A Computational Route to Hansen Solubility Parameters of Nitrated (Appendix B-D)

Appendix B: Training Set and Structure Variables for Species Used in QSAR1 and QSAR2 It should be noted that the molar volume, Vm, in this table is not the literature molar volume but rather a calculated molar volume from the regression in Table 2. The HSPs shown here are the literature values obtained from reference 4. IUPAC Nomenclature dimethyl sulfoxide methanamide acetonitrile 1-methyl-2-pyrrolidone acetophenone propanone oxidane (water) chloromethane chlorobenzene trichloromethane tribromomethane 1,1,2,2-tetrabromoethane 2,2,4-trimethylpentane methylcyclohexane 2-methylbutane heptane nonane benzene butane 1,3-dioxolan-2-one D / MPa1/2 18.4 17.2 15.3 18 19.6 15.5 15.5 15.3 19 17.8 21.4 22.6 14.1 16 13.7 15.3 15.7 18.4 14.1 19.4 P / MPa1/2 16.4 26.2 18 12.3 8.6 10.4 16 6.1 4.3 3.1 4.1 5.1 0 0 0 0 0 0 0 21.7 H / MPa1/2 10.2 19 6.1 7.2 3.7 7 42.3 3.9 2 5.7 6.1 8.2 0 1 0 0 0 2 0 5.1 Vm / cm3 mol-1 77.54 42.49 46.34 101.42 123.32 70.59 28.29 52.46 105.19 77.85 85.56 117.46 156.23 131.97 106.31 139.59 172.86 92.49 89.68 73.31 μ / Debye d / charge I / hartrees  / Å3 3.9039 3.8323 3.6498 3.7702 3.0018 2.8181 2.069 1.949 1.9341 1.4013 1.1504 0.5458 0.4661 0.2641 0.1932 0.3282 0.4117 0.1008 0.19161 5.2751 0.67692 1.08579 0.42166 0.51374 0.40187 0.36802 1.32999 0.07602 0.03369 0.08146 0.08599 0.09293 0.02262 0.02137 0.02200 0.02191 0.02190 0.01652 0.02196 0.40194 -0.2224 -0.25475 -0.3254 -0.23342 -0.24707 -0.24419 -0.2915 -0.296 -0.24641 -0.31604 -0.28099 -0.26844 -0.29376 -0.28818 -0.30895 -0.29942 -0.29265 -0.24629 -0.31762 -0.29404 74.49 24.19 42.05 103.99 150.97 59.37 9.60 36.23 125.51 70.95 107.73 160.51 148.47 125.13 94.29 134.31 173.69 102.94 76.70 65.56 ese / Å2 370.1573 146.0894 161.6442 728.9479 1237.2127 293.9463 19.2 132.456 902.6719 640.633 1444.191 2977.2654 1308.9261 863.6494 566.9052 1711.535 3382.7661 458.2225 427.376 460.0791 IUPAC Nomenclature dimethyl sulfone nitromethane 4-methyl-1,3-dioxolan-2-one 2-pyrrolidone propenonitrile butano-4-lactone trimethyl phosphate 2-aminoethanol nitroethane furan-2-carbaldehyde diethyl sulfate propanenitrile N,N-dimethylmethanamide bis(2-aminoethyl)amine butanenitrile methanol 2-nitropropane methanoic acid N,N-dimethylacetamide triethyl phosphate benzyl n-butyl phthalate dimethyl phthalate chloromethyloxirane p-nonylphenoxyethanol diethyl phthalate 2-(2-ethoxyethoxy)ethanol 2-ethoxyethanol D / MPa1/2 19 15.8 20 19.4 16 19 16.7 17 16 18.6 15.7 15.3 17.4 16.7 15.3 15.1 16.2 14.3 16.8 16.7 19 18.6 18.9 16.7 17.6 16.1 16.2 P / MPa1/2 19.4 18.8 18 17.4 12.8 16.6 15.9 15.5 15.5 14.9 14.7 14.3 13.7 13.3 12.4 12.3 12.1 11.9 11.5 11.4 11.3 10.8 7.6 10.2 9.6 9.2 9.2 H / MPa1/2 12.3 5.1 4.1 11.3 6.8 7.4 10.2 21.2 4.5 5.1 7.1 5.5 11.3 14.3 5.1 22.3 4.1 16.6 10.2 9.2 3.1 4.9 6.6 8.4 4.5 12.2 14.3 Vm / cm3 mol-1 82.71 47.66 89.95 84.79 55.37 84.78 124.59 66.74 64.29 86.19 126.32 62.98 75.76 105.19 79.62 44.93 80.93 42.48 92.40 162.21 283.76 164.48 83.29 285.84 197.76 138.45 100.01 μ / Debye d / charge I / hartrees  / Å3 4.6138 3.4781 5.4801 3.9274 3.8834 4.5015 3.3849 2.782 3.5934 4.1695 3.3649 3.901 3.832 3.1558 4.0439 1.6952 3.6826 3.8701 3.6641 3.0161 2.438 0.4036 3.4054 1.6643 0.9481 1.5532 0.545 0.57782 0.34652 0.41627 0.83285 0.42204 0.41496 0.54809 1.20894 0.33403 0.34118 0.53108 0.44767 0.45114 1.04491 0.44996 0.99137 0.32963 0.85316 0.51174 0.57835 0.41915 0.44132 0.39048 0.99161 0.46125 1.03811 1.03825 -0.28943 -0.29485 -0.29061 -0.23716 -0.28922 -0.26518 -0.28222 -0.23398 -0.29217 -0.24961 -0.29567 -0.32166 -0.24218 -0.21416 -0.31886 -0.26454 -0.28935 -0.28742 -0.2338 -0.27294 -0.24442 -0.26017 -0.27989 -0.20583 -0.25758 -0.25044 -0.25097 75.81 44.51 84.07 84.00 63.42 76.91 105.71 57.56 62.35 104.11 126.40 60.09 75.06 115.93 79.41 27.31 79.06 31.00 92.49 163.14 370.07 204.50 76.98 344.54 242.08 137.23 90.68 ese / Å2 578.567 229.3976 704.7619 523.3845 279.9072 508.4396 1114.4989 361.9713 408.5659 682.1196 1622.4417 501.1152 443.7825 1548.8059 587.8475 84.0942 563.2793 134.5035 624.6825 2272.9746 12438.84 2675.9393 615.8262 16330.2258 3681.8645 2860.1985 967.167 IUPAC Nomenclature 2-methoxyethanol bis(2-chloroethyl) ether benzonitrile butanone pyridine 1,2-diaminoethane ethanol nitrobenzene dibutyl phthalate benzene-1,3-diol bis(2-chloroisopropyl) ether ethyl 3-phenyl-2-propenonate 1,1,3,3-tetramethylurea 1,1-dichloroethane 3,5,5-trimethylcyclohex-2-en-1-one 4-hydroxy-4-methylpentan-2-one acetaldehyde acetic acid 2-(2-Methoxyethoxy)ethanol 1-chloropropane 2-furanmethanol ethyl 2-hydroxypropanoate pentan-3-one benzaldehyde 1,2-dichloroethane (chloromethyl)benzene ethyl methanoate D / MPa1/2 16.2 18.8 17.4 16 19 16.6 15.8 20 17.8 18 19 18.4 16.7 16.5 16.6 15.8 14.7 14.5 16.2 16 17.4 16 15.8 19.4 19 18.8 15.5 P / MPa1/2 9.2 9 9 9 8.8 8.8 8.8 8.6 8.6 8.4 8.2 8.2 8.2 7.8 8.2 8.2 12.5 8 7.8 7.8 7.6 7.6 7.6 7.4 7.4 7.1 8.4 H / MPa1/2 16.4 5.7 3.3 5.1 5.9 17 19.4 4.1 4.1 21 5.1 4.1 11 3 7.4 10.8 7.9 13.5 12.6 2 15.1 12.5 4.7 5.3 4.1 2.6 8.4 Vm / cm3 mol-1 83.37 120.23 99.07 87.23 81.03 66.75 61.57 100.39 264.31 102.83 153.51 170.79 114.21 81.79 155.19 125.67 53.95 59.12 121.81 85.73 93.80 114.20 103.87 106.68 81.79 121.83 75.76 μ / Debye d / charge I / hartrees  / Å3 1.4663 0.7171 4.5624 2.6959 2.1944 2.202 1.5675 4.5827 0.9529 1.3612 1.2998 2.7836 3.2205 2.2841 4.072 2.8396 2.6425 1.5812 1.6649 2.3735 1.7212 1.5138 2.5777 3.3048 0.1412 2.5685 4.2487 0.99445 0.48550 0.40567 0.37638 0.30260 1.08711 1.00501 0.33397 0.44888 1.11131 0.48666 0.46830 0.52622 0.07753 0.42893 1.07093 0.30970 0.93049 1.03810 0.08826 1.00213 1.00959 0.37323 0.32526 0.08824 0.09727 0.38306 -0.24792 -0.27964 -0.26682 -0.24346 -0.25258 -0.21719 -0.26155 -0.279 -0.25855 -0.2123 -0.26999 -0.23434 -0.22601 -0.30404 -0.23097 -0.23606 -0.25523 -0.27543 -0.25178 -0.29042 -0.22533 -0.26651 -0.24248 -0.25518 -0.30678 -0.25308 -0.27789 71.56 120.79 136.69 77.27 94.79 63.51 45.92 135.48 324.15 120.84 155.17 251.92 123.52 72.67 166.04 119.26 42.06 46.86 117.32 75.15 95.91 109.89 95.59 134.40 76.17 142.25 86.81 ese / Å2 544.3025 2492.2329 918.4615 492.1672 434.0723 332.6017 193.5658 1117.4888 7137.8673 912.9846 2705.7551 3905.4452 1073.4613 531.7321 1534.6009 1087.3152 167.6061 253.6915 2057.7486 550.5629 743.6226 1226.4035 795.0458 935.8264 727.61 1298.774 510.8863 IUPAC Nomenclature methyl acetate quinoline benzoic acid dioctyl phthalate 2-(2-butoxyethoxy)ethanol 1,2-dibromoethane 1,1-dichloroethene 1-propanol tetrachloroethene butyl (2R)-hydroxypropanoate 1,2-dichlorobenzene phenylmethanol dichloromethane cyclohexanone chlorodifluoromethane 4-methylpent-3-en-2-one 2-propanol bis(2-methoxyethyl) ether 4-methylpentan-2-one phenol 1,1-dimethylhydrazine 3-chloropropan-1-ol bromochloromethane oxacyclopentane butan-1-ol 5-methylhexan-2-one 2-butanol D / MPa1/2 15.5 19.8 18.2 16.6 16 19.2 16.4 16 18.3 15.8 19.2 18.4 18.2 17.8 12.3 16.4 15.8 15.7 15.3 18 15.3 17.5 17.3 16.8 16 16 15.8 P / MPa1/2 7.2 5.6 6.9 7 7 3.5 5.2 6.8 5.7 6.5 6.3 6.3 6.3 6.3 6.3 6.1 6.1 6.1 6.1 5.9 5.9 5.7 5.7 5.7 5.7 5.7 5.7 H / MPa1/2 7.6 5.7 9.8 3.1 10.6 8.6 2.4 17.4 0 10.2 3.3 13.7 6.1 5.1 5.7 6.1 16.4 6.5 4.1 14.9 11 14.7 3.5 8 15.8 4.1 14.5 Vm / cm3 mol-1 75.76 124.73 111.85 397.41 171.73 86.93 74.18 78.21 99.57 147.47 117.88 114.30 65.16 112.89 73.53 112.89 78.21 138.45 120.50 97.66 66.75 90.90 67.72 87.23 94.84 137.14 94.84 μ / Debye d / charge I / hartrees  / Å3 1.7847 2.0254 1.9228 1.3629 1.5497 0.1908 1.5158 1.4974 0.1335 3.2554 2.7892 1.771 1.9757 3.1674 1.479 2.8532 1.6521 1.2988 2.6897 1.3592 0.4663 3.4058 1.7051 1.8 1.5369 2.7532 1.6465 0.42947 0.40808 0.99022 0.43678 1.03815 0.12196 0.03457 1.01769 0.00000 0.99160 0.02653 1.02738 0.07448 0.37200 0.17318 0.46562 1.01999 0.42377 0.39080 1.10033 0.76471 1.01784 0.10176 0.42105 1.01956 0.38105 1.03182 -0.26949 -0.23118 -0.26037 -0.25404 -0.24994 -0.28216 -0.26627 -0.26149 -0.26166 -0.26375 -0.2516 -0.23467 -0.30952 -0.23433 -0.33357 -0.2351 -0.26038 -0.25108 -0.24353 -0.21895 -0.18899 -0.2755 -0.28962 -0.23738 -0.26112 -0.24265 -0.26083 65.42 183.70 138.69 469.21 176.45 104.41 73.36 64.18 114.90 148.44 145.96 131.47 53.71 107.68 38.70 123.65 63.92 138.15 113.66 112.15 65.66 81.48 65.29 75.71 83.03 133.21 82.33 ese / Å2 429.5196 1250.647 1178.2062 25664.5047 5157.8992 1538.7058 487.9885 383.7464 1295.0247 2676.08 1298.2544 993.644 379.8284 750.0492 327.3132 961.7145 319.1177 2856.6365 1004.7263 668.2477 305.9881 868.457 534.6537 383.6015 670.7109 1555.7554 523.2595 IUPAC Nomenclature 2-methyl-1-propanol bromobenzene chlorocyclohexane 1-chlorobutane ethyl ethanoate butanal aniline 1,1,2,2-tetrachloroethane 3-methylphenol 2-butoxyethanol morpholine propylamine 2-octanol 2-ethoxyethyl acetate butylamine 1-pentanol dibutyl sebacate 1,1,1-trichloroethane 2-ethylbutan-1-ol methoxybenzene cyclohexanol butanoic acid methyl (Z)-octadec-9-eneoate isopropyl hexadecanoate phenylmethoxymethylbenzene 2,6-dimethylheptan-4-one butyl ethanoate D / MPa1/2 15.1 20.5 17.3 16.2 15.8 15.6 19.4 18.8 18 16 18.8 16.9 16.1 15.9 16.2 15.9 16.7 16.8 15.8 17.8 17.4 14.9 14.5 14.3 19.6 16 15.8 P / MPa1/2 5.7 5.5 5.5 5.5 5.3 10.1 5.1 5.1 5.1 5.1 4.9 4.9 4.9 4.7 4.5 5.9 4.5 4.3 4.3 4.1 4.1 4.1 3.9 3.9 3.4 3.7 3.7 H / MPa1/2 15.9 4.1 2 2 7.2 6.2 10.2 5.3 12.9 12.3 9.2 8.6 11 10.6 8 13.9 4.1 2 13.5 6.7 13.5 10.6 3.7 3.7 5.2 4.1 6.3 Vm / cm3 mol-1 94.84 107.76 128.03 102.37 92.40 87.23 97.67 107.18 114.30 133.29 92.40 78.21 161.39 130.84 94.85 111.48 328.04 94.49 128.12 114.30 120.50 92.40 334.34 341.96 200.30 170.42 125.67 μ / Debye d / charge I / hartrees  / Å3 1.5815 1.8295 2.7097 2.458 1.9702 2.5092 1.7965 0.3791 1.6351 0.6047 1.2747 1.4973 1.3567 2.927 1.5503 1.4852 2.8204 2.2001 1.7786 1.3189 1.7069 1.4073 1.3201 2.0062 1.1557 2.2737 2.0483 1.03451 0.08339 0.08783 0.08803 0.43149 0.30160 1.23558 0.06919 1.10451 1.03831 0.66534 1.03018 1.02319 0.44416 1.03062 1.01935 0.42978 0.04038 1.02603 0.45598 1.04430 0.95585 0.42230 0.43627 0.40164 0.38363 0.43158 -0.26193 -0.24192 -0.28319 -0.28891 -0.26663 -0.25243 -0.19822 -0.30651 -0.21553 -0.25035 -0.20987 -0.22869 -0.2604 -0.25979 -0.2285 -0.26096 -0.26062 -0.30879 -0.25908 -0.21515 -0.25673 -0.27428 -0.23297 -0.26455 -0.2369 -0.23651 -0.26574 81.91 138.59 124.91 94.35 84.83 78.07 121.52 109.35 133.02 129.25 88.87 70.19 159.54 131.78 89.07 102.12 365.74 89.39 118.93 133.72 112.40 83.49 380.90 381.77 257.15 169.49 123.46 ese / Å2 517.6949 1232.1253 1071.859 926.8829 721.9179 555.9574 686.297 1346.8991 975.2173 2176.4616 521.3311 406.7962 2815.0888 2332.475 699.8184 1083.4185 28826.8796 788.7227 1046.2036 968.5391 812.2139 765.1659 28033.2811 32237.0589 4978.6927 2235.4482 1743.5659 IUPAC Nomenclature 2-methylpropyl ethanoate 1-octanol octadecanoic acid 2-ethylhexan-1-ol 1,3-dimethylbutan-1-ol octanoic acid 1-bromonaphthalene 1-(phenoxy)-3-[3(phenoxy)phenoxy]benzene trichloroethene cyclohexanamine 1,1-thiobisethane diethyl carbonate dichlorofluoromethane 1-bromoethane 3-methylbutyl ethanoate 1-tridecanol (Z)-octadec-9-enoic acid 3,6,9-trioxa-(18Z)-heptacosan-1ol 2-methylpropyl 2-methylpropanote ethoxyethane 1-decanol (Z)-octadec-9-en-1-ol bromotrifluoromethane diethylamine trichlorofluoromethane 1,2,3,4-tetrahydronaphthalene D / MPa1/2 15.1 16 16.3 15.9 15.4 15.1 20.3 19.6 P / MPa1/2 3.7 5 3.3 3.3 3.3 3.3 3.1 3.1 H / MPa1/2 6.3 11.9 5.5 11.8 12.3 8.2 4.1 5.1 Vm / cm3 mol-1 125.67 161.39 325.32 161.39 128.12 158.95 151.46 316.10 μ / Debye d / charge I / hartrees  / Å3 1.9516 1.5551 1.5659 1.7378 1.3061 1.4119 1.7671 2.1784 0.42326 1.01945 0.95712 1.03216 1.01922 0.95716 0.08192 0.55931 -0.26628 -0.26079 -0.27332 -0.262 -0.26027 -0.27355 -0.21831 -0.21212 121.74 160.78 361.67 156.91 119.26 161.21 223.76 464.85 ese / Å2 1393.7146 3293.7601 30623.4809 2104.4596 1059.2858 3652.5321 2372.4633 16220.7806 18 17.2 16.8 15.1 15.8 16.5 15.3 16.2 16 16 15.1 14.5 16 14.3 9.6 14.9 15.3 19.6 3.1 3.1 3.1 6.3 3.1 8.4 3.1 3.1 2.8 3.1 2.9 2.9 4.7 2.6 2.4 2.3 2 2 5.3 6.5 2 3.5 5.7 2.3 7 9 6.2 8.4 5.9 5.1 10 8 0 6.1 0 2.9 86.87 120.51 105.65 114.20 75.69 71.67 142.31 244.58 317.71 435.48 158.95 94.84 194.67 320.15 86.64 94.85 88.39 151.43 0.9553 1.5626 1.7067 0.7399 1.4058 2.1801 2.1002 1.5649 1.1631 1.5969 2.0351 1.0476 1.5757 0.9059 0.302 1.1037 0.0292 0.0189 0.04879 1.04310 0.02931 0.44051 0.20306 0.12406 0.43681 1.01939 0.96787 1.05058 0.42379 0.40007 1.01943 1.00871 0.04973 0.69586 0.03571 0.02160 -0.2613 -0.22877 -0.2132 -0.27952 -0.32221 -0.26808 -0.26587 -0.26073 -0.23358 -0.23338 -0.26296 -0.2481 -0.26075 -0.23275 -0.31233 -0.21477 -0.32523 -0.22574 95.26 118.95 108.00 112.00 55.53 67.70 141.35 260.55 359.93 501.45 158.74 84.78 200.50 360.03 50.51 90.72 72.38 175.67 931.9411 833.2777 815.0563 1475.1898 475.9884 381.4604 2088.6388 11647.8941 24466.5116 69935.0318 2275.4177 632.4849 5817.3318 22639.5358 566.3108 671.9246 731.3448 1442.0464 IUPAC Nomenclature naphthalene dichlorodifluoromethane 1,4-dioxacyclohexane furan 1,2-dichlorotetrafluoroethane 1,1,2-trichlorotrifluoroethane toluene N-propylpropanamine biphenyl phenylethene 1,2-dimethylbenzene 1-methylnaphthalene ethylbenzene carbon disulfide cis-bicyclo[4.4.0]decane 1,3,5-trimethylbenzene trans-bicyclo[4.4.0]decane tetrachloromethane cyclohexane icosane hexadecane dodecane decane octane hexane pentane D / MPa1/2 19.2 12.3 19 17.8 12.6 14.7 18 15.3 19.7 18.6 17.8 20.6 17.8 20.5 18.8 18 18 17.8 16.8 16.5 16.3 16 15.7 15.5 14.9 14.5 P / MPa1/2 2 2 1.8 1.8 1.8 1.6 1.4 1.4 1 1 1 0.8 0.6 0 0 0 0 0 0 0 0 0 0 0 0 0 H / MPa1/2 5.9 0 7.4 5.3 0 0 2 4.1 2 4.1 3.1 4.7 1.4 0.6 0 0.6 0 0.6 0.2 0 0 0 0 0 0 0 Vm / cm3 mol-1 136.20 86.23 92.40 72.00 123.94 126.10 109.13 128.12 161.86 118.15 125.77 152.84 125.77 56.49 174.27 142.41 174.27 90.55 115.34 355.88 289.33 222.78 189.50 156.23 122.95 106.31 μ / Debye d / charge I / hartrees  / Å3 0.1569 0.0558 0.2076 0.6375 0.1579 0.1102 0.3678 1.1378 0.2435 0.2317 0.5785 0.3578 0.3087 0.4104 0.4323 0.3562 0.4164 0.2421 0.2712 0.8702 0.7024 0.5344 0.4502 0.3659 0.2814 0.245 0.01678 0.03989 0.38459 0.30119 0.05151 0.05083 0.03020 0.72676 0.01853 0.02084 0.02742 0.02887 0.02389 0.00000 0.01743 0.02950 0.01920 0.00000 0.01821 0.02189 0.02189 0.02189 0.02190 0.02190 0.02192 0.02195 -0.21269 -0.3337 -0.23558 -0.22446 -0.34256 -0.33527 -0.23531 -0.21415 -0.22221 -0.22167 -0.22949 -0.20851 -0.23582 -0.27779 -0.27573 -0.22718 -0.2742 -0.32352 -0.29179 -0.27977 -0.28223 -0.28661 -0.29023 -0.29566 -0.3044 -0.31087 192.01 56.16 82.93 68.61 79.01 89.53 124.24 129.16 230.47 157.89 144.31 210.91 142.75 90.13 172.53 167.05 173.57 87.29 106.26 394.46 313.79 233.46 192.60 153.95 114.90 95.63 ese / Å2 1291.6749 565.771 500.4187 290.1752 1126.1404 1299.3857 719.366 1625.3211 2312.2183 991.3716 954.6567 1613.8337 1043.6853 347.3342 1518.8489 1372.873 1627.2903 902.2646 595.2914 33190.4532 17325.9855 7582.0399 4533.6833 2451.2248 1145.3461 722.8208 IUPAC Nomenclature 1-trifluoromethyl1,2,2,3,3,4,4,5,5,6,6unedecafluorocyclohexane methyl benzoate phenyl ethanoate D / MPa1/2 12.4 P / MPa1/2 0 H / MPa1/2 0 Vm / cm3 mol-1 131.97 μ / Debye d / charge I / hartrees  / Å3 0.4479 0.08976 -0.35625 127.27 ese / Å2 4052.2529 18.9 19.8 8.2 5.2 4.7 6.4 128.49 128.49 1.8755 4.4985 0.44843 0.48931 -0.25706 -0.25093 159.95 151.31 1623.5705 1451.8616 Appendix C: Training Set and Structure Variables for Species Used in QSAR3 It should be noted that the molar volume, Vm, in this table is not the literature molar volume but rather a calculated molar volume from the regression in Table 3. The HSPs shown here are the literature values obtained from reference 4. IUPAC Nomenclature dimethyl sulfoxide acetonitrile D / MPa1/2 P / MPa1/2 H / MPa1/2 #C #H #N #O #S #Cl #Br Vm / cm3 mol-1 18.4 16.4 10.2 2 6 0 1 1 0 0 77.5441 3.9039 15.3 18 6.1 2 3 1 0 0 0 0 46.3449 Debye d / charge I / hartrees  Å3 0.67692 -0.2224 74.4905 3.6498 0.42166 -0.3254 42.047 1-methyl-2pyrrolidone acetophenone 18 12.3 7.2 5 9 1 1 0 0 0 101.424 3.7702 0.51374 -0.2334 103.989 19.6 8.6 3.7 8 8 0 1 0 0 0 123.321 3.0018 0.40187 -0.2471 150.972 propanone 15.5 10.4 7 3 6 0 1 0 0 0 70.5913 2.8181 0.36802 -0.2442 59.3683 oxidane 15.5 16 42.3 0 2 0 1 0 0 0 28.2933 2.069 1.32999 -0.2915 9.59574 chlorobenzene 19 4.3 2 6 5 0 0 0 1 0 105.189 1.9341 0.03369 -0.2464 125.512 trichloromethane 17.8 3.1 5.7 1 1 0 0 0 3 0 77.851 1.4013 0.08146 -0.316 70.9478 benzene 18.4 0 2 6 6 0 0 0 0 0 92.4936 0.1008 0.01652 -0.2463 102.937 nitromethane 15.8 18.8 5.1 1 3 1 2 0 0 0 47.6554 3.4781 0.34652 -0.2949 44.507 20 18 4.1 4 6 0 3 0 0 0 89.9479 5.4801 0.41627 -0.2906 84.0749 19 16.6 7.4 4 6 0 2 0 0 0 84.7811 4.5015 0.41496 -0.2652 76.911 17.4 13.7 11.3 3 7 1 1 0 0 0 75.7637 3.832 0.45114 -0.2422 75.0584 15.1 12.3 22.3 1 4 0 1 0 0 0 44.9308 1.6952 0.99137 -0.2645 27.3115 16 9 5.1 4 8 0 1 0 0 0 87.2289 2.6959 0.37638 -0.2435 77.2734 1,2-diaminoethane 16.6 8.8 17 2 8 2 0 0 0 0 66.7462 2.202 1.08711 -0.2172 63.5081 ethanol 15.8 8.8 19.4 2 6 0 1 0 0 0 61.5683 1.5675 1.00501 -0.2616 45.9189 4-methyl-1,3dioxolan-2-one butano-4-lactone N,Ndimethylmethanami de methanol butanone IUPAC Nomenclature nitrobenzene D / MPa1/2 P / MPa1/2 H / MPa1/2 #C #H #N #O #S #Cl #Br Vm / cm3 mol-1 20 8.6 4.1 6 5 1 2 0 0 0 100.385 4.5827 14.5 8 13.5 2 4 0 2 0 0 0 59.1206 19 7.4 4.1 2 4 0 0 0 2 0 dichloromethane 18.2 6.3 6.1 1 2 0 0 0 2 cyclohexanone 17.8 6.3 5.1 6 10 0 1 0 2-propanol 15.8 6.1 16.4 3 8 0 1 18 5.9 14.9 6 6 0 1 oxacyclopentane 16.8 5.7 8 4 8 0 1 0 0 0 bromobenzene 20.5 5.5 4.1 6 5 0 0 0 0 1 ethyl ethanoate 15.8 5.3 7.2 4 8 0 2 0 0 0 aniline 19.4 5.1 10.2 6 7 1 0 0 0 3-methylphenol 18 5.1 12.9 7 8 0 1 0 1,1,1trichloroethane cyclohexanol 16.8 4.3 2 2 3 0 0 17.4 4.1 13.5 6 12 0 trichloroethene 18 3.1 5.3 2 1 1,4dioxacyclohexane toluene 19 1.8 7.4 4 18 1.4 2 1,2dimethylbenzene carbon disulfide 17.8 1 20.5 hexane 14.9 1,3,5-trinitrotoluene 19.5 1,3dinitrooxypropan2-yl nitrate trinitromethane acetic acid 1,2-dichloroethane phenol Debye d / charge I / hartrees  Å3 0.33397 -0.279 135.481 1.5812 0.93049 -0.2754 46.8561 81.7929 0.1412 0.08824 -0.3068 76.1709 0 65.1554 1.9757 0.07448 -0.3095 53.707 0 0 112.889 3.1674 0.372 -0.2343 107.685 0 0 0 78.2058 1.6521 1.01999 -0.2604 63.9234 0 0 0 97.6604 1.3592 1.10033 -0.219 112.152 87.2289 1.8 0.42105 -0.2374 75.7101 107.757 1.8295 0.08339 -0.2419 138.591 92.3956 1.9702 0.43149 -0.2666 84.8265 0 97.6659 1.7965 1.23558 -0.1982 121.523 0 0 114.298 1.6351 1.10451 -0.2155 133.018 0 3 0 94.4886 2.2001 0.04038 -0.3088 89.3883 1 0 0 0 120.504 1.7069 1.0443 -0.2567 112.395 0 0 0 3 0 86.874 0.9553 0.04879 -0.2613 95.2609 8 0 2 0 0 0 92.3956 0.2076 0.38459 -0.2356 82.9323 7 8 0 0 0 0 0 109.131 0.3678 0.0302 -0.2353 124.239 3.1 8 10 0 0 0 0 0 125.769 0.5785 0.02742 -0.2295 144.311 0 0.6 1 0 0 0 2 0 0 56.4866 0.4104 9.6E-09 -0.2778 90.1255 0 0 6 14 0 0 0 0 0 122.952 0.2814 0.02192 -0.3044 114.895 10 4.5 7 5 3 6 0 0 0 132.805 1.5037 0.3726 -0.3108 215.289 16.2 17.8 5.9 3 5 3 9 0 0 0 112.214 2.3959 0.37794 -0.3334 158.571 15.5 10.3 7.3 1 1 3 6 0 0 0 63.4383 1.996 0.36188 -0.3482 90.1046 IUPAC Nomenclature nitroethane D / MPa1/2 P / MPa1/2 H / MPa1/2 #C #H #N #O #S #Cl #Br Vm / cm3 mol-1 16 15.5 4.5 2 5 1 2 0 0 0 64.293 3.5934 1-nitropropane 16.6 12.3 5.5 3 7 1 2 0 0 0 80.9305 2-nitropropane 16.2 12.1 4.1 3 7 1 2 0 0 0 Debye d / charge I / hartrees  Å3 0.33403 -0.2922 62.3524 3.7349 0.31526 -0.2906 80.7281 80.9305 3.6825 0.32963 -0.2894 79.0555 4nitrochlorobenzene 4-nitrophenol 20 8.8 3.9 6 4 1 2 0 1 0 113.081 2.9345 0.3421 -0.278 164.702 20.4 20.9 15.1 6 5 1 3 0 0 0 105.552 5.3422 1.08795 -0.2543 151.241 3,5-dinitrophenol 19.5 12.9 14.4 6 4 2 5 0 0 0 113.443 4.6426 1.10934 -0.2761 176.726 3-nitroaniline 21.2 18.7 10.3 6 6 2 2 0 0 0 105.557 5.6821 1.27339 -0.2256 155.089 1,2-dinitrobenzene 20.6 22.7 5.4 6 4 2 4 0 0 0 108.276 6.6758 0.31796 -0.2916 158.338 benzene-1,2-diol 20 11.3 21.8 6 6 0 2 0 0 0 102.827 2.5192 1.22295 -0.2066 120.123 benzene-1,3-diol 18 8.4 21 6 6 0 2 0 0 0 102.827 1.3612 1.11131 -0.2123 120.836 benzene-1,4-diol 21 10.2 27.2 6 6 0 2 0 0 0 102.827 0.1189 1.1142 -0.1989 121.603 4-nitrotoluene 20.1 9.6 3.9 7 7 1 2 0 0 0 117.023 5.2119 0.34092 -0.2706 160.958 2,4-dinitrotoluene 20 13.1 4.9 7 6 2 4 0 0 0 124.914 4.8537 0.3807 -0.2982 190.095 1-bromopropane 16.4 7.9 4.8 3 7 0 0 0 0 1 88.3028 2.2861 0.12227 -0.2672 87.7963 Appendix D: Structure Variables of Nitrated Unknowns IUPAC Nomenclature #C #H #N #O #Cl Vm / cm3 mol-1 Vm / cm3 mol-1 μ / Debye d / charge I / hartrees (E)1,3,5-Trinitro-2-[2-(2,4,6trinitrophenyl)ethenyl]benzene 2,2',4,4',6,6'-hexanitroazobenzene tetranitrodibenzo-1,3a,4,6atetrazapentalene 1,3,6,8-tetranitrocarbazole 2,4,6trinitrophenylmethylnitramine 2,4,6-trinitrophenylethylnitramine 2,4,6-trinitrophenol 1,3,5-trinitroaniline 1,3,5-triamino-2,4,6trinitrobenzene 1,3-diamino-2,4,6-trinitrobenzene 1,3,5-trinitrobenzene 2,4,6-trinitrochlorobenzene 3-hydroxyl-2,4,6-trinitrophenol 2,4,6-trinitrobenzoic acid 2,4,6-trinitroanisole 3-methyl-2,4,6-trinitrotoluene 3-nitrooxy-2,2bis(nitrooxymethyl)propyl nitrate 1,3,5,7-tetranitro-1,3,5,7tetrazocane 1,3,5-trinitro-1,3,5-triazinane benzene-1,3,5-triol 14 6 6 12 0 241.21 256.36 0.993 0.37668 -0.29459 487.886 15558.21 12 12 4 4 8 8 12 8 0 0 219.03 196.59 247.27 221.33 0.0719 4.794 0.41205 0.33753 -0.2775 -0.28821 490.432 13476.36 385.796 11142.67 12 7 5 5 5 5 8 8 0 0 195.27 150.22 204.59 170.33 0.4336 3.2055 1.49789 0.43193 -0.28605 -0.30255 412.669 256.365 9604.23 5034.97 8 6 6 6 7 3 4 6 5 3 4 6 8 7 6 6 0 0 0 0 166.79 124.64 124.51 135.47 187.00 132.73 138.38 162.63 4.409 1.7891 3.1233 0.215 0.46574 1.09962 1.46649 1.47604 -0.2967 -0.30272 -0.2776 -0.2659 271.525 212.508 231.200 273.549 5381.35 3579.40 3619.48 4270.98 6 6 6 6 7 7 8 5 5 3 2 3 3 5 7 8 5 3 3 3 3 3 3 4 6 6 6 8 8 7 6 12 0 0 1 0 0 0 0 0 129.99 119.03 132.99 130.25 139.26 141.21 152.17 164.28 150.50 126.25 141.60 139.22 146.07 149.41 159.59 190.07 2.6233 0.1772 0.3013 1.7182 1.2009 2.4685 1.6875 0.6192 1.46860 0.37561 0.37191 1.14062 0.95232 0.55041 0.37232 0.38313 -0.26463 -0.32819 -0.3168 -0.29271 -0.30926 -0.30402 -0.29999 -0.33269 257.277 196.557 216.437 224.076 226.267 225.920 231.501 229.001 3928.46 3332.51 3882.47 3822.26 4246.54 3983.32 3934.40 6979.37 4 8 8 8 0 139.63 186.15 3.8035 0.43886 -0.30898 221.069 4748.94 3 6 6 6 6 0 6 3 0 0 108.44 108.44 142.08 99.87 2.9441 2.7166 0.46139 1.11712 -0.30355 -0.21261 163.871 129.094 2762.93 1186.07  / Å3 ese / Å2 IUPAC Nomenclature #C #H #N #O #Cl Vm / cm3 mol-1 Vm / cm3 mol-1 μ / Debye d / charge I / hartrees  / Å3 ese / Å2 2,4,6-trinitrobenzene-1,3,5-triol 2,4,6-trinitro-1,3,5triethoxybenzene 2,4,6-trinitroethoxybenzene 6 12 3 15 3 3 9 9 0 0 135.86 235.28 145.70 245.74 2.5859 1.4262 1.14472 0.56259 -0.28219 -0.26987 235.368 337.188 4110.05 7830.15 8 7 3 7 0 157.78 166.08 2.8343 0.58435 -0.30711 247.746 4650.44