!----------------------------------------------------------------------------------------------------! !Supplemental material SM5_Trans to: ! !Chemical insights into the larger sooting tendency of 2-methyl-2-butene compared to n-pentane ! ! ! !Larisa León*#, Lena Ruwe*#, Kai Moshammer, Lars Seidel, Krishna Prasad Shrestha, Xiaoxiao Wang, ! !Fabian Mauss, Katharina Kohse-Höinghaus, Nils Hansen ! ! ! ! ! !#: they both contributed equally to this work ! !*Corresponding authors: ! !Larisa León, Thermodynamics and Thermal Process Engineering, Brandenburg University of Technology, ! !Siemens-Halske-Ring 8, D-03046 Cottbus, Germany, E-mail: leonvlar@b-tu.de ! !Lena Ruwe, Department of Chemistry, Bielefeld University, Universitätsstraße 25, ! !D-33615 Bielefeld, Germany, E-mail: lena.ruwe@uni-bielefeld.de ! ! ! !----------------------------------------------------------------------------------------------------! ! ! ! Helium (HE) can be added in the ELEMENTS and SPECIES list if it is needed ! !----------------------------------------------------------------------------------------------------! ! Additional Species for AMB A2CH2 2 630.000 6.180 0.0 0.0 1.0 A2CH3 2 630.000 6.180 0.0 0.0 1.0 A2CH3-p 2 630.000 6.180 0.0 0.0 1.0 A2CHO 2 630.000 6.180 0.0 0.0 1.0 A2CO 2 630.000 6.180 0.0 0.0 1.0 A2R5C2H- 2 835.0 7.24 0.0 0.0 1.0 !A2R5C2H* OA2CH3 2 630.000 6.180 0.0 0.0 1.0 OA2 2 630.000 6.180 0.0 0.0 1.0 OA1R5 2 630.000 6.180 0.0 0.0 1.0 FC6H6 2 412.0 5.35 0.0 0.0 1.0 !same as A1 A1 2 412.0 5.35 0.0 0.0 1.0 A1- 2 412.0 5.35 0.0 0.0 1.0 A1C2H 2 536.0 5.71 0.0 0.0 1.0 N-A1C2H2 2 536.0 5.71 0.0 0.0 1.0 !N-A1C2H2 I-A1C2H2 2 536.0 5.71 0.0 0.0 1.0 !I-A1C2H2 A1C2HAC 2 630.0 6.18 0.0 0.0 1.0 A1C2H-M 2 536.0 5.71 0.0 0.0 1.0 !A1C2H- A1C2H-O 2 536.0 5.71 0.0 0.0 1.0 !A1C2H* A1CH2 2 412.0 5.35 0.0 0.0 1.0 A1CH2OH 2 450.0 5.50 0.0 0.0 1.0 C7H7-D1D4D6 2 450.0 5.5 0.0 0.0 1.0 CH3FC6H6 2 412.0 6.01 0.0 0.0 1.0 C2H3FC6H6 2 412.0 6.31 0.0 0.0 1.0 !mit generator A1C2H3 2 412.0 6.31 0.0 0.0 1.0 !mit generator A1C2H3-R 2 412.0 6.31 0.0 0.0 1.0 !mit generator A1C2H5 2 412.0 6.31 0.0 0.0 1.0 !mit generator A1CH3 2 412.0 5.35 0.0 0.0 1.0 A1CH3-M 2 412.0 5.35 0.0 0.0 1.0 !taken from A1CH3 BASE A1CHCHA1 2 772.0 6.96 0.0 38.8 1.0 !source: from the review paper, by Chao. =A3 i.e. C14H12 A1CHO 2 450.0 5.50 0.0 0.0 1.0 A1CO 2 450.0 5.50 0.0 0.0 1.0 A1R5 2 630.0 6.18 0.0 0.0 1.0 A1R5- 2 630.0 6.18 0.0 0.0 1.0 A2 2 630.0 6.18 0.0 0.0 1.0 A2R5 2 693.0 6.47 0.0 0.0 1.0 A2R5- 2 693.0 6.47 0.0 0.0 1.0 A2R5C2H 2 835.0 7.24 0.0 0.0 1.0 A2R5C2H* 2 835.0 7.24 0.0 0.0 1.0 A2-X 2 630.0 6.18 0.0 0.0 1.0 A3 2 772.0 6.96 0.0 38.8 1.0 ! phenanthrene source: from the review paper, by Chao A3C2H 2 834.9 7.24 0.0 45.0 1.0 ! added by chao A3C2H2 2 834.9 7.24 0.0 45.0 1.0 ! added by chao A3R5 2 835.0 7.24 0.0 0.0 1.0 A3R5- 2 835.0 7.24 0.0 0.0 1.0 A4 2 834.9 7.24 0.0 45.0 1.0 ! pyrene added by chao A4- 2 834.9 7.24 0.0 45.0 1.0 ! added by chao ANC2HAC 2 835.0 7.24 0.0 0.0 1.0 C 0 71.4 3.30 0.0 0.0 0.0 C-C4H8-D2 2 357.0 5.18 0.0 0.0 1.0 C2H-R1T1 1 209.0 4.10 0.0 0.0 2.5 C2H2 1 209.0 4.10 0.0 0.0 2.5 C2H3-R1D1 2 209.0 4.10 0.0 0.0 1.0 C3H4O-Al1D2 2 357.0 5.176 0.0 0.0 1.0 C3H3O-R1K1D2 2 443.0 4.12 0.0 0.0 1.0 C4H6O-K2D3 2 454.0 5.41 3.3 0.0 1.0 C2H4-D1 2 281.0 3.97 0.0 0.0 1.5 C5H7O-R1K3D4 2 477.0 5.71 2.7 0.0 1.0 C5H9O-R1K3 2 489.0 5.35 0.0 0.0 0.0 C2H4O-E12 2 436.0 3.97 0.0 0.0 2.0 C2H5O2-R1HP2 2 471.0 4.41 0.0 0.0 1.5 C2H5-R1 2 252.0 4.30 0.0 0.0 1.5 C4H6O-K1D1 2 437.0 5.02 0.0 0.0 0.0 C3H6O-Al1 2 435.0 4.66 2.7 0.0 1.0 C3H5O-R1K1 2 425.0 4.82 0.0 0.0 1.0 C5H8O-K3D1 2 477.0 5.71 2.7 0.0 1.0 C2H5COC2H5 2 477.0 5.71 2.7 0.0 1.0 C4H7O-R1K2 2 454.0 5.41 3.3 0.0 1.0 C2H5COCH3 2 454.0 5.41 3.3 0.0 1.0 C2H5O-O1 2 225.0 4.16 0.0 0.0 1.0 C2H5O2-P1 2 252.0 4.30 0.0 0.0 1.5 C2H6O2-HP1 2 471.0 4.41 0.0 0.0 1.5 C2H6O-OH1 2 225.0 4.16 0.0 0.0 1.0 C2H6 2 252.0 4.30 0.0 0.0 1.5 C2O-E12T1 1 232.0 3.83 0.0 0.0 1.0 C3H2-2R1T2 2 209.0 4.10 0.0 0.0 1.0 C3H3-R1T2 2 252.0 4.76 0.0 0.0 1.0 C3H4-D1D2 1 252.0 4.76 0.0 0.0 1.0 C3H4-T1 1 252.0 4.76 0.0 0.0 1.0 C3H4O 2 411.0 4.82 0.0 0.0 1.0 C3H5-R1D2 2 260.0 4.85 0.0 0.0 1.0 C3H5O-O1D2 2 411.0 4.82 0.0 0.0 1.0 C3H5-R2D1 2 316.0 4.22 0.0 0.0 1.0 C3H6-D1 2 267.0 4.98 0.0 0.0 1.0 C4H7O-R1Al4 2 464.0 5.01 2.6 0.0 1.0 C6H11O-R1K4 2 534.0 5.62 0.0 0.0 0.0 C5H9O-R1K4 2 489.0 5.35 0.0 0.0 0.0 C3H8 2 267.0 4.98 0.0 0.0 1.0 C4H-R1T1T3 1 357.0 5.18 0.0 0.0 1.0 C4H10 2 357.0 5.18 0.0 0.0 1.0 C4H10O2-HP1 2 496.0 5.20 0.0 0.0 1.0 ! WJP C4H10O2-HP2 2 496.0 5.20 0.0 0.0 1.0 ! WJP C4H2-T1T3 1 357.0 5.18 0.0 0.0 1.0 C4H4-D1T3 2 357.0 5.18 0.0 0.0 1.0 CYC4H5 2 357.0 5.18 0.0 0.0 1.0 !same as n-C4H5 CYC4H6 2 357.0 5.18 0.0 0.0 1.0 C4H5-R3T1 2 357.0 5.18 0.0 0.0 1.0 ! C4H5-R1T3 2 357.0 5.18 0.0 0.0 1.0 ! C4H5-R1T2 2 357.0 5.18 0.0 0.0 1.0 ! C4H6-T1 2 357.0 4.72 0.0 0.0 1.000 !C4H6 C4H6-T2 2 357.0 5.18 0.0 0.0 1.0 ! C4H6-D1D3 2 357.0 5.18 0.0 0.0 1.0 C4H6-D1D2 2 357.0 5.18 0.0 0.0 1.0 !we left the old transport data C4H7O-O3D1 2 357.0 5.18 0.0 0.0 1.0 !took from c4h7p-1 C4H7O-O1D3 2 357.0 5.18 0.0 0.0 1.0 !took from c4h7p-1 C4H7O2-OO3D1 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl !from C4H9O2-P1 C4H7O2-OO1D3 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl !from C4H9O2-P1 C4H8O2-HP3D1 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl !from C4H9O2-P1 C4H8O2-HP1D3 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl !from C4H9O2-P1 C4H7O2-R1HP1D3 2 502.0 5.36 1.8 0.0 1.0 !taken from I-C4H6OH C4H7O2-R1HP2D3 2 502.0 5.36 1.8 0.0 1.0 !taken from I-C4H6OH C4H6O3-A3HP4 2 476.0 5.778 2.6 0.0 1.0 ! WJP !llnl C4H8O3-Al1HP2 C4H6O3-Al1HP2D3 2 476.0 5.778 2.6 0.0 1.0 ! WJP !llnl C4H8O3-Al1HP2 C4H7O4-OO1HP2D3 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H7O4-OO2HP1D3 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H6O-E12D3 2 496.0 5.200 0.0 0.0 1.0 ! WJP !llnlC4H8O-E12 C4H7-R1D3 2 357.0 5.18 0.0 0.0 1.0 C4H7-R3D1 2 357.0 5.18 0.0 0.0 1.0 C4H7-R2D2 2 357.0 5.18 0.0 0.0 1.0 C4H8-D1 2 357.0 5.18 0.0 0.0 1.0 T-C4H8-D2 2 357.0 5.18 0.0 0.0 1.0 C4H8O3-Al1HP2 2 476.0 5.778 2.6 0.0 1.0 ! WJP !llnl C4H8O3-Al1HP3 2 476.0 5.778 2.6 0.0 1.0 ! WJP !llnl C4H8O3-Al1HP4 2 476.0 5.778 2.6 0.0 1.0 ! WJP !llnl C4H8O3-K2HP1 2 476.0 5.778 2.6 0.0 1.0 ! WJP !llnl C4H8O3-K2HP3 2 476.0 5.778 2.6 0.0 1.0 ! WJP !llnl C4H8O3-K3HP1 2 476.0 5.778 2.6 0.0 1.0 ! WJP !llnl C4H8O-E12 2 496.0 5.200 0.0 0.0 1.0 ! WJP !llnl C4H8O-E13 2 496.0 5.200 0.0 0.0 1.0 ! WJP !llnl C4H8O-E14 2 496.0 5.200 0.0 0.0 1.0 ! WJP !llnl C4H8O-E23 2 496.0 5.200 0.0 0.0 1.0 ! WJP !llnl C4H9-R1 2 357.0 5.18 0.0 0.0 1.0 C4H9-R2 2 357.0 5.18 0.0 0.0 1.0 C4H9O-O1 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O-O2 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O2-R2HP1 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O2-R3HP1 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O2-R1HP4 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O2-R1HP2 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O2-R2HP3 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O2-R1HP3 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O2-OO1 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O2-OO2 2 496.0 5.20 0.0 0.0 1.0 ! WJP C4H904-OO2HP1 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H904-OO3HP1 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H904-OO4HP1 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O4-OO1HP2 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O4-OO2HP3 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C4H9O4-OO1HP3 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl C5H2-R1R3D1-D2T4 1 357.0 5.18 0.0 0.0 1.0 C5H3-R3D1-D2T4 1 357.0 5.18 0.0 0.0 1.0 !C5H8-13 2 396.8 5.46 0.0 0.0 1.0 C5H8-D1D3 2 396.8 5.46 0.0 0.0 1.0 C5H8-D1D4 2 396.8 5.46 0.0 0.0 1.0 C5H9 2 396.8 5.46 0.0 0.0 1.0 C6H-R1T1T3T5 1 357.0 5.18 0.0 0.0 1.0 C6H10-D1D5 2 412.0 5.35 0.0 0.0 1.0 C6H2-T1T3T5 1 357.0 5.18 0.0 0.0 1.0 C6H3-R1T1D3-D5 2 412.0 5.35 0.0 0.0 1.0 C6H4-D3T1T5 2 412.0 5.35 0.0 0.0 1.0 C6H6-D1D3T5 2 412.0 5.35 0.0 0.0 1.0 C6H8-D1T5 2 412.0 5.35 0.0 0.0 1.0 C6H9-R1D1D5 2 412.0 5.35 0.0 0.0 1.0 C6H9-R2D1D5 2 412.0 5.35 0.0 0.0 1.0 C4H8O-E13 2 447.3 5.07 1.7 0.0 1.0 C-C6H7-R1D1D3D5 2 412.0 5.35 0.0 0.0 1.0 CH 1 80.0 2.75 0.0 0.0 0.0 CH2-1 1 144.0 3.80 0.0 0.0 0.0 CH2-3 1 144.0 3.80 0.0 0.0 0.0 C3H5O-R1Al3 2 425.0 4.82 0.0 0.0 1.0 C2H3O-R1OH2D1 2 224.7 4.162 0.0 0.0 1.0 ! Aramco 2.0 C2H4O-OH1D1 2 436.0 3.97 0.0 0.0 2.0 C4H7O-R1K3 2 441.0 5.04 0.0 0.0 0.0 C2H5O-R1OH2 2 225.0 4.16 0.0 0.0 1.0 C2H3O-R1Al2 2 436.0 3.97 0.0 0.0 2.0 C2H2O-K1D1 2 436.0 3.97 0.0 0.0 2.0 CH2O 2 498.0 3.59 0.0 0.0 2.0 CH2OH 2 417.0 3.69 1.7 0.0 2.0 CH3 1 144.0 3.8 0.0 0.0 0.0 C3H4O-K1D1 2 443.0 4.12 0.0 0.0 1.0 CH3CHCOCH3 2 441.0 5.04 0.0 0.0 0.0 C2H4O-Al1 2 436.0 3.97 0.0 0.0 2.0 C2H5O-R1OH1 2 225.0 4.16 0.0 0.0 1.0 C2H3O-R1K1 2 436.0 3.97 0.0 0.0 2.0 C2H3O2-K1O1 2 436.0 3.97 0.0 0.0 2.0 C2H3O3-OO1K1 2 436.0 3.97 0.0 0.0 2.0 C2H4O3-K1HP1 2 436.0 3.97 0.0 0.0 2.0 C3H5O-R1K2 2 436.0 4.86 0.0 0.0 1.0 C2H5O3-OO1E1 2 395.0 4.037 1.3 0.0 1.0 C3H6O-K2 2 267.0 4.98 0.0 0.0 1.0 CH3O 2 417.0 3.69 1.7 0.0 2.0 CH3O2 2 482.0 3.63 0.0 0.0 1.0 CH3O2H 2 482.0 3.63 0.0 0.0 1.0 CH3OH 2 482.0 3.63 0.0 0.0 1.0 CH4 2 141.0 3.75 0.0 2.6 13.0 CN 1 75.0 3.856 0.0 0.0 1.0 ! OIS CO 1 98.1 3.65 0.0 1.95 1.8 CO2 1 244.0 3.76 0.0 2.65 2.1 CyC5H5-R1D2D4 1 357.0 5.18 0.0 0.0 1.0 !C5H5 CyC5H6-D1D3 1 357.0 5.18 0.0 0.0 1.0 !C5H6 CYC6H4-D1D3T5 2 412.0 5.35 0.0 0.0 1.0 !c-c6h4 H 0 145.0 2.05 0.0 0.0 0.0 H2 1 38.0 2.92 0.0 0.79 280.0 C4H2O-K1D1-D3 2 225.0 4.16 0.0 0.0 1.0 H2CN 1 569.0 3.63 0.0 0.0 1.0 ! os/jm H2O 2 572.0 2.6 1.84 0.0 4.0 H2O2 2 107.0 3.46 0.0 0.0 3.8 HCCO 2 150.0 2.5 0.0 0.0 1.0 HCN 1 569.0 3.63 0.0 0.0 1.0 ! OIS HCNN 2 150.0 2.50 0.0 0.0 1.0 ! * HCNO 2 232.4 3.828 0.0 0.0 1.0 ! JAM HCO 2 498.0 3.59 0.0 0.0 0.0 HNCO 2 232.4 3.828 0.0 0.0 1.0 ! OIS HNO 2 116.7 3.492 0.0 0.0 1.0 ! * HO2 2 107.0 3.46 0.0 0.0 1.0 HO2CHO 2 498.0 3.59 0.0 0.0 2.0 C2H4O3-OO1OH2 2 510.5 4.762 2.2 0.0 1.5 ! hoc2h4oh_Curran_dmc_2c_tran.txt HOCH2O 2 471.0 4.41 0.0 0.0 1.5 HOCHO 2 436.0 3.97 0.0 0.0 2.0 HOCN 2 232.4 3.828 0.0 0.0 1.0 ! JAM I-A-C5H10 2 412.0 5.35 0.0 0.0 1.0 C5H8-D1D3Me2 2 473.8 5.849 1.71 10.41 1.0 !calc (SmS 09), same as mb C5H8-D1-D2Me3 2 473.8 5.849 1.71 10.41 1.0 !calc (SmS 09), same as mb I-A-C5H9P 2 473.8 5.849 1.71 10.41 1.0 !calc (SmS 09), same as mb I-A-C5H9S 2 473.8 5.849 1.71 10.41 1.0 !calc (SmS 09), same as mb C4H6O-Al1D2Me2 2 436.0 5.35 0.0 0.0 1.0 C4H5O-R1K1D2Me2 2 436.0 5.35 0.0 0.0 1.0 C3H7-R2 2 267.0 4.98 0.0 0.0 1.0 C4H8O-R1K1Me2 2 436.0 5.35 0.0 0.0 1.0 C3H7O-O2 2 460.0 5.04 1.7 0.0 1.0 C3H7O2-OO2 2 460.0 5.04 1.7 0.0 1.0 C3H8O-HP2 2 460.0 5.04 1.7 0.0 1.0 C4H10-Me2 2 336.0 5.21 0.1 0.0 1.0 C4H3-R2D1T3 2 357.0 5.18 0.0 0.0 1.0 C4H5-R2D1D3 2 357.0 5.18 0.0 0.0 1.0 C4H7O-R1OH3MD2 2 502.0 5.36 1.8 0.0 1.0 C4H7-R1D2Me2 2 357.0 5.18 0.0 0.0 1.0 C4H7-R1D1Me2 2 357.0 5.18 0.0 0.0 1.0 C5H7O-R1K1D3Me3 2 476.0 5.77 2.6 0.0 1.0 C4H7O-O1D2Me2 2 496.0 5.20 0.0 0.0 1.0 C4H8O-OH1D2Me2 2 502.0 5.36 1.8 0.0 1.0 C4H8-D1Me2 2 357.0 5.18 0.0 0.0 1.0 C4H8O-E12Me2 2 436.0 5.35 0.0 0.0 1.0 C4H9O2-R1HP3Me2 2 502.2 5.35 1.8 0.0 1.0 C4H9O2-R2HP1Me2 2 502.2 5.35 1.8 0.0 1.0 C4H9O-R2OH1Me2 2 496.0 5.20 0.0 0.0 1.0 C4H9-R1Me2 2 357.0 5.18 0.0 0.0 1.0 C4H9O-O1Me2 2 496.0 5.2 0.0 0.0 1.0 C4H9O2-OO1Me2 2 436.0 5.35 0.0 0.0 1.0 C4H10O2-HP1Me2 2 436.0 5.35 0.0 0.0 1.0 C6H5-R3T1T5 2 412.0 5.35 0.0 0.0 1.0 C6H7-R3D1D3D5 2 412.0 5.35 0.0 0.0 1.0 C4H9O3-OO2OH1Me2 2 496.0 5.20 0.0 0.0 1.0 N 0 71.4 3.298 0.0 0.0 0.0 ! * N2 1 97.5 3.62 0.0 1.76 4.0 N2O 1 232.4 3.828 0.0 0.0 1.0 ! * C3H7-R1 2 267.0 4.98 0.0 0.0 1.0 C5H8O-K1D1 2 412.3 5.349 0.0 0.0 1.0 N-C3H7COC2H3 2 413.29 6.19 0.0 0.0 1.0 N-C3H7COC2H5 2 537.0 5.64 0.0 0.0 0.0 N-C3H7COC3H6 2 442.1 6.63 0.0 0.0 1.0 C5H9O-R1K2 2 469.0 5.63 2.8 0.0 1.0 N-C3H7COCH3 2 477.0 5.74 2.5 0.0 1.0 C3H7O-O1 2 481.5 4.997 1.7 0.0 1.0 C3H7O2-OO1 2 481.5 4.997 1.7 0.0 1.0 C3H8O-HP1 2 481.5 4.997 1.7 0.0 1.0 C4H3-R1D1T3 2 357.0 5.18 0.0 0.0 1.0 C4H5-R1D1D3 2 357.0 5.18 0.0 0.0 1.0 N-C4H9COC2H3 2 440.23 6.60 0.0 0.0 1.0 N-C4H9COC3H6 2 467.21 7.03 0.0 0.0 1.0 C6H11O-R1K2 2 503.7 6.02 2.0 0.0 1.0 N-C4H9COCH3 2 537.0 5.64 0.0 0.0 0.0 N-C5H11COC3H6 2 490.89 7.44 0.0 0.0 1.0 N-C5H11COCH2 2 442.1 6.63 0.0 0.0 1.0 N-C6H13CO 2 442.1 6.63 0.0 0.0 1.0 N-C6H13COC2H4 2 490.89 7.44 0.0 0.0 1.0 C6H5-R1T2T4 2 412.0 5.35 0.0 0.0 1.0 C6H7-R1D1D3D5 2 412.0 5.35 0.0 0.0 1.0 NCO 1 232.4 3.828 0.0 0.0 1.0 ! OIS NH 1 80.0 2.65 0.0 0.0 4.0 NH2 2 80.0 2.65 0.0 2.26 4.0 NH3 2 481.0 2.92 1.47 0.0 10.0 NNH 2 71.4 3.798 0.0 0.0 1.0 ! * NO 1 97.53 3.621 0.0 1.76 4.0 NO2 2 200.0 3.5 0.0 0.0 1.0 ! * O 0 80.0 2.75 0.0 0.0 0.0 O2 1 107.0 3.46 0.0 1.6 3.8 O2CHO 2 498.0 3.59 0.0 0.0 2.0 OA1 2 450.0 5.5 0.0 0.0 1.0 !C6H5O OA1CH3-O 2 450.0 5.5 0.0 0.0 1.0 ! taken from A1CH2OH OA1CH3-M 2 450.0 5.5 0.0 0.0 1.0 ! taken from A1CH2OH OCHO 2 498.0 3.59 0.0 0.0 2.0 CyC5H4O-K1D2D4 2 450.0 5.5 0.0 0.0 1.0 !C5H4O CyC5H5O-O1D1D3 2 450.0 5.5 0.0 0.0 1.0 !C5H5O OH 1 80.0 2.75 0.0 0.0 0.0 OHA1 2 450.0 5.5 0.0 0.0 1.0 !C6H5OH OHA1CH3-O 2 450.0 5.5 0.0 0.0 1.0 ! taken from A1CH2OH OHA1CH3-M 2 450.0 5.5 0.0 0.0 1.0 ! taken from A1CH2OH CyC5H5O-OH1D2D4 2 450.0 5.5 0.0 0.0 1.0 !C5H4OH C3H7O-R2OH2 2 459.5 5.03 1.7 0.0 1.0 C4H9O2-R1HP2Me2 2 502.2 5.35 1.8 0.0 1.0 C4H9-R2Me2 2 357.0 5.18 0.0 0.0 1.0 C4H9O-O2Me2 2 496.0 5.20 0.0 0.0 1.0 C4H9O2-OO12Me2 2 476.0 5.78 2.6 0.0 1.0 C4H10O2-HP2Me2 2 476.0 5.78 2.6 0.0 1.0 TOLA2 2 835.0 7.24 0.0 0.0 1.0 A1C2H- 2 536.0 5.71 0.0 0.0 1.0 A1C2H* 2 536.0 5.71 0.0 0.0 1.0 A2R5C2H- 2 835.0 7.24 0.0 0.0 1.0 !A2R5C2H* A3- 2 835.0 7.24 0.0 0.0 1.0 A3CH3 2 835.0 7.24 0.0 0.0 1.0 A3CH3- 2 835.0 7.24 0.0 0.0 1.0 P2 2 835.0 7.24 0.0 0.0 1.0 P2- 2 835.0 7.24 0.0 0.0 1.0 P2C2H2-U 2 835.0 7.24 0.0 0.0 1.0 P2CH3 2 835.0 7.24 0.0 0.0 1.0 P2CH3- 2 835.0 7.24 0.0 0.0 1.0 P2CH3C2H2U 2 835.0 7.24 0.0 0.0 1.0 AR 0 136.0 3.33 0.0 0.0 0.0 !----------------------------------------------------------------- !n-propanol path taken from Experimentaland Detailed kinetic Modeling Study of the Oxidation of 1-Propanol in a Pressurized Jet-Stirred Reactor(JSR) and a Combustion Bomb-by B. Galmiche, P.Dagaut .etc(2011) !------------------------------------------------------------------------------ N-C3H7OH 2 503.072 5.339 1.67 8.88 1.0 ! c4h9oh CC3H6OH 2 482.146 5.008 1.66 6.74 1.0 !calculated in this study (same as propanol) BC3H6OH 2 391.0 4.455 0.0 0.0 1.0 !=C3H6O AC3H6OH 2 482.146 5.008 1.66 6.74 1.0 !calculated in this study (same as propanol) C3H5OHZ 2 482.146 5.008 1.66 6.74 1.0 !same as propanol C3H6O-OH1D2 2 482.146 5.008 1.66 6.74 1.0 !same as propanol !------------------------------------------------------------------------- !low temp propane !------------------------------------------------------------------------- C3H7O2-R1HP1 2 482.146 5.008 1.66 6.74 1.0 !calculated in this study (same as propanol C3H7O2-R1HP3 2 482.146 5.008 1.66 6.74 1.0 !calculated in this study (same as propanol C3H7O2-R1HP2 2 482.146 5.008 1.66 6.74 1.0 !calculated in this study (same as propanol C3H7O4-OO1HP3 2 482.146 5.008 1.66 6.74 1.0 !calculated in this study (same as propanol C3H7O4-OO2HP1 2 482.146 5.008 1.66 6.74 1.0 !calculated in this study (same as propanol C3H7O4-OO1HP2 2 482.146 5.008 1.66 6.74 1.0 !calculated in this study (same as propanol C3H6O2-HP1D2 2 482.146 5.008 1.66 6.74 1.0 !same as propanol C3H6O3-Al1HP3 2 482.146 5.008 1.66 6.74 1.0 !calculated in this study (same as propanol CH3COCH2OOH 2 482.146 5.008 1.66 6.74 1.0 !calculated in this study (same as propanol C3H6O-E12 2 459.5 5.03 1.7 0.0 1.0 ! taken from C3H7O-R2OH2 C3H6O-E13 2 459.5 5.03 1.7 0.0 1.0 ! taken from C3H7O-R2OH2 C2H4O2-HP1D1 2 357.0 5.176 0.0 0.0 1.0 !C2H3CHO C3H6O3-K2HP1 2 482.146 5.008 1.66 6.74 1.0 !same as propanol C3H7O4-R1HP2HP3 2 482.146 5.008 1.66 6.74 1.0 !same as propanol C3H7O4-R2HP1HP3 2 482.146 5.008 1.66 6.74 1.0 !same as propanol !------------------------------------------------------------------------- !DME !------------------------------------------------------------------------- C2H6O-E1 2 395.0 4.037 1.3 0.0 1.0 ! sve,rpd taken from Curran mechanism C2H5O-R1E1 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 CH3OCH2OO 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 C2H5O3-R1E1HP2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 CH3OCH2OOH 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 C2H4O4-Al1E1HP2 2 395.0 4.037 1.3 0.0 1.0 ! ch3och3 !--------------------------------------------------------------------------- C4H6O-E13MD2 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl !from C4H8O-E12 C4H7O2-R1HP3MD2 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl !from C4H9O2-R2HP1 C4H6O3-Al1HP3MD2 2 476.0 5.778 2.6 0.0 1.0 ! WJP !llnl !from C4H8O3-Al1HP2 C4H7O2-OO1D2Me2 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl !from C4H9O2-P1 C4H8O2-HP1D2Me2 2 496.0 5.20 0.0 0.0 1.0 ! WJP !from C4H10O2-HP1 C4H7O4-OO1HP3MD2 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl !from C4H9O4-HP1P2 C4H8O3-Al1HP2Me2 2 476.0 5.778 2.6 0.0 1.0 ! WJP !llnl !from C4H8O3-Al1HP2 C4H9O4-OO2HP1Me2 2 496.0 5.20 0.0 0.0 1.0 ! WJP !llnl !from C4H9O4-HP1P2 !iso-dodecane C11H22-M2246D3 2 534.9 7.28 0.0 0.0 1.0 !extrapolation->ic11h24= ic8h18+(ic8h18-ic5h12) C11H22-M2246D4 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H22-M2246D5 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H22-M2246D6 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H22-M2266D3 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H22-M2266D4 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H23-M2246R3 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H23-M2246R4 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H23-M2246R5 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H23-M2246R6 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H23-M2246R7 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H23-M2246RE 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C11H23-M2266R4 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 C12H24-M22466D3 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 C12H25-M22466R1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 C12H25-M22466R3 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 C12H25-M22466R4 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 C12H25-M22466RE 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 C12H25O-M22466O1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 C12H25O-M22466O3 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 C12H25O-M22466O4 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 C12H25O-M22466OE 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 C12H26-M22466 2 581.0 7.62 0.0 0.0 1.0 !extrapolation-> ic8h18+(ic8h18-ic4h10) C7H13-M22D3R5 2 412.0 5.35 0.0 0.0 0.1 !copy T-D-C7H13 C7H13-M24D3R5 2 412.0 5.35 0.0 0.0 0.1 !copy T-D-C7H13 C8H15-M224D3R5 2 458.5 6.414 0.0 0.0 1.0 !copy ic8h18 wjp C8H16O-M224K5 2 458.5 6.414 0.0 0.0 1.0 !copy ic8h18 wjp D-C8H16 2 412.0 5.35 0.0 0.0 1.0 E-C8H17 2 412.0 5.35 0.0 0.0 1.0 I-A-C7H14 2 412.0 5.35 0.0 0.0 1.0 I-B-C6H12 2 412.0 5.35 0.0 0.0 1.0 I-B-C7H13 2 412.0 5.35 0.0 0.0 1.0 IC11H21-46D3R5 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 IC11H21-46D4R3 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 IC11H21-46D5R4 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 IC11H21-46D6R5 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 IC11H21-66D3R5 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 IC11H21-66D4R3 2 534.9 7.28 0.0 0.0 1.0 !copy iC11H24 IC12H23-46D3R5 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O3-HP1K1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O3-HP1K3 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O3-HP1KE 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O3-HP3K1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O3-HPEK1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O-E11 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O-E13 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O-E14 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O-E15 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O-E1E 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O-E34 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O-E35 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24O-E3E 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HP1R1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HP1R3 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HP1R4 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HP1R5 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HP1RE 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HP3R1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HP3R5 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HP3RE 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HP4R1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HP4R3 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HPER1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H24OOH-HPER3 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O2H-HP1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O2H-HP3 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O2H-HP4 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O2H-HPE 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O2-P1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O2-P3 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O2-P4 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O2-PE 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O4-HP1P1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O4-HP1P3 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O4-HP1PE 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O4-HP3P1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 IC12H25O4-HPEP1 2 581.0 7.62 0.0 0.0 1.0 !copy C12H26-m22466 I-C3H6CO 2 436.0 5.35 0.0 0.0 1.0 I-C-C6H11 2 412.0 5.35 0.0 0.0 1.0 I-C-C6H12 2 412.0 5.35 0.0 0.0 1.0 I-D-C6H11 2 412.0 5.35 0.0 0.0 1.0 I-D-C6H12 2 412.0 5.35 0.0 0.0 1.0 C4H8O-Al1 2 464.0 5.01 2.6 0.0 1.0 NEOC5H11 1 357.0 5.18 0.0 0.0 1.0 T-C3H6CHO 2 436.0 5.35 0.0 0.0 1.0 T-C4H8CHO 2 476.0 5.78 2.6 0.0 1.0 T-C4H9CHO 2 476.0 5.78 2.6 0.0 1.0 T-C4H9CO 2 476.0 5.78 2.6 0.0 1.0 T-C6H12CHO 2 561.0 6.32 1.7 0.0 1.0 T-C-C7H14 2 412.0 5.35 0.0 0.0 1.0 T-D-C7H14 2 412.0 5.35 0.0 0.0 1.0 T-D-C7H15 2 412.0 5.35 0.0 0.0 1.0 !iso-octane A-A-I-C8H16O 2 412.0 5.35 0.0 0.0 1.0 A-C8H17 2 412.0 5.35 0.0 0.0 1.0 A-C8H17O 2 412.0 5.35 0.0 0.0 1.0 A-C8H17O2 2 412.0 5.35 0.0 0.0 1.0 A-C8H17O2H 2 412.0 5.35 0.0 0.0 1.0 A-C-I-C8H16O 2 412.0 5.35 0.0 0.0 1.0 A-D-I-C8H16O 2 412.0 5.35 0.0 0.0 1.0 A-E-I-C8H16O 2 412.0 5.35 0.0 0.0 1.0 A-O-I-OCTOOH-A 2 412.0 5.35 0.0 0.0 1.0 A-O-I-OCTOOH-C 2 412.0 5.35 0.0 0.0 1.0 A-O-I-OCTOOH-D 2 412.0 5.35 0.0 0.0 1.0 A-O-I-OCTOOH-E 2 412.0 5.35 0.0 0.0 1.0 A-OOH-I-OCT-A 2 412.0 5.35 0.0 0.0 1.0 A-OOH-I-OCT-C 2 412.0 5.35 0.0 0.0 1.0 A-OOH-I-OCT-D 2 412.0 5.35 0.0 0.0 1.0 A-OOH-I-OCT-E 2 412.0 5.35 0.0 0.0 1.0 A-OOH-I-OCTO2-A 2 412.0 5.35 0.0 0.0 1.0 A-OOH-I-OCTO2-C 2 412.0 5.35 0.0 0.0 1.0 A-OOH-I-OCTO2-D 2 412.0 5.35 0.0 0.0 1.0 A-OOH-I-OCTO2-E 2 412.0 5.35 0.0 0.0 1.0 BC6H12CHO-D 2 581.0 6.51 2.0 0.0 1.0 C4H7 2 357.0 5.18 0.0 0.0 1.0 C4H7O 2 496.0 5.20 0.0 0.0 1.0 C-C8H15 2 486.0 6.44 0.3 0.0 1.0 C-C8H16 2 412.0 5.35 0.0 0.0 1.0 C-C8H17 2 412.0 5.35 0.0 0.0 1.0 C-C8H17O 2 412.0 5.35 0.0 0.0 1.0 C-C8H17O2 2 412.0 5.35 0.0 0.0 1.0 C-C8H17O2H 2 412.0 5.35 0.0 0.0 1.0 C-D-I-C8H16O 2 412.0 5.35 0.0 0.0 1.0 C-E-I-C8H16O 2 412.0 5.35 0.0 0.0 1.0 C3H5O-R2OH1D2 2 482.0 5.00 1.7 0.0 1.0 CH3CHCHO 2 429.0 4.96 2.9 0.0 1.0 CH3CHOCHO 2 427.0 5.11 2.0 0.0 1.0 C-O-I-OCTOOH-A 2 412.0 5.35 0.0 0.0 1.0 C-O-I-OCTOOH-D 2 412.0 5.35 0.0 0.0 1.0 C-O-I-OCTOOH-E 2 412.0 5.35 0.0 0.0 1.0 C-OOH-I-OCT-A 2 412.0 5.35 0.0 0.0 1.0 C-OOH-I-OCT-D 2 412.0 5.35 0.0 0.0 1.0 C-OOH-I-OCT-E 2 412.0 5.35 0.0 0.0 1.0 C-OOH-I-OCTO2-A 2 412.0 5.35 0.0 0.0 1.0 C-OOH-I-OCTO2-D 2 412.0 5.35 0.0 0.0 1.0 C-OOH-I-OCTO2-E 2 412.0 5.35 0.0 0.0 1.0 DC6H12CHO-B 2 581.0 6.50 2.0 0.0 1.0 DC6H12CHO-D 2 581.0 6.51 2.0 0.0 1.0 D-C8H15 2 486.0 6.44 0.3 0.0 1.0 D-C8H17 2 412.0 5.35 0.0 0.0 1.0 D-C8H17O 2 412.0 5.35 0.0 0.0 1.0 D-C8H17O2 2 412.0 5.35 0.0 0.0 1.0 D-C8H17O2H 2 412.0 5.35 0.0 0.0 1.0 D-E-I-C8H16O 2 412.0 5.35 0.0 0.0 1.0 D-OOH-I-OCT-A 2 412.0 5.35 0.0 0.0 1.0 D-OOH-I-OCT-C 2 412.0 5.35 0.0 0.0 1.0 D-OOH-I-OCT-E 2 412.0 5.35 0.0 0.0 1.0 D-OOH-I-OCTO2-A 2 412.0 5.35 0.0 0.0 1.0 D-OOH-I-OCTO2-C 2 412.0 5.35 0.0 0.0 1.0 D-OOH-I-OCTO2-E 2 412.0 5.35 0.0 0.0 1.0 E-C8H17O 2 412.0 5.35 0.0 0.0 1.0 E-C8H17O2 2 412.0 5.35 0.0 0.0 1.0 E-C8H17O2H 2 412.0 5.35 0.0 0.0 1.0 E-E-I-C8H16O 2 412.0 5.35 0.0 0.0 1.0 E-O-I-OCTOOH-A 2 412.0 5.35 0.0 0.0 1.0 E-O-I-OCTOOH-C 2 412.0 5.35 0.0 0.0 1.0 E-O-I-OCTOOH-D 2 412.0 5.35 0.0 0.0 1.0 E-O-I-OCTOOH-E 2 412.0 5.35 0.0 0.0 1.0 E-OOH-I-OCT-A 2 412.0 5.35 0.0 0.0 1.0 E-OOH-I-OCT-C 2 412.0 5.35 0.0 0.0 1.0 E-OOH-I-OCT-D 2 412.0 5.35 0.0 0.0 1.0 E-OOH-I-OCT-E 2 412.0 5.35 0.0 0.0 1.0 E-OOH-I-OCTO2-A 2 412.0 5.35 0.0 0.0 1.0 E-OOH-I-OCTO2-C 2 412.0 5.35 0.0 0.0 1.0 E-OOH-I-OCTO2-D 2 412.0 5.35 0.0 0.0 1.0 E-OOH-I-OCTO2-E 2 412.0 5.35 0.0 0.0 1.0 I-A-C5H11 2 412.0 5.35 0.0 0.0 1.0 I-A-C7H13 2 412.0 5.35 0.0 0.0 1.0 I-A-C7H15 2 412.0 5.35 0.0 0.0 1.0 I-B-C5H10 2 412.0 5.35 0.0 0.0 1.0 I-B-C5H11 2 412.0 5.35 0.0 0.0 1.0 I-B-C6H11 2 412.0 5.35 0.0 0.0 1.0 I-B-C6H13 2 412.0 5.35 0.0 0.0 1.0 I-B-C7H14 2 412.0 5.35 0.0 0.0 1.0 I-B-C7H15 2 412.0 5.35 0.0 0.0 1.0 I-C3H6CHO 2 436.0 5.35 0.0 0.0 1.0 I-C3H7CO 2 436.0 5.35 0.0 0.0 1.0 I-C3H7COC3H6-I 2 561.0 6.31 1.7 0.0 1.0 I-C3H7COC3H6-T 2 561.0 6.32 1.7 0.0 1.0 I-C3H7COC3H7-I 2 561.0 6.32 1.7 0.0 1.0 I-C4H7OOH 2 436.4 5.35 0.0 0.0 1.0 I-C5H9 2 387.0 5.53 0.5 0.0 1.0 I-C6H13CHO-B 2 443.95 6.66 0.0 0.0 1.0 !taken from N-C6H13CHO I-C6H13CHO-D 2 443.95 6.66 0.0 0.0 1.0 !taken from N-C6H13CHOCHO I-C8H18 2 412.0 5.35 0.0 0.0 1.0 I-C-C5H10 2 412.0 5.35 0.0 0.0 1.0 I-C-C5H11 2 412.0 5.35 0.0 0.0 1.0 I-C-C6H13 2 412.0 5.35 0.0 0.0 1.0 I-C-C7H15 2 412.0 5.35 0.0 0.0 1.0 I-D-C5H11 2 412.0 5.35 0.0 0.0 1.0 I-D-C6H13 2 412.0 5.35 0.0 0.0 1.0 I-E-C6H13 2 412.0 5.35 0.0 0.0 1.0 NEOC5H10O 2 451.9 6.04 0.0 0.0 1.0 NEOC5H10OOH 2 357.8 5.55 0.0 0.0 1.0 NEOC5H11O 2 523.2 5.66 1.7 0.0 1.0 NEOC5H11O2 2 357.8 5.55 0.0 0.0 1.0 NEOC5H11O2H 2 357.8 5.55 0.0 0.0 1.0 NEOC5H12 2 358.0 5.55 0.0 0.0 1.0 T-C3H6OCHO 2 436.4 5.35 0.0 0.0 1.0 T-C4H8COC2H5 2 561.0 6.31 1.7 0.0 1.0 T-C4H9COC2H4 2 561.0 6.32 1.7 0.0 1.0 T-C4H9COC2H5 2 561.0 6.01 1.7 0.0 1.0 T-C6H11 2 412.0 5.35 0.0 0.0 1.0 T-C6H12 2 412.0 5.35 0.0 0.0 1.0 T-C-C6H13 2 412.0 5.35 0.0 0.0 1.0 T-C-C7H13 2 412.0 5.35 0.0 0.0 1.0 T-C-C7H15 2 412.0 5.35 0.0 0.0 1.0 T-D-C6H13 2 412.0 5.35 0.0 0.0 1.0 T-D-C7H13 2 412.0 5.35 0.0 0.0 1.0 T-E-C7H15 2 412.0 5.35 0.0 0.0 1.0 NEOC6H13CHO 2 523.2 5.66 1.7 0.0 1.0 !taken from neoc5h11o neo-mechanism !iso-pentane C5H10-D1Me2 2 386.6 5.532 0.5 0.0 1.0 ! wjp TcPc 2-methyl-1-butene, i-a-c5h10 iso-octane specie C5H10-D2Me2 2 391.4 5.55 0.0 0.0 1.0 ! wjp,i-b-c5h10 iso-octane specie C5H10-D1Me3 2 372.1 5.446 0.0 0.0 1.0 ! wjp,TcPc, 3-methyl-1-butene, i-c-c5h10 iso-octane specie C5H10O3-M2HP1K3 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1),ic5ketca in curran C5H10O3-M2HP2K1 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1), ic5ketab in curran C5H10O3-M2HP2K3 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1),ic5ketcb in curran C5H10O3-M2HP2K4 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1),ic5ketdb in curran C5H10O3-M2HP3K4 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1),ic5ketdc in curran C5H10O3-M2HP4K1 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1),ic5ketad in curran C5H10O3-M2HP4K3 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1),ic5ketcd in curran C5H10O-M2E12 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, a-bc5h10o in curran C5H10O-M2E13 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1), a-cc5h10o in curran C5H10O-M2E14 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1), a-dc5h10o in curran C5H10O-M2E23 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1), b-cc5h10o in curran C5H10O-M2E24 2 451.9 6.041 0.0 0.0 1.0 ! wjp,2-methyl-1-butanol (ic5h11oh-1), b-dc5h10o in curran C5H10O-M2E34 2 451.9 6.041 0.0 0.0 1.0 ! wjp,T2-methyl-1-butanol (ic5h11oh-1), c-dc5h10o in curran C5H10OOH-M2HP1R2 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, ac5h10ooh-b in curran C5H10OOH-M2HP1R3 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, ac5h10ooh-c in curran C5H10OOH-M2HP1R4 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, ac5h10ooh-d in curran C5H10OOH-M2HP2R1 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, bc5h10ooh-a in curran C5H10OOH-M2HP2R3 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, bc5h10ooh-c in curran C5H10OOH-M2HP2R4 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, bc5h10ooh-d in curran C5H10OOH-M2HP3R1 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, cc5h10ooh-a in curran C5H10OOH-M2HP3R2 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, cc5h10ooh-b in curran C5H10OOH-M2HP3R4 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, cc5h10ooh-d in curran C5H10OOH-M2HP4R1 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, dc5h10ooh-a in curran C5H10OOH-M2HP4R2 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, dc5h10ooh-b in curran C5H10OOH-M2HP4R3 2 523.2 5.664 1.7 0.0 1.0 ! wjp 1c5h11oh, dc5h10ooh-c in curran C5H11-R1Me2 2 523.2 5.664 1.7 0.0 1.0 ! wjp,ac5h11 in curran C5H11-R2Me2 2 523.2 5.664 1.7 0.0 1.0 ! wjp,bc5h11 in curran C5H11-R2Me3 2 523.2 5.664 1.7 0.0 1.0 ! wjp,cc5h11 in curran C5H11-R1Me3 2 523.2 5.664 1.7 0.0 1.0 ! wjp,dc5h11 in curran C5H11O2H-M2HP1 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1), ac5h11o2h in curran C5H11O2H-M2HP2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1), bc5h11o2h in curran C5H11O2H-M2HP3 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1), cc5h11o2h in curran C5H11O2H-M2HP4 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1), dc5h11o2h in curran C5H11O2-M2P1 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1), ac5h11o2 in curran C5H11O2-M2P2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1), bc5h11o2 in curran C5H11O2-M2P3 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1), cc5h11o2 in curran C5H11O2-M2P4 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1), dc5h11o2 in curran C5H11O4-M2HP1P2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1)taken from curran cc5h11o C5H11O4-M2HP1P4 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1)taken from curran cc5h11o C5H11O4-M2HP3P1 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1)taken from curran cc5h11o C5H11O4-M2HP3P2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1)taken from curran cc5h11o C5H11O4-M2HP3P4 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1)taken from curran cc5h11o C5H11O4-M2HP4P2 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1)taken from curran cc5h11o C5H11O4-M2HP4P3 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1)taken from curran cc5h11o C5H11O-M2O1 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh, ac5h11o in curran C5H11O-M2O2 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh, bc5h11o in curran C5H11O-M2O3 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh, cc5h11o in curran C5H11O-M2O4 2 523.2 5.664 1.7 0.0 1.0 ! wjp, 1c5h11oh, dc5h11o in curran C5H12-Me2 2 382.1 5.548 0.0 0.0 1.0 ! wjp TcPc 2-methyl butane, ic5h12 in curran C5H9-M2D1R3 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 C5H9-R1MD2 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 C5H9-R1D3Me3 2 386.6 5.532 0.5 0.0 1.0 ! wjp, i-c5h9 iso-octane specie C5H9-R1D2Me2 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 C5H9-R1D2Me3 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 C5H9-R1D3Me2 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 C5H9-M3D1R3 2 386.6 5.532 0.5 0.0 1.0 ! wjp, copied from i-c5h9 !MTBE C3H4O2-M2K1K2 2 443.2 4.12 0.0 0.0 1.0 ! nmm taken from C3H4O2-K1M1K2 C3H4O2-M2K2 2 443.2 4.12 0.0 0.0 1.0 ! nmm taken from C3H4O2-K1M1K2 C3H6O-M1K1 2 459.5 5.03 1.7 0.0 1.0 ! taken from C3H7O-R2OH2 C4H7O2-M2E12K1 2 436.4 5.35 0.0 0.0 1.0 !taken from i-c4h7ooh C4H7O-E12D2 2 496.0 5.20 0.0 0.0 1.0 ! taken from c4h7o C4H8O-M2E12D2 2 436.0 5.35 0.0 0.0 1.0 ! taken from I-C4H8O C4H9O4-DM2P1HP2 2 476.0 5.78 2.6 0.0 1.0 ! taken from T-C4H9O2 C4H9O-M2E12R2 2 496.0 5.20 0.0 0.0 1.0 !taken from T-C4H9O of the NeoC5H12 C5H10O2-M2E12E13 2 357.8 5.55 0.0 0.0 1.0 ! taken from neoc5h10ooh C5H10O2-M2E12E33 2 357.8 5.55 0.0 0.0 1.0 ! taken from neoc5h10ooh C5H11O3-DM2E12P1 2 357.8 5.55 0.0 0.0 1.0 !taken from neoc5h11o2 C5H11O3-DM2E12P3 2 357.8 5.55 0.0 0.0 1.0 !taken from neoc5h11o2 C5H11O3-M2E12HP1 2 357.8 5.55 0.0 0.0 1.0 !taken from neoc5h11o2 C5H11O3-MT-HP3R1 2 357.8 5.55 0.0 0.0 1.0 !using value C5H11O3-m2e12hp3 C5H11O3-MT-HP3R3 2 357.8 5.55 0.0 0.0 1.0 !using value C5H11O3-m2e12hp3 C5H11O-DM2E12R1 2 523.2 5.66 1.7 0.0 1.0 !taken from neoc5h11o C5H11O-DM2E12R3 2 523.2 5.66 1.7 0.0 1.0 !taken from neoc5h11o C5H12O-MTBE 2 358.0 5.55 0.0 0.0 1.0 !taken from NeoC5H12 DM2E1K1HP3 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1)taken from curran cc5h11o2 M2E12HP1P3 2 357.8 5.55 0.0 0.0 1.0 ! taken from m2e12hp1p3 M2E12HP3P1 2 357.8 5.55 0.0 0.0 1.0 ! taken from neoc5h11o2 M2E12HP3P3 2 357.8 5.55 0.0 0.0 1.0 ! taken from m2e12hp1p3 M2E12K3HP1 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1)taken from M2E2K1HP3 M2E12K3HP3 2 451.9 6.041 0.0 0.0 1.0 ! wjp, 2-methyl-1-butanol (ic5h11oh-1)taken from M2E2K1HP3 !xylene A1CHO- 2 450.0 5.5 0.0 0.0 1.0 !taken from A1CHO A1M1CH2O 2 536.0 5.71 0.0 0.0 1.0 ! taken from A1C2H BASE A1M1CH2OH 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE A1M1CH2OOH 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE A1M1OH3- 2 450.0 5.5 0.0 0.0 1.0 !taken from OC7H7 A1M1OHCH2O 2 536.0 5.71 0.0 0.0 1.0 ! taken from A1C2H BASE A1M1OHCH2OO 2 536.0 5.71 0.0 0.0 1.0 ! taken from A1C2H BASE OHA1CH3-R 2 450.0 5.5 0.0 0.0 1.0 ! taken from A1CH2OH C7H8O-A1M1OH3 2 450.0 5.5 0.0 0.0 1.0 ! taken from A1CH2OH C8H10-A1M1M2 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H10-A1M1M3 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H10-A1M1M4 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H10O-A1M1M3OH 2 536.0 5.71 0.0 0.0 1.0 ! taken from A1C2H BASE C8H6O2-A1M1OCHO 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H7O2-A1M1OHCO 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H7O-A1M1CHO- 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H7O-A1M1CO 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H8O-A1m1CHO 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H8O-A1M1OHCHO 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H9-A1M1M3- 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H9-A1M1M3R5 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C8H9O-A1M1CHOH 2 536.0 5.71 0.0 0.0 1.0 ! taken from A1C2H BASE C8H9O-A1m1m3O 2 536.0 5.71 0.0 0.0 1.0 ! taken from A1C2H BASE C8H9O-A1M1M3OH 2 536.0 5.71 0.0 0.0 1.0 ! taken from A1C2H BASE C9H11-A1M1C2H4 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE C9H12-A1M1C2H5 2 536.0 5.71 0.0 0.0 1.0 !taken from N-A1C2H2 BASE !nheptane C5H10-D1 1 386.2 5.49 0.4 0.0 1.0 C5H10-D2 2 396.8 5.46 0.0 0.0 1.0 C5H11-R1 2 523.2 5.66 1.7 0.0 1.0 C5H11-R2 2 523.2 5.66 1.7 0.0 1.0 C5H11-R3 2 523.2 5.66 1.7 0.0 1.0 C6H11 2 423.2 5.83 0.4 0.0 1.0 C6H12-D1 2 423.2 5.83 0.4 0.0 1.0 C6H12-D2 2 429.6 5.83 0.0 0.0 1.0 C6H12-D3 2 431.5 5.86 0.0 0.0 1.0 C6H13-R1 2 427.4 5.95 0.0 0.0 1.0 C6H13-R2 2 427.4 5.95 0.0 0.0 1.0 C6H13-R3 2 427.4 5.95 0.0 0.0 1.0 C7H13 2 457.8 6.17 0.3 0.0 1.0 C7H14-D1 2 457.8 6.173 0.3 0.0 1.0 C7H14-D2 2 457.8 6.173 0.3 0.0 1.0 C7H14-D3 2 457.8 6.173 0.3 0.0 1.0 C7H14O3-A1HP2 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A1HP3 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A1HP4 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A1HP5 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A2HP1 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A2HP3 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A2HP4 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A2HP5 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A2HP6 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP1 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP2 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP4 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP5 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP6 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A3HP7 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A4HP1 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A4HP2 2 412.0 5.35 0.0 0.0 1.0 C7H14O3-A4HP3 2 412.0 5.35 0.0 0.0 1.0 C7H14O-E12 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E13 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E14 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E15 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E23 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E24 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E25 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E26 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E34 1 252.0 4.76 0.0 0.0 1.0 C7H14O-E35 1 252.0 4.76 0.0 0.0 1.0 C7H15O2-HP1R2 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP1R3 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP1R4 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP1R5 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP2R1 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP2R3 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP2R4 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP2R5 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP2R6 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R1 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R2 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R4 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R5 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R6 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP3R7 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP4R1 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP4R2 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-HP4R3 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-P1 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-P2 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-P3 2 412.0 5.35 0.0 0.0 1.0 C7H15O2-P4 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP1P2 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP1P3 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP1P4 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP1P5 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP2P1 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP2P3 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP2P4 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP2P5 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP2P6 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P1 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P2 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P4 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P5 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P6 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP3P7 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP4P1 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP4P2 2 412.0 5.35 0.0 0.0 1.0 C7H15O4-HP4P3 2 412.0 5.35 0.0 0.0 1.0 C7H15O-O1 1 252.0 4.76 0.0 0.0 1.0 C7H15O-O2 1 252.0 4.76 0.0 0.0 1.0 C7H15O-O3 1 252.0 4.76 0.0 0.0 1.0 C7H15O-O4 1 252.0 4.76 0.0 0.0 1.0 C7H15-R1 2 459.6 6.253 0.0 0.0 1.0 C7H15-R2 2 459.6 6.253 0.0 0.0 1.0 C7H15-R3 2 459.6 6.253 0.0 0.0 1.0 C7H15-R4 2 459.6 6.253 0.0 0.0 1.0 C7H16O2-HP1 1 252.0 4.76 0.0 0.0 1.0 C7H16O2-HP2 1 252.0 4.76 0.0 0.0 1.0 C7H16O2-HP3 1 252.0 4.76 0.0 0.0 1.0 C7H16O2-HP4 1 252.0 4.76 0.0 0.0 1.0 C4H7O-R1K1 2 464.0 5.01 2.6 0.0 1.0 C6H11O-R1K3 2 534.0 5.62 0.0 0.0 0.0 C5H10O-Al1 2 476.0 5.778 2.6 0.0 1.0 C5H9O-R1K1 2 476.0 5.778 2.6 0.0 1.0 C6H12O-Al1 2 499.0 6.01 2.0 0.0 1.0 C6H11O-R1K1 2 498.6 6.009 2.0 0.0 1.0 N-C7H16 2 412.0 5.35 0.0 0.0 1.0 C6H10-13 2 423.2 5.83 0.4 0.0 1.0 C5H7-D1D3R5Z 2 396.8 5.46 0.0 0.0 1.0 C5H7-R1D2D4 2 396.8 5.46 0.0 0.0 1.0 C5H7-R1D3MD2 2 396.8 5.46 0.0 0.0 1.0 C5H7-R1D2-D3Me2 2 396.8 5.46 0.0 0.0 1.0 C7H12 2 457.8 6.17 0.3 0.0 1.0 !# N-pentane transport data !Transport Data from n_heptane mechanism: https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/!! n_heptane_v3.1_transport.txt !C5H10-d1 2 386.2 5.489 0.4 0.0 1.0 ! WJP !C5H10-d2 2 396.8 5.458 0.0 0.0 1.0 ! WJP CH2COCH3 2 424.6 4.82 0.0 0.0 1.0 ! NMM C2H4CHO 2 411.0 4.82 0.0 0.0 1.0 ! NMM C5H9-R3D1 2 396.8 5.458 0.0 0.0 1.0 ! WJP C5H9-R4D1 2 396.8 5.458 0.0 0.0 1.0 ! WJP C5H9-R1D4 2 396.8 5.458 0.0 0.0 1.0 ! WJP C5H9-R2D3 2 396.8 5.458 0.0 0.0 1.0 ! WJP C5H9-R1D3 2 396.8 5.458 0.0 0.0 1.0 ! WJP C5H10O-E12 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10O-E13 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10O-E14 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10O-E15 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10O-E23 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10O-E24 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10O-E25 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10OOH-HP1R2 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10OOH-HP1R3 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10OOH-HP1R4 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10OOH-HP1R5 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10OOH-HP2R1 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10OOH-HP2R3 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10OOH-HP2R4 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10OOH-HP2R5 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10OOH-HP3R1 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10OOH-HP3R2 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H10O3-HP1K2 2 541.5 5.674 1.8 0.0 1.0 !!! EC6H13O2H C5H10O3-HP1K3 2 541.5 5.674 1.8 0.0 1.0 !!! EC6H13O2H C5H10O3-HP1K4 2 541.5 5.674 1.8 0.0 1.0 !!! EC6H13O2H C5H10O3-HP1K5 2 541.5 5.674 1.8 0.0 1.0 !!! EC6H13O2H C5H10O3-HP2K1 2 541.5 5.674 1.8 0.0 1.0 !!! EC6H13O2H C5H10O3-HP2K3 2 541.5 5.674 1.8 0.0 1.0 !!! EC6H13O2H C5H10O3-HP2K4 2 541.5 5.674 1.8 0.0 1.0 !!! EC6H13O2H C5H10O3-HP2K5 2 541.5 5.674 1.8 0.0 1.0 !!! EC6H13O2H C5H10O3-HP3K1 2 541.5 5.674 1.8 0.0 1.0 !!! EC6H13O2H C5H10O3-HP3K2 2 541.5 5.674 1.8 0.0 1.0 !!! EC6H13O2H !C5H11-r1 2 440.735 5.041 0.0 0.0 0.0 !FLAMEMASTER !C5H11-r2 2 440.735 5.041 0.0 0.0 0.0 !FLAMEMASTER !C5H11-r3 2 440.735 5.041 0.0 0.0 0.0 !FLAMEMASTER C5H11O-O1 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O-O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O-O3 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O2-P1 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O2-P2 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O2-P3 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O2H-HP1 2 549.783 5.717 0.0 0.0 0.0 !FLAMEMASTER C5H11O2H-HP2 2 549.783 5.717 0.0 0.0 0.0 !FLAMEMASTER C5H11O2H-HP3 2 549.783 5.717 0.0 0.0 0.0 !FLAMEMASTER C5H11O4-HP1P2 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O4-HP1P3 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O4-HP1P4 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O4-HP1P5 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O4-HP2P1 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O4-HP2P3 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O4-HP2P4 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O4-HP2P5 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O4-HP3P1 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H11O4-HP3P2 2 523.2 5.664 1.7 0.0 1.0 ! WJP C5H12 2 391.7 5.591 0.0 0.0 1.0 ! WJP