! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. ! "A Comprehensive Modeling Study of iso-Octane Oxidation" ! Combustion and Flame 129:253-280 (2002). ! UCRL-WEB-204236 ! Review and release date: May 19, 2004. ! ! 8/27/03:wjp, added transport estimates for new species in c3_30.mech from Henry Curran ! LLNL transport data estimates ! Many of the transport data are taken from ! Kee, R.J., Dixon-Lewis, G., Warnatz, J., Coltrin, M.E., and Miller, J.A, ! A Fortran Computer Code Package for the Evaluation of Gas-Phase Multicomponent ! Transport Properties, SANDIA Report SAND86-8246, 1986. ! Estimators are labeled by: ! nmn is Nick M. Marinov ! wjp is William J. Piz ! jam is James A. Miller ! sve is Svehla, NASA Tech. Report R-132, Lewis Research Center, Cleveland, Ohio, 1962. ! ois is Owen I. Smith ? ! A species listed after "!" sign means that it was assumed that the transport data ! for the current species is the same as species after "!". ! TcPc means the transport coefficients were estimated from the ! critical pressure and temperature. The TcPc data is from Appendix A of Reid, R. C, ! Prausnitz, J. M. and Poling, B.E., "The Properties of Liquids and ! Gases", 4th Ed., 1987., unless otherwise noted. The acentric factor, ! dipole moment are also from the same reference. ! Epsilon/kb and sigma are calculated using Tee, Gotoh and Stewart equations ! which are a fcn of Tc, Pc and acentric factor. The equations were obtained from ! Wang and Frenklach, Comb. and Flame, 96, 163-170 (1994). !3/25/03 WJP: Added species that are in nc7_2_tran.dat but not in ! ic8_tran.dat Also estimated transport for species in the low temperature ! part of the iso-octane mechanism. Estimated species transport data for species ! previously estimated using Flamemaster. ! 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 c4h8oh-1 2 496.000 5.200 0.000 0.000 1.000 ! nmm sc4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm ic4h9o 2 496.000 5.200 0.000 0.000 1.000 ! nmm c4h8oh-2 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 ! c5h8 2 408.000 5.200 0.000 0.000 1.000 ! nmm 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 1c5h11oh 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, 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 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 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 nc4h9oh 2 502.2 5.356 1.8 0.0 1.0 ! wjp TcPc, n-butanol ic4h7oh 2 502.2 5.356 1.8 0.0 1.0 ! wjp 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 c3h51-1,3ooh 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 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) c4h8oh-2o2 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) ic4h8o2h-i 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) ic4h8o2h-t 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol) tc4h8o2h-i 2 502.2 5.356 1.8 0.0 1.0 ! wjp based on nc4h9oh (n-butanol)