0 0.0 1.0 ! wjp ic3h6co 2 436.4 5.352 0.0 0.0 1.0 ! wjp ic3h5cho 2 436.4 5.352 0.0 0.0 1.0 ! wjp ic3h5co 2 436.4 5.352 0.0 0.0 1.0 ! wjp ic4h8 2 344.5 5.089 0.5 0.0 1.0 ! wjp, TcPc isobutene c4h8-2 2 354.1 5.135 0.0 0.0 1.0 ! wjp c4h8-s-2 2 359.7 5.076 0.3 0.0 1.0 ! wjp c4h8-1 2 345.7 5.088 0.3 0.0 1.0 ! wjp c4h6-1,3 2 350.4 4.984 0.0 0.0 1.0 ! wjp c4h6-1,2 2 370.3 4.984 0.4 0.0 1.0 ! wjp c3h6o 2 403.6 4.968 2.0 0.0 1.0 ! wjp c3h6o1-3 2 403.6 4.968 2.0 0.0 1.0 ! wjp c3h6o1-2 2 403.6 4.968 2.0 0.0 1.0 ! wjp c2h5cho 2 435.2 4.662 2.7 0.0 1.0 ! wjp, TcPc, propionaldehyde c3h6ooh1-2 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh2-2 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh1-3 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh2-1 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh1-2o2 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh1-3o2 2 435.2 4.662 2.7 0.0 1.0 ! wjp c3h6ooh2-1o2 2 435.2 4.662 2.7 0.0 1.0 ! wjp c2h5cho 2 435.2 4.662 2.7 0.0 1.0 ! wjp nc3h7oh 2 481.5 4.997 1.7 0.0 1.0 ! wjp, TcPc, 1-propanol ic3h7oh 2 459.5 5.036 1.7 0.0 1.0 ! wjp c3h51-2,3ooh 2 481.5 4.997 1.7 0.0 1.0 ! wjp, analogy with 1-propanol c3h52-1,3ooh 2 481.5 4.997 1.7 0.0 1.0 ! wjp, analogy with 1-propanol ch3oc2h5 2 364.6 4.998 1.2 0.0 1.0 ! wjp ic3h5oh 2 459.5 5.036 1.7 0.0 1.0 ! wjp tc3h6oh 2 459.5 5.036 1.7 0.0 1.0 ! wjp nc3h7o 2 481.5 4.997 1.7 0.0 1.0 ! wjp nc3h7o2 2 481.5 4.997 1.7 0.0 1.0 ! wjp nc3h7o2h 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 ic3h7o2 2 459.5 5.036 1.7 0.0 1.0 ! wjp ic3h7o2h 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 c2h3cho 2 428.8 4.958 2.9 0.0 1.0 ! wjp: TcPc acrolein, Poling, 4th Ed. c2h3ooh 2 428.8 4.958 2.9 0.0 1.0 ! wjp: c2h3cho ch2cch2oh 2 481.5 4.997 1.7 0.0 1.0 ! wjp a-ac5h10o 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh a-bc5h10o 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh ac3h4coc2h5 2 498.6 6.009 2.0 0.0 1.0 ! c2h5coc3h7-n wjp ic3h4coch3 2 469.0 5.632 2.8 0.0 1.0 ! wjp ic3h7coch3 ic3h4coch3 2 469.0 5.632 2.8 0.0 1.0 ! wjp ic3h7coch3 ac3h4coch2 2 469.0 5.632 2.8 0.0 1.0 ! wjp ic3h7coch3 ac3h5chcoch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, nc4h9coch3 ac5h10ooh-a 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh ac5h10ooh-ao2 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh ac5h10ooh-b 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh ac5h10ooh-bo2 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh ac5h10ooh-c 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh ac5h10ooh-co2 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh ac5h10ooh-d 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh ac5h10ooh-do2 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh ac5h11 2 382.1 5.548 0.0 0.0 1.0 ! wjp 2-methyl butane (ic5h12) ac5h11o2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ac5h11o2h 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) a-cc5h10o 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) a-dc5h10o 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) bc5h10ooh-a 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) bc5h10ooh-ao2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) bc5h10ooh-c 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) bc5h10ooh-co2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) bc5h10ooh-d 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) bc5h10ooh-do2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) bc5h11 2 382.1 5.548 0.0 0.0 1.0 ! wjp 2-methyl butane (ic5h12) bc5h11o2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) bc5h11o2h 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) b-cc5h10o 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) b-dc5h10o 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) c2h5chco 2 464.2 5.009 2.6 0.0 1.0 ! wjp n-butyraldehyde (nc3h7cho) c2h5coc2h4p 2 476.7 5.714 2.7 0.0 1.0 ! wjp c2h5coc2h5 c2h5coc2h4s 2 476.7 5.714 2.7 0.0 1.0 ! wjp c2h5coc2h5 c3h6coc2h5-1 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) c3h6coc2h5-2 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) c3h6coc2h5-3 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) c3h6coch3-1 2 469.0 5.632 2.8 0.0 1.0 ! wjp methyl n-propyl ketone (ic3h7coch3) c3h6coch3-2 2 469.0 5.632 2.8 0.0 1.0 ! wjp methyl n-propyl ketone (ic3h7coch3) c3h6coch3-3 2 469.0 5.632 2.8 0.0 1.0 ! wjp methyl n-propyl ketone (ic3h7coch3) c4h6cho1-43 2 476.0 5.778 2.6 0.0 1.0 ! WJP based on nc4h9cho (pentanal) c4h6cho1-44 2 476.0 5.778 2.6 0.0 1.0 ! WJP based on nc4h9cho (pentanal) c4h8coch3-1 2 503.7 6.020 2.0 0.0 1.0 ! wjp, methyl butyl ketone (nc4h9coch3) c4h8coch3-2 2 503.7 6.020 2.0 0.0 1.0 ! wjp, methyl butyl ketone (nc4h9coch3) c4h8coch3-3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, methyl butyl ketone (nc4h9coch3) c4h8coch3-4 2 503.7 6.020 2.0 0.0 1.0 ! wjp, methyl butyl ketone (nc4h9coch3) c5h10cho-1 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c5h10cho-2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c5h10cho-3 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c5h10cho-4 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c5h10cho-5 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c5h10ooh1-5 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c5h11-1 2 391.7 5.591 0.0 0.0 1.0 ! wjp n-pentane c5h11-2 2 391.7 5.591 0.0 0.0 1.0 ! wjp n-pentane c5h11-3 2 391.7 5.591 0.0 0.0 1.0 ! wjp n-pentane c5h9o1-4 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1-pentanol (1c5h11oh) c5h9o1-5 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1-pentanol (1c5h11oh) c5h9ooh1-4 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1-pentanol (1c5h11oh) c5h9ooh1-5 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1-pentanol (1c5h11oh) c6h11 2 423.2 5.834 0.4 0.0 1.0 ! wjp, 1-hexene (c6h12-1) c6h12o1-2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o1-3 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o1-4 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o1-5 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o2-3 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o2-4 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o2-5 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o3-4 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh1-2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh1-2o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh1-3 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh1-3o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh1-4 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh1-4o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh1-5 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh1-5o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh2-1 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh2-1o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh2-3 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh2-3o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh2-5 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh2-5o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh2-6 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh2-6o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh3-1 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh3-1o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh3-2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh3-2o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh3-4 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh3-4o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh3-5 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh3-5o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh3-6 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12ooh3-6o2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h13-1 2 427.4 5.946 0.0 0.0 1.0 ! wjp, , n-hexane (nc6h14) c6h13-2 2 427.4 5.946 0.0 0.0 1.0 ! wjp, , n-hexane (nc6h14) c6h13-3 2 427.4 5.946 0.0 0.0 1.0 ! wjp, , n-hexane (nc6h14) c6h12o-1 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o-2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o-3 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o2-1 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o2-2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o2-3 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o2h-1 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o2h-2 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) c6h12o2h-3 2 541.5 5.674 1.8 0.0 1.0 ! wjp, 1-hexanol (c6h13oh-1) cc4h8o 2 447.3 5.078 1.7 0.0 1.0 ! wjp, tetrahydrofuran (c4h8o1-4) cc5h10ooh-a 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) cc5h10ooh-ao2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) cc5h10ooh-b 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) cc5h10ooh-bo2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) cc5h10ooh-c 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) cc5h10ooh-co2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) cc5h10ooh-d 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) cc5h10ooh-do2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) cc5h11 2 382.1 5.548 0.0 0.0 1.0 ! wjp, 2-methyl butane (ic5h12) cc5h11o2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) cc5h11o2h 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) c-dc5h10o 2 451.9 6.041 0.0 0.0 1.0 ! wjp, T2-methyl-1-butanol (ic5h11oh-1) ch2ch2coch3 2 454.0 5.413 3.3 0.0 1.0 ! WJP based on methylethylketone (c2h5coch3) ch2chcoch3 2 454.0 5.413 3.3 0.0 1.0 ! WJP based on methylethylketone (c2h5coch3) ch3chcho 2 428.8 4.958 2.9 0.0 1.0 ! wjp, acrolein (c2h3cho) ch2choohcoch3 2 454.0 5.413 3.3 0.0 1.0 ! WJP based on methylethylketone (c2h5coch3) ch3choococh3 2 454.0 5.413 3.3 0.0 1.0 ! WJP based on methylethylketone (c2h5coch3) ch3choococh3 2 454.0 5.413 3.3 0.0 1.0 ! WJP based on methylethylketone (c2h5coch3) ch3chcoch3 2 454.0 5.413 3.3 0.0 1.0 ! WJP based on methylethylketone (c2h5coch3) ch3coch2o 2 435.2 4.662 2.7 0.0 1.0 ! wjp, propionaldehyde (c2h5cho) ch3coch2o2 2 435.2 4.662 2.7 0.0 1.0 ! wjp, propionaldehyde (c2h5cho) ch3coch2o2h 2 435.2 4.662 2.7 0.0 1.0 ! wjp, propionaldehyde (c2h5cho) dc5h10ooh-a 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) dc5h10ooh-ao2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) dc5h10ooh-b 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) dc5h10ooh-bo2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) dc5h10ooh-c 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) dc5h10ooh-co2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) dc5h11 2 382.1 5.548 0.0 0.0 1.0 ! wjp, 2-methyl butane (ic5h12) dc5h11o2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) dc5h11o2h 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ic3h5coc2h4p 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) ic3h5coc2h4s 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) ic3h5coc2h5 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) ic3h5coch3 2 469.0 5.632 2.8 0.0 1.0 ! wjp ic3h7coch3 ic3h5coch2 2 469.0 5.632 2.8 0.0 1.0 ! wjp ic3h7coch3 ac3h4coch3 2 469.0 5.632 2.8 0.0 1.0 ! wjp ic3h7coch3 ic3h6chcoch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, methyl butyl ketone (nc4h9coch3) ic3h6chcoch2 2 503.7 6.020 2.0 0.0 1.0 ! wjp, methyl butyl ketone (nc4h9coch3) ac3h5chcoch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, methyl butyl ketone (nc4h9coch3) ic3h6coc2h3 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) ic3h6coc2h5 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) ic3h6coch3 2 503.7 6.020 2.0 0.0 1.0 ! wjp, methyl butyl ketone (nc4h9coch3) ic3h7coc2h3 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) ic3h7coc2h4p 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) ic3h7coc2h4s 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) ic3h7coc2h5 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) ic3h7coch2 2 469.0 5.632 2.8 0.0 1.0 ! wjp ic3h7coch3 ic4h6q2-ii 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic4h7-i1 2 344.5 5.089 0.5 0.0 1.0 ! wjp, isobutene (ic4h8) ic4h8o 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic4h7ooh 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic4h8ooh-i 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic4h8ooh-io2 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic4h8ooh-t 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic4h8ooh-to2 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic4h9o2 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic4h9o2h 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic4ketii 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic4ketit 2 436.4 5.352 0.0 0.0 1.0 ! wjp,isobutyraldehyde (ic3h7cho) ic5ketaa 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ic5ketab 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ic5ketac 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ic5ketad 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ic5ketca 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ic5ketcb 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ic5ketcd 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ic5ketda 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ic5ketdb 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) ic5ketdc 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) nc3h7coc2h4p 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) nc3h7coc2h4s 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) nc3h7coc2h5 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) nc3h7coch2 2 469.0 5.632 2.8 0.0 1.0 ! wjp ic3h7coch3 nc4h9coch2 2 503.7 6.020 2.0 0.0 1.0 ! wjp, methyl butyl ketone (nc4h9coch3) neo-c5h10o 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) neo-c5h10ooh 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) neo-c5h10ooh-o2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) neo-c5h11o 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) neo-c5h11o2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) neo-c5h11o2h 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) neoc5h9q2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) neoc5h9q2-n 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) neoc5kejol 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) neoc5ket 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) neoc5ketox 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1) o2c4h8cho 2 476.0 5.778 2.6 0.0 1.0 ! WJP based on nc4h9cho (pentanal) o2hc4h8co 2 476.0 5.778 2.6 0.0 1.0 ! WJP based on nc4h9cho (pentanal) sc3h5coch2 2 469.0 5.632 2.8 0.0 1.0 ! wjp methyl n-propyl ketone (ic3h7coch3) tc3h6coc2h3 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) tc3h6coc2h5 2 498.6 6.009 2.0 0.0 1.0 ! wjp, ethyl propyl ketone (c2h5coc3h7-n) tc3h6coch3 2 469.0 5.632 2.8 0.0 1.0 ! wjp methyl n-propyl ketone (ic3h7coch3) tc4h8cho 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho tc4h8ooh-i 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho tc4h8ooh-io2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho tc4h9o2 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho tc4h9o2h 2 476.0 5.778 2.6 0.0 1.0 ! WJP, nc4h9cho ch2o2hcho 2 436.000 3.970 0.0 0.0 2.0 !WJP based on ch3cho o2hc4h7cho 2 464.2 5.009 2.6 0.0 1.0 !WJP based on nc3h7cho ch3choohcoch3 2 454.0 5.413 3.3 0.0 1.0 !WJP based on methylethylketone (c2h5coch3) ic3h6chcho 2 476.0 5.778 2.6 0.0 1.0 !WJP based on nc4h9cho (pentanal) ic3h6chco 2 476.0 5.778 2.6 0.0 1.0 !WJP based on nc4h9cho (pentanal) ac3h5chcho 2 476.0 5.778 2.6 0.0 1.0 !WJP based on nc4h9cho (pentanal) c4h8oh-1o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-2o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 ic4h8o2h-i 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 ic4h8o2h-t 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 tc4h8o2h-i 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7-11 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h7-12 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h7-13 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h7-14 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h7-21 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h7-22 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h71-1 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h71-2 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h71-3 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h71-4 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h72-1 2 355.000 4.650 0.000 0.000 1.000 ! nmm c4h72-2 2 355.000 4.650 0.000 0.000 1.000 ! nmm o2ch2och2o2h 2 395.000 4.037 1.300 0.000 1.000 ! guess ho2ch2ocho 2 395.000 4.037 1.300 0.000 1.000 ! guess och2ocho 2 395.000 4.037 1.300 0.000 1.000 ! guess hoch2oco 2 395.000 4.037 1.300 0.000 1.000 ! guess c4h8ooh1-1 2 496.000 5.200 0.000 0.000 1.000 ! wjp c4h8ooh2-2 2 496.000 5.200 0.000 0.000 1.000 ! wjp c3h51 2 481.5 4.997 1.7 0.0 1.0 ! wjp, analogy with 1- c3h52 2 481.5 4.997 1.7 0.0 1.0 ! wjp, analogy with 1- pc2h4ocho 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) sc2h4ocho 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) c2h5ocho 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) c2h5oco 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) ch3cooch3 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) ch2cooch3 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) ch3cooch2 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) ch3cococh3 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) ch3cococh2 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) prod1 2 454.0 5.413 3.3 0.0 1.0 ! ckw pure guess for dagaut flame c6h10o4 2 454.0 5.413 3.3 0.0 1.0 ! ckw pure guess for dagaut flame ethacet 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) pc2h4ococ 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) sc2h4ococ 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) c2h5ococh 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) ch3cooh 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) ch2cooh 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) ic3h6ohp 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) ic3h6ohs 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) ac3h6oh 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) bc3h6oh 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) cc3h6oh 2 454.0 5.413 3.3 0.0 1.0 ! ckw based on methylethylketone (c2h5coch3) baoj 2 496.000 5.200 0.000 0.000 1.000 ! baoj2*o 2 496.000 5.200 0.000 0.000 1.000 ! baoj2d 2 496.000 5.200 0.000 0.000 1.000 ! c2h5coco 2 496.000 5.200 0.000 0.000 1.000 ! c5h7o2 2 469.0 5.632 2.8 0.0 1.0 ! ch3cocho 2 435.500 4.860 0.000 0.000 1.000 ! ch3coco 2 435.500 4.860 0.000 0.000 1.000 ! cjhchchco 2 454.0 5.413 3.3 0.0 1.0 ! cocho 1 440.200 4.010 0.000 0.000 2.000 ! mb 2 523.2 5.664 1.7 0.0 1.0 ! mb2d 2 523.2 5.664 1.7 0.0 1.0 ! mb2j 2 523.2 5.664 1.7 0.0 1.0 ! mb2o 2 523.2 5.664 1.7 0.0 1.0 ! mb2oh3j 2 523.2 5.664 1.7 0.0 1.0 ! mb2oh3oo 2 523.2 5.664 1.7 0.0 1.0 ! mb2oo 2 523.2 5.664 1.7 0.0 1.0 ! mb2ooh 2 523.2 5.664 1.7 0.0 1.0 ! mb2ooh3*o 2 523.2 5.664 1.7 0.0 1.0 ! mb2ooh3j 2 523.2 5.664 1.7 0.0 1.0 ! mb2ooh3oo 2 523.2 5.664 1.7 0.0 1.0 ! mb2ooh4*o 2 523.2 5.664 1.7 0.0 1.0 ! mb2ooh4j 2 523.2 5.664 1.7 0.0 1.0 ! mb2ooh4oo 2 523.2 5.664 1.7 0.0 1.0 ! mb2oohm*o 2 523.2 5.664 1.7 0.0 1.0 ! mb2oohmj 2 523.2 5.664 1.7 0.0 1.0 ! mb2oohmoo 2 523.2 5.664 1.7 0.0 1.0 ! mb3d 2 523.2 5.664 1.7 0.0 1.0 ! mb3j 2 523.2 5.664 1.7 0.0 1.0 ! mb3o 2 523.2 5.664 1.7 0.0 1.0 ! mb3oh4j 2 523.2 5.664 1.7 0.0 1.0 ! mb3oh4oo 2 523.2 5.664 1.7 0.0 1.0 ! mb3oo 2 523.2 5.664 1.7 0.0 1.0 ! mb3ooh 2 523.2 5.664 1.7 0.0 1.0 ! mb3ooh2*o 2 523.2 5.664 1.7 0.0 1.0 ! mb3ooh2j 2 523.2 5.664 1.7 0.0 1.0 ! mb3ooh2oo 2 523.2 5.664 1.7 0.0 1.0 ! mb3ooh4*o 2 523.2 5.664 1.7 0.0 1.0 ! mb3ooh4j 2 523.2 5.664 1.7 0.0 1.0 ! mb3ooh4oo 2 523.2 5.664 1.7 0.0 1.0 ! mb4*o 2 523.2 5.664 1.7 0.0 1.0 ! mb4j 2 523.2 5.664 1.7 0.0 1.0 ! mb4j*o 2 523.2 5.664 1.7 0.0 1.0 ! mb4o 2 523.2 5.664 1.7 0.0 1.0 ! mb4oo 2 523.2 5.664 1.7 0.0 1.0 ! mb4ooh 2 523.2 5.664 1.7 0.0 1.0 ! mb4ooh2*o 2 523.2 5.664 1.7 0.0 1.0 ! mb4ooh2d 2 523.2 5.664 1.7 0.0 1.0 ! mb4ooh2j 2 523.2 5.664 1.7 0.0 1.0 ! mb4ooh2oo 2 523.2 5.664 1.7 0.0 1.0 ! mb4ooh3*o 2 523.2 5.664 1.7 0.0 1.0 ! mb4ooh3j 2 523.2 5.664 1.7 0.0 1.0 ! mb4ooh3oo 2 523.2 5.664 1.7 0.0 1.0 ! mbcy2om 2 523.2 5.664 1.7 0.0 1.0 ! mbcy3o2 2 523.2 5.664 1.7 0.0 1.0 ! mbcy4o2 2 523.2 5.664 1.7 0.0 1.0 ! mbcy4o3 2 523.2 5.664 1.7 0.0 1.0 ! mbm*o 2 523.2 5.664 1.7 0.0 1.0 ! mbmj 2 523.2 5.664 1.7 0.0 1.0 ! mbmj*o 2 523.2 5.664 1.7 0.0 1.0 ! mbmo 2 523.2 5.664 1.7 0.0 1.0 ! mbmoo 2 523.2 5.664 1.7 0.0 1.0 ! mbmooh 2 523.2 5.664 1.7 0.0 1.0 ! mbmooh2*o 2 523.2 5.664 1.7 0.0 1.0 ! mbmooh2d 2 523.2 5.664 1.7 0.0 1.0 ! mbmooh2j 2 523.2 5.664 1.7 0.0 1.0 ! mbmooh2oo 2 523.2 5.664 1.7 0.0 1.0 ! me2*o 2 523.2 5.664 1.7 0.0 1.0 ! me2*om*o 2 523.2 5.664 1.7 0.0 1.0 ! me2*omj*o 2 523.2 5.664 1.7 0.0 1.0 ! me2j 2 523.2 5.664 1.7 0.0 1.0 ! me2j*o 2 523.2 5.664 1.7 0.0 1.0 ! me2j*om*o 2 523.2 5.664 1.7 0.0 1.0 ! mp2d 2 523.2 5.664 1.7 0.0 1.0 ! mp2d3j 2 523.2 5.664 1.7 0.0 1.0 ! mp2oh3j 2 523.2 5.664 1.7 0.0 1.0 ! mp2oh3oo 2 523.2 5.664 1.7 0.0 1.0 ! mp3*o 2 523.2 5.664 1.7 0.0 1.0 ! mp3*o2*o 2 523.2 5.664 1.7 0.0 1.0 ! mp3j 2 523.2 5.664 1.7 0.0 1.0 ! mp3j*o 2 523.2 5.664 1.7 0.0 1.0 ! mp3j*o2*o 2 523.2 5.664 1.7 0.0 1.0 ! mp3j2*o 2 523.2 5.664 1.7 0.0 1.0 ! sc3h5och2 2 523.2 5.664 1.7 0.0 1.0 ! ch2chchco 2 523.2 5.664 1.7 0.0 1.0 ! chooco 1 440.200 4.010 0.000 0.000 2.000 ! pc4h9o 2 476.0 5.778 2.6 0.0 1.0 ! wjp ac4h8oh 2 476.0 5.778 2.6 0.0 1.0 ! wjp bc4h8oh 2 476.0 5.778 2.6 0.0 1.0 ! wjp cc4h8oh 2 476.0 5.778 2.6 0.0 1.0 ! wjp dc4h8oh 2 476.0 5.778 2.6 0.0 1.0 ! wjp c2h3oh 2 523.2 5.664 1.7 0.0 1.0 ! copy from ch2chchco hcchoh 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 ch2coh 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 tic4h7q2-i 2 436.4 5.352 0.0 0.0 1.0 ! estimate iic4h7q2-i 2 436.4 5.352 0.0 0.0 1.0 ! estimate iic4h7q2-t 2 436.4 5.352 0.0 0.0 1.0 ! estimate ch2o2h 2 481.800 3.626 0.000 0.000 1.000 ! estimate me 2 523.2 5.664 1.7 0.0 1.0 ! ba4j 2 523.2 5.664 1.7 0.0 1.0 ! memj 2 523.2 5.664 1.7 0.0 1.0 ! c2h3co2 2 523.2 5.664 1.7 0.0 1.0 ! mp2dmj 2 523.2 5.664 1.7 0.0 1.0 ! mp2d2j 2 523.2 5.664 1.7 0.0 1.0 ! mm1o 2 523.2 5.664 1.7 0.0 1.0 ! mmmo 2 523.2 5.664 1.7 0.0 1.0 ! hoco 2 523.2 5.664 1.7 0.0 1.0 ! ch2ch2cooh 2 523.2 5.664 1.7 0.0 1.0 ! ch3chcooh 2 523.2 5.664 1.7 0.0 1.0 ! vinacet 2 523.2 5.664 1.7 0.0 1.0 ! vinacetmj 2 523.2 5.664 1.7 0.0 1.0 ! vinacetvj 2 523.2 5.664 1.7 0.0 1.0 ! mp 2 523.2 5.664 1.7 0.0 1.0 ! mpmj 2 523.2 5.664 1.7 0.0 1.0 ! mp2j 2 523.2 5.664 1.7 0.0 1.0 ! c2h5co2 2 523.2 5.664 1.7 0.0 1.0 ! mib 2 523.2 5.664 1.7 0.0 1.0 ! mibmj 2 523.2 5.664 1.7 0.0 1.0 ! mibtj 2 523.2 5.664 1.7 0.0 1.0 ! mibpj 2 523.2 5.664 1.7 0.0 1.0 ! ocoic3h7 2 523.2 5.664 1.7 0.0 1.0 ! mmethac 2 523.2 5.664 1.7 0.0 1.0 ! mmethmj 2 523.2 5.664 1.7 0.0 1.0 ! mmethpj 2 523.2 5.664 1.7 0.0 1.0 ! mmethvj 2 523.2 5.664 1.7 0.0 1.0 ! ep 2 523.2 5.664 1.7 0.0 1.0 ! ep3j 2 523.2 5.664 1.7 0.0 1.0 ! ep2j 2 523.2 5.664 1.7 0.0 1.0 ! epej 2 523.2 5.664 1.7 0.0 1.0 ! epmj 2 523.2 5.664 1.7 0.0 1.0 ! ee2j 2 523.2 5.664 1.7 0.0 1.0 ! ep2d 2 523.2 5.664 1.7 0.0 1.0 ! ep2dej 2 523.2 5.664 1.7 0.0 1.0 ! ep2dmj 2 523.2 5.664 1.7 0.0 1.0 ! ep2dvj 2 523.2 5.664 1.7 0.0 1.0 ! epvd 2 523.2 5.664 1.7 0.0 1.0 ! epvdvj 2 523.2 5.664 1.7 0.0 1.0 ! epvd2j 2 523.2 5.664 1.7 0.0 1.0 ! epvd3j 2 523.2 5.664 1.7 0.0 1.0 ! c2h5cooh 2 523.2 5.664 1.7 0.0 1.0 ! c2h3cooh 2 523.2 5.664 1.7 0.0 1.0 ! sc4h9oh 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 sc4h9oh ec4h8oh 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 sc4h9oh fc4h8oh 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 sc4h9oh gc4h8oh 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 sc4h9oh hc4h8oh 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 sc4h9oh tc4h9oh 2 620.84 2.37 1.67 8.88 1 !SMS calc CnF 2011 tc4h9oh tc4h8oh 2 620.84 2.37 1.67 8.88 1 !SMS calc CnF 2011 tc4h9oh ic4h9oh 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh jc4h8oh 2 490.72 5.29 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh kc4h8oh 2 490.72 5.29 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh c2h3chohch3 2 496.000 5.200 0.000 0.000 1.000 ! ch3chcohch3 2 496.000 5.200 0.000 0.000 1.000 ! c2h5cohch2 2 496.000 5.200 0.000 0.000 1.000 ! xxc4h7oh 2 496.000 5.200 0.000 0.000 1.000 ! xyc4h7oh 2 496.000 5.200 0.000 0.000 1.000 ! c2h3ch2oh 2 496.000 5.200 0.000 0.000 1.000 ! ch3chchoh 2 496.000 5.200 0.000 0.000 1.000 ! c3h3oh 2 496.000 5.200 0.000 0.000 1.000 ! ch2cco 2 496.000 5.200 0.000 0.000 1.000 ! ch2ccoh 2 496.000 5.200 0.000 0.000 1.000 ! ch2ccohch3 2 496.000 5.200 0.000 0.000 1.000 ! hccchoh 2 496.000 5.200 0.000 0.000 1.000 ! ! ! pc4h8oh 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 sc4h8oh 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 ! ! nc4h9oh 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 !Added for Galway butanol mech (Mani Sarathy Sept 2010) c4h8oh-1 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-3 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-4 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h6oh1-43 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h6oh1-32 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh1-1 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h6oh1-13 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h5oh-13 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh2-1 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h5 2 357.000 4.720 0.000 0.000 1.000 ! nmm same as c4h6 sc4h8ohm 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 sc4h9oh sc4h8oh-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 sc4h9oh sc4h8oh-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 sc4h9oh sc4h8oh-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 sc4h9oh oh* 1 80.000 2.750 0.000 0.000 0.000 !same as OH ic4h8oh-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h8oh-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h8oh-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic3h6oh 2 487.900 4.820 0.000 0.000 1.000 ! nmm c3h6oh c3h6oh-1 2 487.900 4.820 0.000 0.000 1.000 ! nmm c3h6oh c4h7oh2-2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh1-2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh1-3 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c3h6oh-2 2 487.900 4.820 0.000 0.000 1.000 ! nmm c3h6oh ic3h6choh 2 487.900 4.820 0.000 0.000 1.000 ! nmm c3h6oh ic3h5ch2oh 2 487.900 4.820 0.000 0.000 1.000 ! nmm c3h6oh c3h51-2-3ooh 2 487.900 4.820 0.000 0.000 1.000 ! nmm c3h6oh c3h52-1-3ooh 2 487.900 4.820 0.000 0.000 1.000 ! nmm c3h6oh ! ! low T butanol related species are estimated as same as stable fuel counterpart c4h8oh-3o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-4o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-1ooh-2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-1ooh-3 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-1ooh-4 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-2ooh-4 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-2ooh-3 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-2ooh-1 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-3ooh-1 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-3ooh-4 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-3ooh-2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-4ooh-3 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-4ooh-2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-4ooh-1 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-1ooh-2o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-1ooh-3o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-1ooh-4o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-2ooh-1o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-2ooh-3o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-2ooh-4o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-3ooh-1o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-3ooh-2o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-3ooh-4o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-4ooh-1o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-4ooh-2o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oh-4ooh-3o2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket1-2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket1-3 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket1-4 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket2-1 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket2-3 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket2-4 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket3-1 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket3-2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket3-4 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket4-1 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket4-2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4ohket4-3 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oho1-2 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oho1-3 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oho1-4 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oho2-3 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oho2-4 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h7oho3-4 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-1o2h 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-2o2h 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-3o2h 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-4o2h 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-1o 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-2o 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-3o 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 c4h8oh-4o 2 503.07 5.34 1.67 8.88 1 !SM Sarathy Combust Flame 2009 hoch2cho 2 496.000 5.200 0.000 0.000 1.000 ! hoch2co 2 496.000 5.200 0.000 0.000 1.000 ! hoc2h4cho 2 496.000 5.200 0.000 0.000 1.000 ! hoc2h4co 2 496.000 5.200 0.000 0.000 1.000 ! ic4h8oh-1o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h8oh-2o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h8oh-3o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-1ooh-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-1ooh-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-2ooh-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-2ooh-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-3ooh-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-3ooh-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-3ooh-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-1ooh-2o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-1ooh-3o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-2ooh-1o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-2ooh-3o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-3ooh-1o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-3ooh-2o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oh-3ooh-3o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4ohket1-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4ohket1-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4ohket3-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4ohket3-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4ohket3-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oho1-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oho1-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oho2-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h7oho3-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h8oh-1o2h 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h8oh-2o2h 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h8oh-3o2h 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h8oh-1o 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h8oh-2o 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ic4h8oh-3o 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh tc4h8oh-o2 2 620.84 2.37 1.67 8.88 1 !SMS calc CnF 2011 tc4h9oh tc4h7oh-ooh 2 620.84 2.37 1.67 8.88 1 !SMS calc CnF 2011 tc4h9oh tc4h8o-ooh 2 620.84 2.37 1.67 8.88 1 !SMS calc CnF 2011 tc4h9oh tc4h7oh-ooh-o2 2 620.84 2.37 1.67 8.88 1 !SMS calc CnF 2011 tc4h9oh tc4ohket 2 620.84 2.37 1.67 8.88 1 !SMS calc CnF 2011 tc4h9oh tc4h7oho 2 620.84 2.37 1.67 8.88 1 !SMS calc CnF 2011 tc4h9oh tc4h8oh-o2h 2 620.84 2.37 1.67 8.88 1 !SMS calc CnF 2011 tc4h9oh tc4h8oh-o 2 620.84 2.37 1.67 8.88 1 !SMS calc CnF 2011 tc4h9oh sc4h8oh-1o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-2o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-3o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-mo2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-1ooh-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-1ooh-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-1ooh-m 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-2ooh-m 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-2ooh-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-2ooh-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-3ooh-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-3ooh-m 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-3ooh-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-mooh-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-mooh-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-mooh-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-1ooh-2o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-1ooh-3o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-1ooh-mo2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-2ooh-1o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-2ooh-3o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-2ooh-mo2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-3ooh-1o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-3ooh-2o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-3ooh-mo2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-mooh-1o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-mooh-2o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oh-mooh-3o2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4ohket2-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4ohket2-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4ohket2-m 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4ohket3-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4ohket3-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4ohket3-m 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4ohketm-1 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4ohketm-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4ohketm-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oho1-2 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oho1-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oho1-m 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oho2-3 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oho2-m 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h7oho3-m 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-1o2h 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-2o2h 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-3o2h 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-mo2h 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-1o 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-2o 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-3o 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh sc4h8oh-mo 2 641.92 2.40 1.67 8.88 1 !SMS calc CnF 2011 ic4h9oh ! tic4h7q2-i 2 600.078 6.009 0.000 0.000 0.000 !wkm est iic4h7q2-t 2 600.078 6.009 0.000 0.000 0.000 !wkm est iic4h7q2-i 2 600.078 6.009 0.000 0.000 0.000 !wkm est c5h10oh-1 2 523.2 5.664 1.7 0.0 1.0 ! c5h11o mm c5h10oh-2 2 523.2 5.664 1.7 0.0 1.0 ! c5h11o mm o2c5h10oh-1 2 588.653 5.943 0.000 0.000 0.000 !c6h13o2-3 mm o2c5h10oh-2 2 588.653 5.943 0.000 0.000 0.000 !c6h13o2-3 mm ! toluene submech ! c6h6 2 464.800 5.290 0.000 10.320 1.000 ! benze c6h5 2 464.800 5.290 0.000 10.320 1.000 ! benze c6h5ch3 2 495.300 5.680 0.430 12.300 1.000 ! toluene c6h5ch2 2 495.300 5.680 0.430 12.300 1.000 ! toluene c6h5o 2 464.800 5.290 0.000 10.320 0.000 ! c6h5oh 2 464.800 5.290 0.000 10.320 0.000 ! c6h5co 2 622.400 5.530 0.000 0.000 1.000 c6h5cho 2 622.400 5.530 0.000 0.000 1.000 ch2cch2oh 2 481.500 4.997 1.700 0.000 1.000 c6h5ch2o 2 622.400 5.530 0.000 0.000 1.000 ch2chchco 2 373.700 4.790 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 o-c6h4o2 2 450.000 5.500 0.000 0.000 1.000 o-c6h3o2-1 2 450.000 5.500 0.000 0.000 1.000 o-c6h3o2-2 2 450.000 5.500 0.000 0.000 1.000 c2h3o1-2 2 436.000 3.970 0.000 0.000 2.000 c5h5 2 408.000 5.200 0.000 0.000 1.000 ! =c5h6, mc 06/2005 c5h6 2 408.000 5.200 0.000 0.000 1.000 ! 1,3-cyclopentadiene, calculated using pc,tc from s&p, mc 06/2005 c5h3o 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 c5h4oh 2 511.398 5.357 0.000 0.000 1.000 ! =c5h4o, 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 c6h5ch2oh 2 572.000 5.820 1.700 0.000 1.000 c6h5c2h3 2 501.000 6.030 0.100 0.000 1.000 c6h5c2h5 2 485.000 5.425 0.400 0.000 1.000 bzcooh 2 572.000 5.820 1.700 0.000 1.000 !stephen c6h5ch2oo 2 572.000 5.820 1.700 0.000 1.000 !stephen 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 c4h4 2 357.000 5.180 0.000 0.000 1.000 !wkm 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 c*ccjc*c 2 408.000 5.200 0.000 0.000 1.000 !wkm =c5h7 llnl website oc5h7o 2 496.000 5.200 0.000 0.000 1.000 !wkm =o2c4h8oh-1 c*cc*ccj 2 408.000 5.200 0.000 0.000 1.000 !wkm =c*ccjc*c c*cc*cc 2 408.000 5.200 0.000 0.000 1.000 !wkm =c*ccjc*c c*ccjc*coh 2 523.2 5.664 1.7 0.0 1.0 !wkm = 1c5h11oh llnl 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 oc4h6o 2 496.000 5.200 0.000 0.000 1.000 !wkm =oc5h7o oc4h5o 2 496.000 5.200 0.000 0.000 1.000 !wkm =oc5h7o 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 c2h3oh 2 470.600 4.410 0.000 0.000 1.500 !wkm =c2h5oh llnl o2cchooj 2 470.600 4.410 0.000 0.000 1.500 !wkm =o2c2h4o2h llnl hoco 2 498.000 3.590 0.000 0.000 2.000 !wkm =ocho llnl cj*cc*cc*o 2 523.2 5.664 1.7 0.0 1.0 !wkm =c*ccjc*coh c*cc*ccj*o 2 523.2 5.664 1.7 0.0 1.0 !wkm =c*ccjc*coh 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 =c5h7 llnl website !wkm !all ftom wang's butadiene 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 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 c2h3choch2 1 357.000 5.180 0.000 0.000 1.000 c4h6o23 1 357.000 5.180 0.000 0.000 1.000 ch3chchcho 1 357.000 5.180 0.000 0.000 1.000 c4h6o25 1 357.000 5.180 0.000 0.000 1.000 ch2chchcho 1 357.000 5.180 0.000 0.000 1.000 c6h3 2 357.000 5.180 0.000 0.000 1.000 ! ch3chchco 1 357.000 5.180 0.000 0.000 1.000 cc3h4 1 252.000 4.760 0.000 0.000 1.000 h2cc 2 209.000 4.100 0.000 0.000 2.500 c4h5-2 2 357.000 5.180 0.000 0.000 1.000 ! c4h4o 1 357.000 5.180 0.000 0.000 1.000 !wkm c14h14 2 783.800 6.640 0.000 0.000 1.000 ! LNLL c14h13 2 783.800 6.640 0.000 0.000 1.000 ! LNLL =c14h14 c14h12 2 772.0 6.960 0.000 0.000 1.000 ! LNLL c14h11 2 772.0 6.960 0.000 0.000 1.000 ! LNLL =c14h12 !wkm ch* 1 80.000 2.750 0.000 0.000 0.000!wkm !estimating theses as the same as bibenzyl. Should not be present in the flame anyway c14h13oo 2 783.800 6.640 0.000 0.000 1.000 ! LNLL c14h13ooh 2 783.800 6.640 0.000 0.000 1.000 ! LNLL c14h12ooh 2 783.800 6.640 0.000 0.000 1.000 ! LNLL c14h12o2h-1o2 2 783.800 6.640 0.000 0.000 1.000 ! LNLL c14h11o-1o2h 2 783.800 6.640 0.000 0.000 1.000 ! LNLL c14h13o 2 783.800 6.640 0.000 0.000 1.000 ! LNLL !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !wkm !estimated as c6h5o c6h5oo 2 464.800 5.290 0.000 10.320 0.000 ! c6h5ooh 2 464.800 5.290 0.000 10.320 0.000 ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !wkm !estimated as p-oc6h4o2 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 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !wkm !estimated as ethyl benzene c6h5chch3 2 485.000 5.425 0.400 0.000 1.000 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !wkm !estimated as oc6h4ch3 (once again peroxide estimated as the same) hoc6h4ch2 2 621.100 5.640 0.000 0.000 1.000 ! nmm hoc6h4ch2ooh 2 621.100 5.640 0.000 0.000 1.000 ! nmm hoc6h4ch2oo 2 621.100 5.640 0.000 0.000 1.000 ! nmm hoc6h4ch2o 2 621.100 5.640 0.000 0.000 1.000 ! nmm hoc6h4cho 2 621.100 5.640 0.000 0.000 1.000 ! nmm hoc6h4co 2 621.100 5.640 0.000 0.000 1.000 ! nmm !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !wkm !estimated as c6h5ch2oh c6h5choh 2 622.400 5.530 0.000 0.000 1.000 ! nmm !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !wkm !estimated as ethyl benzene c6h5ch2ch2 2 485.000 5.425 0.400 0.000 1.000 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !wkm !estimated as phenol c6h4oh 2 464.800 5.290 0.000 10.320 0.000 ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !wkm !estimated as oc6h4ch3 oc6h4oh 2 621.100 5.640 0.000 0.000 1.000 ! nmm !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !wkm !estimated as c2h3co cj*cc*o 2 443.200 4.120 0.000 0.000 1.000 ! nmm !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ho2ch2co 2 395.000 4.037 1.300 0.000 1.000 ! guess o2ch2cho 2 395.000 4.037 1.300 0.000 1.000 ! guess c5h81-3 2 408.000 5.200 0.000 0.000 1.000 ! c5h8 c5h91-3 2 396.8 5.458 0.0 0.0 1.0 ! c5h9 c5h91-4 2 396.8 5.458 0.0 0.0 1.0 ! c5h9 c5h91-5 2 396.8 5.458 0.0 0.0 1.0 ! c5h9 c5h92-4 2 396.8 5.458 0.0 0.0 1.0 ! c5h9 c5h92-5 2 396.8 5.458 0.0 0.0 1.0 ! c5h9 c5h9o-14 2 523.2 5.664 1.7 0.0 1.0 ! 1c5h11oh wjp c5h9o-15 2 523.2 5.664 1.7 0.0 1.0 ! 1c5h11oh wjp c5h9o1-3 2 523.2 5.664 1.7 0.0 1.0 ! 1c5h11oh wjp c5h9o2-4 2 523.2 5.664 1.7 0.0 1.0 ! 1c5h11oh wjp nc5h11oh 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh11 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh12 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh13 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh14 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh15 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh1-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh1-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh1-2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh1-1 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h8oh43 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h8oh32 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h8oh21 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h7oh42 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h7oh13 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol ! c3h6oh-3 2 481.5 4.997 1.7 0.0 1.0 ! wjp, TcPc, 1-propanol ! c5h10oh-1o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-2o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-3o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-4o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-5o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-1ooh-2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-1ooh-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-1ooh-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-2ooh-1 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-2ooh-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-2ooh-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-2ooh-5 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-3ooh-1 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-3ooh-2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-3ooh-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-3ooh-5 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-4ooh-1 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-4ooh-2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-4ooh-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-4ooh-5 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-5ooh-2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-5ooh-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-5ooh-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-1ooh-2o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-1ooh-3o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-1ooh-4o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-2ooh-1o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-2ooh-3o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-2ooh-4o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-2ooh-5o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-3ooh-1o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-3ooh-2o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-3ooh-4o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-3ooh-5o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-4ooh-1o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-4ooh-2o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-4ooh-3o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-4ooh-5o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-5ooh-2o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-5ooh-3o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oh-5ooh-4o2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket1-2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket1-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket1-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket2-1 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket2-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket2-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket2-5 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket3-1 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket3-2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket3-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket3-5 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket4-1 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket4-2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket4-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket4-5 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket5-2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket5-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5ohket5-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oho1-2 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oho1-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oho1-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oho2-3 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oho2-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oho2-5 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oho3-4 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oho3-5 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h9oho4-5 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-1o2h 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-2o2h 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-3o2h 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-4o2h 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-5o2h 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-1o 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-2o 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-3o 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-4o 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol c5h10oh-5o 2 524.2 5.649 1.67 10.42 1 !SMS calc 2012 1-pentanol hoc3h6cho 2 487.900 4.820 0.000 0.000 1.000 ! nmm hoc3h6o2 hoc3h6co 2 487.900 4.820 0.000 0.000 1.000 ! nmm hoc3h6o2 ! ! ! mani added for isopentanol ic5h11oh 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic4h8cho-1 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic4h8cho-2 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic4h8cho-3 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic5h10oh-1 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic5h10oh-2 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic5h10oh-3 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic5h10oh-4 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic5h11o 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic5h9oh1-1 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic5h9oh1-2 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic5h9oh1-3 2 514.8 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh ic5h8oh32 2 523.2 5.649 1.67 10.42 1.0 !SMS calc ic5h11oh end