# Fileset

[PCCP_10.1039_c9cp03679b.csv](https://mdr.nims.go.jp/filesets/3a460c6f-cb4d-4e0e-a0a2-b8cc3df92122/download)

## Creator

[ISHIKAWA, Atsushi](https://orcid.org/0000-0001-6908-831X), [SODEYAMA, Keitaro](https://orcid.org/0000-0002-9228-0729), [IGARASHI, Yasuhiko](https://orcid.org/0000-0003-1042-6657), [NAKAYAMA, Tomofumi](https://orcid.org/0000-0003-1240-3571), [TATEYAMA, Yoshitaka](https://orcid.org/0000-0002-5532-6134), [OKADA, Masato](https://orcid.org/0000-0002-9040-8784)

## Rights



## Other metadata

[Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents](https://mdr.nims.go.jp/datasets/dba43e9b-fd4a-466f-8e2e-27cec40e9daa)

## Fulltext

name Ecoord Electronegativity AtomicWeight NBOchargeOatom HOMOenergy LUMOenergy TotalDipole TotalEnergy BoilingPoint FlushingPoint MeltingPoint MolecularWeight Density PROPYLENE CARBONATE -2.399 0.97 6.94 -0.59344 -0.3719 0.07808 2.167184042 -10375.10411 241.6 135 -48.8 102.089 1.2 Ethylene carbonate -2.343 0.97 6.94 -0.59131 -0.37523 0.07999 2.091674401 -9306.485956 248 143 36.4 88.062 1.32 VINYLENE CARBONATE -2.179 0.97 6.94 -0.59085 -0.31578 0.03559 1.836822738 -9273.291518 162 72 22 86.046 1.26 Fluoroethylene carbonate -2.128 0.97 6.94 -0.57386 -0.39223 0.06581 1.910227466 -12004.25989 210 122 17.3 106.052 1.5 Dimethyl carbonate -2.068 0.97 6.94 -0.67204 -0.36873 0.09098 0.079372428 -9339.142893 90.5 18 0.5 90.078 1.06 DIETHYL CARBONATE -2.13 0.97 6.94 -0.6787 -0.36679 0.09279 0.154464117 -11476.1574 126 25 -43 118.132 0.98 Ethyl methyl carbonate -2.114 0.97 6.94 -0.67569 -0.36782 0.0896 0.299416793 -10407.64432 107 23 -55 104.105 1.02 FURAN -1.32 0.97 6.94 -0.48625 -0.28532 0.05396 0.218724302 -6251.957944 31.5 -35 -85.6 68.075 0.97 2,5-DIMETHYLFURAN -1.515 0.97 6.94 -0.50904 -0.259 0.06162 0.0179921 -8389.197273 94 16 -63 96.12 0.89 TETRAHYDROFURAN -2.047 0.97 6.94 -0.62428 -0.31168 0.09161 0.708686506 -6317.425298 65 -14.5 -108.4 72.107 0.88 2-METHYLTETRAHYDROFURAN -2.096 0.97 6.94 -0.63458 -0.31027 0.09209 0.654536186 -7386.009788 78 -11 -136 86.134 0.86 TETRAHYDROPYRAN -1.996 0.97 6.94 -0.62007 -0.3143 0.09446 0.562677762 -7386.096336 88 -20 -49.2 86.134 0.88 1,3-DIOXOLANE -1.825 0.97 6.94 -0.62864 -0.32401 0.10229 0.467422576 -7293.330934 78 2 -95 74.079 1.06 1,4-DIOXANE -1.808 0.97 6.94 -0.61676 -0.30415 0.1073 1.04E-05 -8361.788967 101.2 18.3 11.8 88.106 1.03 Ethoxymethoxymethane -1.837 0.97 6.94 -0.63798 -0.34033 0.09866 0.149697689 -8394.448995 85 0 -58 90.122 0.87 ETHYL ACETATE -2.206 0.97 6.94 -0.62731 -0.34685 0.05997 0.646846986 -8362.951657 77.1 -4 -83.8 88.106 0.9 ISOPROPYL ACETATE -2.222 0.97 6.94 -0.62661 -0.34444 0.0612 0.688002471 -9431.500291 88.6 2 -73.4 102.133 0.87 METHYL PROPIONATE -2.138 0.97 6.94 -0.62146 -0.34869 0.06332 0.636778061 -8362.885936 79.8 -2 -87.5 88.106 0.92 ETHYL PROPIONATE -2.202 0.97 6.94 -0.62261 -0.34726 0.06069 0.68798682 -9431.35407 99.2 12 -73.9 102.133 0.89 METHYL FORMATE -2.011 0.97 6.94 -0.60582 -0.36295 0.05505 0.687505439 -6225.719809 31.5 -19 -99.8 60.052 0.99 ETHYL BUTYRATE -2.18 0.97 6.94 -0.63193 -0.34311 0.05741 0.629120162 -10499.79711 120.5 24 -97 116.16 0.87 METHYL ISOBUTYRATE -2.183 0.97 6.94 -0.61939 -0.34384 0.05919 0.658859418 -9431.324924 92 13 -85 102.133 0.89 VINYL ACETATE -2.052 0.97 6.94 -0.60014 -0.31114 0.02966 0.644339209 -8329.5868 72.5 -8 -93 86.09 0.93 Gamma-Butyrolactone -2.381 0.97 6.94 -0.58246 -0.34261 0.05711 1.770862977 -8330.24688 204 98 -43.5 86.09 1.13 Gamma-Valerolactone -2.438 0.97 6.94 -0.58352 -0.34066 0.05797 1.785952467 -9398.840842 207.5 81.1 -31 100.117 1.06 Delta-Valerolactone -2.502 0.97 6.94 -0.58226 -0.33582 0.04675 1.798512374 -9398.621094 245 112 -13 100.117 1.08 Epsilon-caprolactone -2.536 0.97 6.94 -0.5888 -0.33631 0.05707 1.817288485 -10467.06068 237 127 -1.5 114.144 1.07 Gamma-Hexanolactone -2.454 0.97 6.94 -0.58392 -0.33992 0.0582 1.813617045 -10467.25278 220 98 -18 114.144 1.03 TRIMETHYL PHOSPHATE -2.79 0.97 6.94 -1.08448 -0.3538 0.09285 0.478199209 -20719.46162 197.2 150 -46 140.075 1.21 TRIETHYL PHOSPHATE -2.914 0.97 6.94 -1.08833 -0.34517 0.08308 0.942694761 -23924.98457 215.5 115 -56.4 182.156 1.07 SULFOLANE -2.481 0.97 6.94 -0.95081 -0.33695 0.06799 2.064284991 -19192.04937 285 177 27.6 120.166 1.26 METHYL METHANESULFONATE -2.08 0.97 6.94 -0.78189 -0.36367 0.09127 1.201505203 -19132.26684 203 104 20 110.127 1.29 METHYL BENZENESULFONATE -2.232 0.97 6.94 -0.92765 -0.333 -0.01708 1.346003373 -24343.8133 280 143 -4 172.198 1.27 1,3-Propanesultone -2.275 0.97 6.94 -0.77035 -0.3632 0.06727 2.31386941 -20168.04736 180 158 31 122.138 1.39 1,4-BUTANE SULTONE -2.314 0.97 6.94 -0.78202 -0.36768 0.07208 2.147530127 -21236.86044 153 154 14 136.165 1.33 Dimethyl sulfoxide -2.905 0.97 6.94 -0.97186 -0.28391 0.08537 1.615707446 -15043.48544 189 87 18.5 78.129 1.1 SUCCINIC ANHYDRIDE -1.99 0.97 6.94 -0.5436 -0.36492 0.01241 1.718135933 -10342.72665 261 157 119.6 100.073 1.5 CYCLOHEXANONE -2.259 0.97 6.94 -0.55268 -0.30724 0.02926 1.199949386 -8422.2456 155.6 44 -31 98.145 0.95 CAPROLACTONE -2.536 0.97 6.94 -0.5888 -0.33631 0.05707 1.817288485 -10467.06068 237 127 -1.5 114.144 1.07 Propiolactone -2.162 0.97 6.94 -0.56703 -0.35549 0.05287 1.631515617 -7261.06697 61 74 -33.4 72.063 1.15 CYCLOPENTANONE -2.23 0.97 6.94 -0.55019 -0.30855 0.02666 1.126421526 -7353.642416 130.6 26 -51.3 84.118 0.95 Diketene -2.023 0.97 6.94 -0.54443 -0.32081 0.03875 1.378624359 -8296.267614 127.4 33 -6.5 84.074 1.09 ACETOPHENONE -2.272 0.97 6.94 -0.55641 -0.31593 -0.02263 1.134055803 -10461.15037 202 105 20.5 120.151 1.03 Guaiacol -2.882 0.97 6.94 -0.5759 -0.26469 0.03188 0.818534999 -11469.4456 205 82.2 32 124.139 1.13 Benzaldehyde -2.177 0.97 6.94 -0.5358 -0.32133 -0.03058 1.202046618 -9392.480943 178.7 63 -57.1 106.124 1.05 2-METHYLCYCLOHEXANONE -2.293 0.97 6.94 -0.55411 -0.30368 0.03108 1.169802322 -9490.655898 165.1 48 -14 112.172 0.93 METHYL METHANESULFONATE -2.08 0.97 6.94 -0.78188 -0.36366 0.09128 1.201274466 -19132.26687 203 104 20 110.127 1.29 DIETHYLSULFATE -2.335 0.97 6.94 -0.92686 -0.36695 0.08888 0.5422029 -23313.54873 209.5 104 -25 154.18 1.17 2,3-butanedione -1.768 0.97 6.94 -0.52628 -0.31341 -0.04212 0.056819947 -8329.614684 87.5 27 -1.2 86.09 0.99 ACETOPHENONE -2.272 0.97 6.94 -0.55644 -0.31592 -0.02264 1.133906817 -10461.15014 202 105 20.5 120.151 1.03 BENZYL BENZOATE -2.758 0.97 6.94 -0.62251 -0.3091 -0.01378 0.756619174 -18786.2283 323.5 148 21 212.248 1.12 DIPHENYL ETHER -1.625 0.97 6.94 -0.55198 -0.27253 0.01595 0.320820617 -14636.69515 258 239 26.9 170.211 1.07 PENTANAL -1.992 0.97 6.94 -0.54101 -0.32531 0.02944 0.991367673 -7385.948149 103 12 -91.5 86.134 0.81 2-Methoxyethyl acetate -2.159 0.97 6.94 -0.60959 -0.33082 0.05696 0.796947462 -11475.39951 145 45 -65.1 118.132 1.01 Acetone -2.19 0.97 6.94 -0.55717 -0.31808 0.03473 1.090419009 -5249.363773 56.1 -20 -94.9 58.08 0.78 DIETHYL ETHER -2.031 0.97 6.94 -0.62564 -0.32133 0.09976 0.434194976 -6350.068406 34.6 -45 -116.3 74.123 0.71 METHYL METHACRYLATE -2.208 0.97 6.94 -0.6154 -0.32758 -0.00119 0.643537937 -9398.062447 100.5 10 -47.6 100.117 0.93 Chloroacetone -1.938 0.97 6.94 -0.5315 -0.33056 0.00616 0.872296653 -17751.43092 119 35 -44.5 92.522 1.15 N-BUTYL ACETATE -2.219 0.97 6.94 -0.62731 -0.34637 0.06014 0.623189737 -10499.75372 126.1 22 -78 116.16 0.88 2-HEPTANONE -2.188 0.97 6.94 -0.56542 -0.31564 0.03547 0.995335913 -9523.034188 151.5 39 -35.5 114.188 0.81 4-Heptanone -2.176 0.97 6.94 -0.56146 -0.31039 0.03512 1.067293093 -9523.005384 144 48.9 -33 114.188 0.82 6-METHYL-5-HEPTEN-2-ONE -2.114 0.97 6.94 -0.56584 -0.28215 0.0352 1.056583359 -10558.16146 173 57 -67.1 126.199 0.85 3-PENTANONE -2.143 0.97 6.94 -0.56638 -0.31673 0.03708 1.011916675 -7386.302827 101.7 13 -39 86.134 0.81 ISOPROPYL ACETATE -2.225 0.97 6.94 -0.62658 -0.34444 0.06121 0.688261343 -9431.500277 88.6 2 -73.4 102.133 0.87 METHYL VINYL KETONE -2.19 0.97 6.94 -0.55668 -0.32424 -0.01687 1.034936573 -6284.46179 81.4 -7 -7 70.091 0.86 METHYL ACRYLATE -2.195 0.97 6.94 -0.62028 -0.34645 -0.00786 0.573052817 -8329.487503 80.7 -2.8 -76.5 86.09 0.95 ETHYL ACRYLATE -2.273 0.97 6.94 -0.62125 -0.34579 -0.00804 0.646779091 -9397.95826 99.4 10 -71.2 100.117 0.92 Butyl butyrate -2.214 0.97 6.94 -0.6194 -0.3408 0.05816 0.689558208 -12636.60622 167 53.3 -91.5 144.214 0.87 Butyl ethyl ketone -2.197 0.97 6.94 -0.56693 -0.31606 0.03662 0.988054456 -9523.105438 147 46 -39 114.188 0.82 ISOAMYL ACETATE -2.23 0.97 6.94 -0.62714 -0.346 0.06056 0.611173224 -11568.18816 142 25 -78.5 130.187 0.88 PROPYLENE CARBONATE -1.789 1.01 22.9 -0.59344 -0.3719 0.07808 2.167184042 -10375.10411 241.6 135 -48.8 102.089 1.2 Ethylene carbonate -1.747 1.01 22.9 -0.59131 -0.37523 0.07999 2.091674401 -9306.485956 248 143 36.4 88.062 1.32 VINYLENE CARBONATE -1.61 1.01 22.9 -0.59085 -0.31578 0.03559 1.836822738 -9273.291518 162 72 22 86.046 1.26 Fluoroethylene carbonate -1.569 1.01 22.9 -0.57386 -0.39223 0.06581 1.910227466 -12004.25989 210 122 17.3 106.052 1.5 Dimethyl carbonate -1.454 1.01 22.9 -0.67204 -0.36873 0.09098 0.079372428 -9339.142893 90.5 18 0.5 90.078 1.06 DIETHYL CARBONATE -1.492 1.01 22.9 -0.6787 -0.36679 0.09279 0.154464117 -11476.1574 126 25 -43 118.132 0.98 Ethyl methyl carbonate -1.488 1.01 22.9 -0.67569 -0.36782 0.0896 0.299416793 -10407.64432 107 23 -55 104.105 1.02 FURAN -0.884 1.01 22.9 -0.48625 -0.28532 0.05396 0.218724302 -6251.957944 31.5 -35 -85.6 68.075 0.97 2,5-DIMETHYLFURAN -1.059 1.01 22.9 -0.50904 -0.259 0.06162 0.0179921 -8389.197273 94 16 -63 96.12 0.89 TETRAHYDROFURAN -1.454 1.01 22.9 -0.62428 -0.31168 0.09161 0.708686506 -6317.425298 65 -14.5 -108.4 72.107 0.88 2-METHYLTETRAHYDROFURAN -1.492 1.01 22.9 -0.63458 -0.31027 0.09209 0.654536186 -7386.009788 78 -11 -136 86.134 0.86 TETRAHYDROPYRAN -1.411 1.01 22.9 -0.62007 -0.3143 0.09446 0.562677762 -7386.096336 88 -20 -49.2 86.134 0.88 1,3-DIOXOLANE -1.273 1.01 22.9 -0.62864 -0.32401 0.10229 0.467422576 -7293.330934 78 2 -95 74.079 1.06 1,4-DIOXANE -1.25 1.01 22.9 -0.61676 -0.30415 0.1073 1.04E-05 -8361.788967 101.2 18.3 11.8 88.106 1.03 Ethoxymethoxymethane -1.283 1.01 22.9 -0.63798 -0.34033 0.09866 0.149697689 -8394.448995 85 0 -58 90.122 0.87 ETHYL ACETATE -1.574 1.01 22.9 -0.62731 -0.34685 0.05997 0.646846986 -8362.951657 77.1 -4 -83.8 88.106 0.9 ISOPROPYL ACETATE -1.585 1.01 22.9 -0.62661 -0.34444 0.0612 0.688002471 -9431.500291 88.6 2 -73.4 102.133 0.87 METHYL PROPIONATE -1.524 1.01 22.9 -0.62146 -0.34869 0.06332 0.636778061 -8362.885936 79.8 -2 -87.5 88.106 0.92 ETHYL PROPIONATE -1.571 1.01 22.9 -0.62261 -0.34726 0.06069 0.68798682 -9431.35407 99.2 12 -73.9 102.133 0.89 METHYL FORMATE -1.444 1.01 22.9 -0.60582 -0.36295 0.05505 0.687505439 -6225.719809 31.5 -19 -99.8 60.052 0.99 ETHYL BUTYRATE -1.542 1.01 22.9 -0.63193 -0.34311 0.05741 0.629120162 -10499.79711 120.5 24 -97 116.16 0.87 METHYL ISOBUTYRATE -1.564 1.01 22.9 -0.61939 -0.34384 0.05919 0.658859418 -9431.324924 92 13 -85 102.133 0.89 VINYL ACETATE -1.454 1.01 22.9 -0.60014 -0.31114 0.02966 0.644339209 -8329.5868 72.5 -8 -93 86.09 0.93 Gamma-Butyrolactone -1.777 1.01 22.9 -0.58246 -0.34261 0.05711 1.770862977 -8330.24688 204 98 -43.5 86.09 1.13 Gamma-Valerolactone -1.82 1.01 22.9 -0.58352 -0.34066 0.05797 1.785952467 -9398.840842 207.5 81.1 -31 100.117 1.06 Delta-Valerolactone -1.863 1.01 22.9 -0.58226 -0.33582 0.04675 1.798512374 -9398.621094 245 112 -13 100.117 1.08 Epsilon-caprolactone -1.9 1.01 22.9 -0.5888 -0.33631 0.05707 1.817288485 -10467.06068 237 127 -1.5 114.144 1.07 Gamma-Hexanolactone -1.833 1.01 22.9 -0.58392 -0.33992 0.0582 1.813617045 -10467.25278 220 98 -18 114.144 1.03 TRIMETHYL PHOSPHATE -2.081 1.01 22.9 -1.08448 -0.3538 0.09285 0.478199209 -20719.46162 197.2 150 -46 140.075 1.21 TRIETHYL PHOSPHATE -2.177 1.01 22.9 -1.08833 -0.34517 0.08308 0.942694761 -23924.98457 215.5 115 -56.4 182.156 1.07 SULFOLANE -1.879 1.01 22.9 -0.95081 -0.33695 0.06799 2.064284991 -19192.04937 285 177 27.6 120.166 1.26 METHYL METHANESULFONATE -1.527 1.01 22.9 -0.78189 -0.36367 0.09127 1.201505203 -19132.26684 203 104 20 110.127 1.29 METHYL BENZENESULFONATE -1.68 1.01 22.9 -0.92765 -0.333 -0.01708 1.346003373 -24343.8133 280 143 -4 172.198 1.27 1,3-Propanesultone -1.721 1.01 22.9 -0.77035 -0.3632 0.06727 2.31386941 -20168.04736 180 158 31 122.138 1.39 1,4-BUTANE SULTONE -1.752 1.01 22.9 -0.78202 -0.36768 0.07208 2.147530127 -21236.86044 153 154 14 136.165 1.33 Dimethyl sulfoxide -2.183 1.01 22.9 -0.97186 -0.28391 0.08537 1.615707446 -15043.48544 189 87 18.5 78.129 1.1 SUCCINIC ANHYDRIDE -1.45 1.01 22.9 -0.5436 -0.36492 0.01241 1.718135933 -10342.72665 261 157 119.6 100.073 1.5 CYCLOHEXANONE -1.654 1.01 22.9 -0.55268 -0.30724 0.02926 1.199949386 -8422.2456 155.6 44 -31 98.145 0.95 CAPROLACTONE -1.9 1.01 22.9 -0.5888 -0.33631 0.05707 1.817288485 -10467.06068 237 127 -1.5 114.144 1.07 Propiolactone -1.592 1.01 22.9 -0.56703 -0.35549 0.05287 1.631515617 -7261.06697 61 74 -33.4 72.063 1.15 CYCLOPENTANONE -1.632 1.01 22.9 -0.55019 -0.30855 0.02666 1.126421526 -7353.642416 130.6 26 -51.3 84.118 0.95 Diketene -1.481 1.01 22.9 -0.54443 -0.32081 0.03875 1.378624359 -8296.267614 127.4 33 -6.5 84.074 1.09 ACETOPHENONE -1.635 1.01 22.9 -0.55641 -0.31593 -0.02263 1.134055803 -10461.15037 202 105 20.5 120.151 1.03 Guaiacol -2.077 1.01 22.9 -0.5759 -0.26469 0.03188 0.818534999 -11469.4456 205 82.2 32 124.139 1.13 Benzaldehyde -1.57 1.01 22.9 -0.5358 -0.32133 -0.03058 1.202046618 -9392.480943 178.7 63 -57.1 106.124 1.05 2-METHYLCYCLOHEXANONE -1.679 1.01 22.9 -0.55411 -0.30368 0.03108 1.169802322 -9490.655898 165.1 48 -14 112.172 0.93 METHYL METHANESULFONATE -1.527 1.01 22.9 -0.78188 -0.36366 0.09128 1.201274466 -19132.26687 203 104 20 110.127 1.29 DIETHYLSULFATE -1.76 1.01 22.9 -0.92686 -0.36695 0.08888 0.5422029 -23313.54873 209.5 104 -25 154.18 1.17 2,3-butanedione -1.235 1.01 22.9 -0.52628 -0.31341 -0.04212 0.056819947 -8329.614684 87.5 27 -1.2 86.09 0.99 ACETOPHENONE -1.635 1.01 22.9 -0.55644 -0.31592 -0.02264 1.133906817 -10461.15014 202 105 20.5 120.151 1.03 BENZYL BENZOATE -2.139 1.01 22.9 -0.62251 -0.3091 -0.01378 0.756619174 -18786.2283 323.5 148 21 212.248 1.12 DIPHENYL ETHER -1.12 1.01 22.9 -0.55198 -0.27253 0.01595 0.320820617 -14636.69515 258 239 26.9 170.211 1.07 PENTANAL -1.438 1.01 22.9 -0.54101 -0.32531 0.02944 0.991367673 -7385.948149 103 12 -91.5 86.134 0.81 2-Methoxyethyl acetate -1.54 1.01 22.9 -0.60959 -0.33082 0.05696 0.796947462 -11475.39951 145 45 -65.1 118.132 1.01 Acetone -1.6 1.01 22.9 -0.55717 -0.31808 0.03473 1.090419009 -5249.363773 56.1 -20 -94.9 58.08 0.78 DIETHYL ETHER -1.473 1.01 22.9 -0.62564 -0.32133 0.09976 0.434194976 -6350.068406 34.6 -45 -116.3 74.123 0.71 METHYL METHACRYLATE -1.583 1.01 22.9 -0.6154 -0.32758 -0.00119 0.643537937 -9398.062447 100.5 10 -47.6 100.117 0.93 Chloroacetone -1.399 1.01 22.9 -0.5315 -0.33056 0.00616 0.872296653 -17751.43092 119 35 -44.5 92.522 1.15 N-BUTYL ACETATE -1.589 1.01 22.9 -0.62731 -0.34637 0.06014 0.623189737 -10499.75372 126.1 22 -78 116.16 0.88 2-HEPTANONE -1.58 1.01 22.9 -0.56542 -0.31564 0.03547 0.995335913 -9523.034188 151.5 39 -35.5 114.188 0.81 4-Heptanone -1.553 1.01 22.9 -0.56146 -0.31039 0.03512 1.067293093 -9523.005384 144 48.9 -33 114.188 0.82 6-METHYL-5-HEPTEN-2-ONE -1.504 1.01 22.9 -0.56584 -0.28215 0.0352 1.056583359 -10558.16146 173 57 -67.1 126.199 0.85 3-PENTANONE -1.541 1.01 22.9 -0.56638 -0.31673 0.03708 1.011916675 -7386.302827 101.7 13 -39 86.134 0.81 ISOPROPYL ACETATE -1.587 1.01 22.9 -0.62658 -0.34444 0.06121 0.688261343 -9431.500277 88.6 2 -73.4 102.133 0.87 METHYL VINYL KETONE -1.58 1.01 22.9 -0.55668 -0.32424 -0.01687 1.034936573 -6284.46179 81.4 -7 -7 70.091 0.86 METHYL ACRYLATE -1.57 1.01 22.9 -0.62028 -0.34645 -0.00786 0.573052817 -8329.487503 80.7 -2.8 -76.5 86.09 0.95 ETHYL ACRYLATE -1.632 1.01 22.9 -0.62125 -0.34579 -0.00804 0.646779091 -9397.95826 99.4 10 -71.2 100.117 0.92 Butyl butyrate -1.578 1.01 22.9 -0.6194 -0.3408 0.05816 0.689558208 -12636.60622 167 53.3 -91.5 144.214 0.87 Butyl ethyl ketone -1.582 1.01 22.9 -0.56693 -0.31606 0.03662 0.988054456 -9523.105438 147 46 -39 114.188 0.82 ISOAMYL ACETATE -1.601 1.01 22.9 -0.62714 -0.346 0.06056 0.611173224 -11568.18816 142 25 -78.5 130.187 0.88 PROPYLENE CARBONATE -1.397 0.91 39.1 -0.59344 -0.3719 0.07808 2.167184042 -10375.10411 241.6 135 -48.8 102.089 1.2 Ethylene carbonate -1.365 0.91 39.1 -0.59131 -0.37523 0.07999 2.091674401 -9306.485956 248 143 36.4 88.062 1.32 VINYLENE CARBONATE -1.246 0.91 39.1 -0.59085 -0.31578 0.03559 1.836822738 -9273.291518 162 72 22 86.046 1.26 Fluoroethylene carbonate -1.21 0.91 39.1 -0.57386 -0.39223 0.06581 1.910227466 -12004.25989 210 122 17.3 106.052 1.5 Dimethyl carbonate -1.078 0.91 39.1 -0.67204 -0.36873 0.09098 0.079372428 -9339.142893 90.5 18 0.5 90.078 1.06 DIETHYL CARBONATE -1.106 0.91 39.1 -0.6787 -0.36679 0.09279 0.154464117 -11476.1574 126 25 -43 118.132 0.98 Ethyl methyl carbonate -1.108 0.91 39.1 -0.67569 -0.36782 0.0896 0.299416793 -10407.64432 107 23 -55 104.105 1.02 FURAN -0.605 0.91 39.1 -0.48625 -0.28532 0.05396 0.218724302 -6251.957944 31.5 -35 -85.6 68.075 0.97 2,5-DIMETHYLFURAN -0.741 0.91 39.1 -0.50904 -0.259 0.06162 0.0179921 -8389.197273 94 16 -63 96.12 0.89 TETRAHYDROFURAN -1.065 0.91 39.1 -0.62428 -0.31168 0.09161 0.708686506 -6317.425298 65 -14.5 -108.4 72.107 0.88 2-METHYLTETRAHYDROFURAN -1.095 0.91 39.1 -0.63458 -0.31027 0.09209 0.654536186 -7386.009788 78 -11 -136 86.134 0.86 TETRAHYDROPYRAN -1.028 0.91 39.1 -0.62007 -0.3143 0.09446 0.562677762 -7386.096336 88 -20 -49.2 86.134 0.88 1,3-DIOXOLANE -0.911 0.91 39.1 -0.62864 -0.32401 0.10229 0.467422576 -7293.330934 78 2 -95 74.079 1.06 1,4-DIOXANE -0.888 0.91 39.1 -0.61676 -0.30415 0.1073 1.04E-05 -8361.788967 101.2 18.3 11.8 88.106 1.03 Ethoxymethoxymethane -0.881 0.91 39.1 -0.63798 -0.34033 0.09866 0.149697689 -8394.448995 85 0 -58 90.122 0.87 ETHYL ACETATE -1.185 0.91 39.1 -0.62731 -0.34685 0.05997 0.646846986 -8362.951657 77.1 -4 -83.8 88.106 0.9 ISOPROPYL ACETATE -1.187 0.91 39.1 -0.62661 -0.34444 0.0612 0.688002471 -9431.500291 88.6 2 -73.4 102.133 0.87 METHYL PROPIONATE -1.133 0.91 39.1 -0.62146 -0.34869 0.06332 0.636778061 -8362.885936 79.8 -2 -87.5 88.106 0.92 ETHYL PROPIONATE -1.172 0.91 39.1 -0.62261 -0.34726 0.06069 0.68798682 -9431.35407 99.2 12 -73.9 102.133 0.89 METHYL FORMATE -1.082 0.91 39.1 -0.60582 -0.36295 0.05505 0.687505439 -6225.719809 31.5 -19 -99.8 60.052 0.99 ETHYL BUTYRATE -1.142 0.91 39.1 -0.63193 -0.34311 0.05741 0.629120162 -10499.79711 120.5 24 -97 116.16 0.87 METHYL ISOBUTYRATE -1.165 0.91 39.1 -0.61939 -0.34384 0.05919 0.658859418 -9431.324924 92 13 -85 102.133 0.89 VINYL ACETATE -1.076 0.91 39.1 -0.60014 -0.31114 0.02966 0.644339209 -8329.5868 72.5 -8 -93 86.09 0.93 Gamma-Butyrolactone -1.377 0.91 39.1 -0.58246 -0.34261 0.05711 1.770862977 -8330.24688 204 98 -43.5 86.09 1.13 Gamma-Valerolactone -1.412 0.91 39.1 -0.58352 -0.34066 0.05797 1.785952467 -9398.840842 207.5 81.1 -31 100.117 1.06 Delta-Valerolactone -1.456 0.91 39.1 -0.58226 -0.33582 0.04675 1.798512374 -9398.621094 245 112 -13 100.117 1.08 Epsilon-caprolactone -1.478 0.91 39.1 -0.5888 -0.33631 0.05707 1.817288485 -10467.06068 237 127 -1.5 114.144 1.07 Gamma-Hexanolactone -1.426 0.91 39.1 -0.58392 -0.33992 0.0582 1.813617045 -10467.25278 220 98 -18 114.144 1.03 TRIMETHYL PHOSPHATE -1.611 0.91 39.1 -1.08448 -0.3538 0.09285 0.478199209 -20719.46162 197.2 150 -46 140.075 1.21 TRIETHYL PHOSPHATE -1.71 0.91 39.1 -1.08833 -0.34517 0.08308 0.942694761 -23924.98457 215.5 115 -56.4 182.156 1.07 SULFOLANE -1.45 0.91 39.1 -0.95081 -0.33695 0.06799 2.064284991 -19192.04937 285 177 27.6 120.166 1.26 METHYL METHANESULFONATE -1.141 0.91 39.1 -0.78189 -0.36367 0.09127 1.201505203 -19132.26684 203 104 20 110.127 1.29 METHYL BENZENESULFONATE -1.263 0.91 39.1 -0.92765 -0.333 -0.01708 1.346003373 -24343.8133 280 143 -4 172.198 1.27 1,3-Propanesultone -1.327 0.91 39.1 -0.77035 -0.3632 0.06727 2.31386941 -20168.04736 180 158 31 122.138 1.39 1,4-BUTANE SULTONE -1.356 0.91 39.1 -0.78202 -0.36768 0.07208 2.147530127 -21236.86044 153 154 14 136.165 1.33 Dimethyl sulfoxide -1.725 0.91 39.1 -0.97186 -0.28391 0.08537 1.615707446 -15043.48544 189 87 18.5 78.129 1.1 SUCCINIC ANHYDRIDE -1.095 0.91 39.1 -0.5436 -0.36492 0.01241 1.718135933 -10342.72665 261 157 119.6 100.073 1.5 CYCLOHEXANONE -1.265 0.91 39.1 -0.55268 -0.30724 0.02926 1.199949386 -8422.2456 155.6 44 -31 98.145 0.95 CAPROLACTONE -1.478 0.91 39.1 -0.5888 -0.33631 0.05707 1.817288485 -10467.06068 237 127 -1.5 114.144 1.07 Propiolactone -1.228 0.91 39.1 -0.56703 -0.35549 0.05287 1.631515617 -7261.06697 61 74 -33.4 72.063 1.15 CYCLOPENTANONE -1.247 0.91 39.1 -0.55019 -0.30855 0.02666 1.126421526 -7353.642416 130.6 26 -51.3 84.118 0.95 Diketene -1.126 0.91 39.1 -0.54443 -0.32081 0.03875 1.378624359 -8296.267614 127.4 33 -6.5 84.074 1.09 ACETOPHENONE -1.235 0.91 39.1 -0.55641 -0.31593 -0.02263 1.134055803 -10461.15037 202 105 20.5 120.151 1.03 Guaiacol -1.535 0.91 39.1 -0.5759 -0.26469 0.03188 0.818534999 -11469.4456 205 82.2 32 124.139 1.13 Benzaldehyde -1.188 0.91 39.1 -0.5358 -0.32133 -0.03058 1.202046618 -9392.480943 178.7 63 -57.1 106.124 1.05 2-METHYLCYCLOHEXANONE -1.286 0.91 39.1 -0.55411 -0.30368 0.03108 1.169802322 -9490.655898 165.1 48 -14 112.172 0.93 METHYL METHANESULFONATE -1.141 0.91 39.1 -0.78188 -0.36366 0.09128 1.201274466 -19132.26687 203 104 20 110.127 1.29 DIETHYLSULFATE -1.384 0.91 39.1 -0.92686 -0.36695 0.08888 0.5422029 -23313.54873 209.5 104 -25 154.18 1.17 2,3-butanedione -0.899 0.91 39.1 -0.52628 -0.31341 -0.04212 0.056819947 -8329.614684 87.5 27 -1.2 86.09 0.99 ACETOPHENONE -1.235 0.91 39.1 -0.55644 -0.31592 -0.02264 1.133906817 -10461.15014 202 105 20.5 120.151 1.03 BENZYL BENZOATE -1.682 0.91 39.1 -0.62251 -0.3091 -0.01378 0.756619174 -18786.2283 323.5 148 21 212.248 1.12 DIPHENYL ETHER -0.758 0.91 39.1 -0.55198 -0.27253 0.01595 0.320820617 -14636.69515 258 239 26.9 170.211 1.07 PENTANAL -1.079 0.91 39.1 -0.54101 -0.32531 0.02944 0.991367673 -7385.948149 103 12 -91.5 86.134 0.81 2-Methoxyethyl acetate -1.139 0.91 39.1 -0.60959 -0.33082 0.05696 0.796947462 -11475.39951 145 45 -65.1 118.132 1.01 Acetone -1.219 0.91 39.1 -0.55717 -0.31808 0.03473 1.090419009 -5249.363773 56.1 -20 -94.9 58.08 0.78 DIETHYL ETHER -1.056 0.91 39.1 -0.62564 -0.32133 0.09976 0.434194976 -6350.068406 34.6 -45 -116.3 74.123 0.71 METHYL METHACRYLATE -1.186 0.91 39.1 -0.6154 -0.32758 -0.00119 0.643537937 -9398.062447 100.5 10 -47.6 100.117 0.93 Chloroacetone -1.047 0.91 39.1 -0.5315 -0.33056 0.00616 0.872296653 -17751.43092 119 35 -44.5 92.522 1.15 N-BUTYL ACETATE -1.202 0.91 39.1 -0.62731 -0.34637 0.06014 0.623189737 -10499.75372 126.1 22 -78 116.16 0.88 2-HEPTANONE -1.187 0.91 39.1 -0.56542 -0.31564 0.03547 0.995335913 -9523.034188 151.5 39 -35.5 114.188 0.81 4-Heptanone -1.159 0.91 39.1 -0.56146 -0.31039 0.03512 1.067293093 -9523.005384 144 48.9 -33 114.188 0.82 6-METHYL-5-HEPTEN-2-ONE -1.111 0.91 39.1 -0.56584 -0.28215 0.0352 1.056583359 -10558.16146 173 57 -67.1 126.199 0.85 3-PENTANONE -1.152 0.91 39.1 -0.56638 -0.31673 0.03708 1.011916675 -7386.302827 101.7 13 -39 86.134 0.81 ISOPROPYL ACETATE -1.19 0.91 39.1 -0.62658 -0.34444 0.06121 0.688261343 -9431.500277 88.6 2 -73.4 102.133 0.87 METHYL VINYL KETONE -1.187 0.91 39.1 -0.55668 -0.32424 -0.01687 1.034936573 -6284.46179 81.4 -7 -7 70.091 0.86 METHYL ACRYLATE -1.178 0.91 39.1 -0.62028 -0.34645 -0.00786 0.573052817 -8329.487503 80.7 -2.8 -76.5 86.09 0.95 ETHYL ACRYLATE -1.237 0.91 39.1 -0.62125 -0.34579 -0.00804 0.646779091 -9397.95826 99.4 10 -71.2 100.117 0.92 Butyl butyrate -1.189 0.91 39.1 -0.6194 -0.3408 0.05816 0.689558208 -12636.60622 167 53.3 -91.5 144.214 0.87 Butyl ethyl ketone -1.174 0.91 39.1 -0.56693 -0.31606 0.03662 0.988054456 -9523.105438 147 46 -39 114.188 0.82 ISOAMYL ACETATE -1.215 0.91 39.1 -0.62714 -0.346 0.06056 0.611173224 -11568.18816 142 25 -78.5 130.187 0.88 PROPYLENE CARBONATE -1.307 0.89 85.47 -0.59344 -0.3719 0.07808 2.167184042 -10375.10411 241.6 135 -48.8 102.089 1.2 Ethylene carbonate -1.272 0.89 85.47 -0.59131 -0.37523 0.07999 2.091674401 -9306.485956 248 143 36.4 88.062 1.32 VINYLENE CARBONATE -1.157 0.89 85.47 -0.59085 -0.31578 0.03559 1.836822738 -9273.291518 162 72 22 86.046 1.26 Fluoroethylene carbonate -1.129 0.89 85.47 -0.57386 -0.39223 0.06581 1.910227466 -12004.25989 210 122 17.3 106.052 1.5 Dimethyl carbonate -0.968 0.89 85.47 -0.67204 -0.36873 0.09098 0.079372428 -9339.142893 90.5 18 0.5 90.078 1.06 DIETHYL CARBONATE -1.01 0.89 85.47 -0.6787 -0.36679 0.09279 0.154464117 -11476.1574 126 25 -43 118.132 0.98 Ethyl methyl carbonate -1.006 0.89 85.47 -0.67569 -0.36782 0.0896 0.299416793 -10407.64432 107 23 -55 104.105 1.02 FURAN -0.545 0.89 85.47 -0.48625 -0.28532 0.05396 0.218724302 -6251.957944 31.5 -35 -85.6 68.075 0.97 2,5-DIMETHYLFURAN -0.649 0.89 85.47 -0.50904 -0.259 0.06162 0.0179921 -8389.197273 94 16 -63 96.12 0.89 TETRAHYDROFURAN -0.978 0.89 85.47 -0.62428 -0.31168 0.09161 0.708686506 -6317.425298 65 -14.5 -108.4 72.107 0.88 2-METHYLTETRAHYDROFURAN -1.007 0.89 85.47 -0.63458 -0.31027 0.09209 0.654536186 -7386.009788 78 -11 -136 86.134 0.86 TETRAHYDROPYRAN -0.94 0.89 85.47 -0.62007 -0.3143 0.09446 0.562677762 -7386.096336 88 -20 -49.2 86.134 0.88 1,3-DIOXOLANE -0.836 0.89 85.47 -0.62864 -0.32401 0.10229 0.467422576 -7293.330934 78 2 -95 74.079 1.06 1,4-DIOXANE -0.801 0.89 85.47 -0.61676 -0.30415 0.1073 1.04E-05 -8361.788967 101.2 18.3 11.8 88.106 1.03 Ethoxymethoxymethane -0.809 0.89 85.47 -0.63798 -0.34033 0.09866 0.149697689 -8394.448995 85 0 -58 90.122 0.87 ETHYL ACETATE -1.083 0.89 85.47 -0.62731 -0.34685 0.05997 0.646846986 -8362.951657 77.1 -4 -83.8 88.106 0.9 ISOPROPYL ACETATE -1.093 0.89 85.47 -0.62661 -0.34444 0.0612 0.688002471 -9431.500291 88.6 2 -73.4 102.133 0.87 METHYL PROPIONATE -1.03 0.89 85.47 -0.62146 -0.34869 0.06332 0.636778061 -8362.885936 79.8 -2 -87.5 88.106 0.92 ETHYL PROPIONATE -1.072 0.89 85.47 -0.62261 -0.34726 0.06069 0.68798682 -9431.35407 99.2 12 -73.9 102.133 0.89 METHYL FORMATE -0.981 0.89 85.47 -0.60582 -0.36295 0.05505 0.687505439 -6225.719809 31.5 -19 -99.8 60.052 0.99 ETHYL BUTYRATE -1.04 0.89 85.47 -0.63193 -0.34311 0.05741 0.629120162 -10499.79711 120.5 24 -97 116.16 0.87 METHYL ISOBUTYRATE -1.063 0.89 85.47 -0.61939 -0.34384 0.05919 0.658859418 -9431.324924 92 13 -85 102.133 0.89 VINYL ACETATE -0.984 0.89 85.47 -0.60014 -0.31114 0.02966 0.644339209 -8329.5868 72.5 -8 -93 86.09 0.93 Gamma-Butyrolactone -1.292 0.89 85.47 -0.58246 -0.34261 0.05711 1.770862977 -8330.24688 204 98 -43.5 86.09 1.13 Gamma-Valerolactone -1.328 0.89 85.47 -0.58352 -0.34066 0.05797 1.785952467 -9398.840842 207.5 81.1 -31 100.117 1.06 Delta-Valerolactone -1.351 0.89 85.47 -0.58226 -0.33582 0.04675 1.798512374 -9398.621094 245 112 -13 100.117 1.08 Epsilon-caprolactone -1.389 0.89 85.47 -0.5888 -0.33631 0.05707 1.817288485 -10467.06068 237 127 -1.5 114.144 1.07 Gamma-Hexanolactone -1.333 0.89 85.47 -0.58392 -0.33992 0.0582 1.813617045 -10467.25278 220 98 -18 114.144 1.03 TRIMETHYL PHOSPHATE -1.512 0.89 85.47 -1.08448 -0.3538 0.09285 0.478199209 -20719.46162 197.2 150 -46 140.075 1.21 TRIETHYL PHOSPHATE -1.595 0.89 85.47 -1.08833 -0.34517 0.08308 0.942694761 -23924.98457 215.5 115 -56.4 182.156 1.07 SULFOLANE -1.35 0.89 85.47 -0.95081 -0.33695 0.06799 2.064284991 -19192.04937 285 177 27.6 120.166 1.26 METHYL METHANESULFONATE -1.056 0.89 85.47 -0.78189 -0.36367 0.09127 1.201505203 -19132.26684 203 104 20 110.127 1.29 METHYL BENZENESULFONATE -1.18 0.89 85.47 -0.92765 -0.333 -0.01708 1.346003373 -24343.8133 280 143 -4 172.198 1.27 1,3-Propanesultone -1.24 0.89 85.47 -0.77035 -0.3632 0.06727 2.31386941 -20168.04736 180 158 31 122.138 1.39 1,4-BUTANE SULTONE -1.281 0.89 85.47 -0.78202 -0.36768 0.07208 2.147530127 -21236.86044 153 154 14 136.165 1.33 Dimethyl sulfoxide -1.59 0.89 85.47 -0.97186 -0.28391 0.08537 1.615707446 -15043.48544 189 87 18.5 78.129 1.1 SUCCINIC ANHYDRIDE -1.025 0.89 85.47 -0.5436 -0.36492 0.01241 1.718135933 -10342.72665 261 157 119.6 100.073 1.5 CYCLOHEXANONE -1.158 0.89 85.47 -0.55268 -0.30724 0.02926 1.199949386 -8422.2456 155.6 44 -31 98.145 0.95 CAPROLACTONE -1.389 0.89 85.47 -0.5888 -0.33631 0.05707 1.817288485 -10467.06068 237 127 -1.5 114.144 1.07 Propiolactone -1.14 0.89 85.47 -0.56703 -0.35549 0.05287 1.631515617 -7261.06697 61 74 -33.4 72.063 1.15 CYCLOPENTANONE -1.144 0.89 85.47 -0.55019 -0.30855 0.02666 1.126421526 -7353.642416 130.6 26 -51.3 84.118 0.95 Diketene -1.049 0.89 85.47 -0.54443 -0.32081 0.03875 1.378624359 -8296.267614 127.4 33 -6.5 84.074 1.09 ACETOPHENONE -1.131 0.89 85.47 -0.55641 -0.31593 -0.02263 1.134055803 -10461.15037 202 105 20.5 120.151 1.03 Guaiacol -1.398 0.89 85.47 -0.5759 -0.26469 0.03188 0.818534999 -11469.4456 205 82.2 32 124.139 1.13 Benzaldehyde -1.085 0.89 85.47 -0.5358 -0.32133 -0.03058 1.202046618 -9392.480943 178.7 63 -57.1 106.124 1.05 2-METHYLCYCLOHEXANONE -1.178 0.89 85.47 -0.55411 -0.30368 0.03108 1.169802322 -9490.655898 165.1 48 -14 112.172 0.93 METHYL METHANESULFONATE -1.056 0.89 85.47 -0.78188 -0.36366 0.09128 1.201274466 -19132.26687 203 104 20 110.127 1.29 DIETHYLSULFATE -1.299 0.89 85.47 -0.92686 -0.36695 0.08888 0.5422029 -23313.54873 209.5 104 -25 154.18 1.17 2,3-butanedione -0.807 0.89 85.47 -0.52628 -0.31341 -0.04212 0.056819947 -8329.614684 87.5 27 -1.2 86.09 0.99 ACETOPHENONE -1.132 0.89 85.47 -0.55644 -0.31592 -0.02264 1.133906817 -10461.15014 202 105 20.5 120.151 1.03 BENZYL BENZOATE -1.591 0.89 85.47 -0.62251 -0.3091 -0.01378 0.756619174 -18786.2283 323.5 148 21 212.248 1.12 DIPHENYL ETHER -0.738 0.89 85.47 -0.55198 -0.27253 0.01595 0.320820617 -14636.69515 258 239 26.9 170.211 1.07 PENTANAL -0.984 0.89 85.47 -0.54101 -0.32531 0.02944 0.991367673 -7385.948149 103 12 -91.5 86.134 0.81 2-Methoxyethyl acetate -1.04 0.89 85.47 -0.60959 -0.33082 0.05696 0.796947462 -11475.39951 145 45 -65.1 118.132 1.01 Acetone -1.117 0.89 85.47 -0.55717 -0.31808 0.03473 1.090419009 -5249.363773 56.1 -20 -94.9 58.08 0.78 DIETHYL ETHER -0.96 0.89 85.47 -0.62564 -0.32133 0.09976 0.434194976 -6350.068406 34.6 -45 -116.3 74.123 0.71 METHYL METHACRYLATE -1.078 0.89 85.47 -0.6154 -0.32758 -0.00119 0.643537937 -9398.062447 100.5 10 -47.6 100.117 0.93 Chloroacetone -0.964 0.89 85.47 -0.5315 -0.33056 0.00616 0.872296653 -17751.43092 119 35 -44.5 92.522 1.15 N-BUTYL ACETATE -1.098 0.89 85.47 -0.62731 -0.34637 0.06014 0.623189737 -10499.75372 126.1 22 -78 116.16 0.88 2-HEPTANONE -1.081 0.89 85.47 -0.56542 -0.31564 0.03547 0.995335913 -9523.034188 151.5 39 -35.5 114.188 0.81 4-Heptanone -1.06 0.89 85.47 -0.56146 -0.31039 0.03512 1.067293093 -9523.005384 144 48.9 -33 114.188 0.82 6-METHYL-5-HEPTEN-2-ONE -1.015 0.89 85.47 -0.56584 -0.28215 0.0352 1.056583359 -10558.16146 173 57 -67.1 126.199 0.85 3-PENTANONE -1.055 0.89 85.47 -0.56638 -0.31673 0.03708 1.011916675 -7386.302827 101.7 13 -39 86.134 0.81 ISOPROPYL ACETATE -1.095 0.89 85.47 -0.62658 -0.34444 0.06121 0.688261343 -9431.500277 88.6 2 -73.4 102.133 0.87 METHYL VINYL KETONE -1.084 0.89 85.47 -0.55668 -0.32424 -0.01687 1.034936573 -6284.46179 81.4 -7 -7 70.091 0.86 METHYL ACRYLATE -1.069 0.89 85.47 -0.62028 -0.34645 -0.00786 0.573052817 -8329.487503 80.7 -2.8 -76.5 86.09 0.95 ETHYL ACRYLATE -1.134 0.89 85.47 -0.62125 -0.34579 -0.00804 0.646779091 -9397.95826 99.4 10 -71.2 100.117 0.92 Butyl butyrate -1.087 0.89 85.47 -0.6194 -0.3408 0.05816 0.689558208 -12636.60622 167 53.3 -91.5 144.214 0.87 Butyl ethyl ketone -1.089 0.89 85.47 -0.56693 -0.31606 0.03662 0.988054456 -9523.105438 147 46 -39 114.188 0.82 ISOAMYL ACETATE -1.112 0.89 85.47 -0.62714 -0.346 0.06056 0.611173224 -11568.18816 142 25 -78.5 130.187 0.88 PROPYLENE CARBONATE -1.165 0.86 132.91 -0.59344 -0.3719 0.07808 2.167184042 -10375.10411 241.6 135 -48.8 102.089 1.2 Ethylene carbonate -1.135 0.86 132.91 -0.59131 -0.37523 0.07999 2.091674401 -9306.485956 248 143 36.4 88.062 1.32 VINYLENE CARBONATE -1.025 0.86 132.91 -0.59085 -0.31578 0.03559 1.836822738 -9273.291518 162 72 22 86.046 1.26 Fluoroethylene carbonate -1.001 0.86 132.91 -0.57386 -0.39223 0.06581 1.910227466 -12004.25989 210 122 17.3 106.052 1.5 Dimethyl carbonate -0.842 0.86 132.91 -0.67204 -0.36873 0.09098 0.079372428 -9339.142893 90.5 18 0.5 90.078 1.06 DIETHYL CARBONATE -0.877 0.86 132.91 -0.6787 -0.36679 0.09279 0.154464117 -11476.1574 126 25 -43 118.132 0.98 Ethyl methyl carbonate -0.878 0.86 132.91 -0.67569 -0.36782 0.0896 0.299416793 -10407.64432 107 23 -55 104.105 1.02 FURAN -0.461 0.86 132.91 -0.48625 -0.28532 0.05396 0.218724302 -6251.957944 31.5 -35 -85.6 68.075 0.97 2,5-DIMETHYLFURAN -0.56 0.86 132.91 -0.50904 -0.259 0.06162 0.0179921 -8389.197273 94 16 -63 96.12 0.89 TETRAHYDROFURAN -0.851 0.86 132.91 -0.62428 -0.31168 0.09161 0.708686506 -6317.425298 65 -14.5 -108.4 72.107 0.88 2-METHYLTETRAHYDROFURAN -0.874 0.86 132.91 -0.63458 -0.31027 0.09209 0.654536186 -7386.009788 78 -11 -136 86.134 0.86 TETRAHYDROPYRAN -0.821 0.86 132.91 -0.62007 -0.3143 0.09446 0.562677762 -7386.096336 88 -20 -49.2 86.134 0.88 1,3-DIOXOLANE -0.715 0.86 132.91 -0.62864 -0.32401 0.10229 0.467422576 -7293.330934 78 2 -95 74.079 1.06 1,4-DIOXANE -0.688 0.86 132.91 -0.61676 -0.30415 0.1073 1.04E-05 -8361.788967 101.2 18.3 11.8 88.106 1.03 Ethoxymethoxymethane -0.682 0.86 132.91 -0.63798 -0.34033 0.09866 0.149697689 -8394.448995 85 0 -58 90.122 0.87 ETHYL ACETATE -0.95 0.86 132.91 -0.62731 -0.34685 0.05997 0.646846986 -8362.951657 77.1 -4 -83.8 88.106 0.9 ISOPROPYL ACETATE -0.958 0.86 132.91 -0.62661 -0.34444 0.0612 0.688002471 -9431.500291 88.6 2 -73.4 102.133 0.87 METHYL PROPIONATE -0.896 0.86 132.91 -0.62146 -0.34869 0.06332 0.636778061 -8362.885936 79.8 -2 -87.5 88.106 0.92 ETHYL PROPIONATE -0.935 0.86 132.91 -0.62261 -0.34726 0.06069 0.68798682 -9431.35407 99.2 12 -73.9 102.133 0.89 METHYL FORMATE -0.861 0.86 132.91 -0.60582 -0.36295 0.05505 0.687505439 -6225.719809 31.5 -19 -99.8 60.052 0.99 ETHYL BUTYRATE -0.902 0.86 132.91 -0.63193 -0.34311 0.05741 0.629120162 -10499.79711 120.5 24 -97 116.16 0.87 METHYL ISOBUTYRATE -0.926 0.86 132.91 -0.61939 -0.34384 0.05919 0.658859418 -9431.324924 92 13 -85 102.133 0.89 VINYL ACETATE -0.857 0.86 132.91 -0.60014 -0.31114 0.02966 0.644339209 -8329.5868 72.5 -8 -93 86.09 0.93 Gamma-Butyrolactone -1.148 0.86 132.91 -0.58246 -0.34261 0.05711 1.770862977 -8330.24688 204 98 -43.5 86.09 1.13 Gamma-Valerolactone -1.18 0.86 132.91 -0.58352 -0.34066 0.05797 1.785952467 -9398.840842 207.5 81.1 -31 100.117 1.06 Delta-Valerolactone -1.203 0.86 132.91 -0.58226 -0.33582 0.04675 1.798512374 -9398.621094 245 112 -13 100.117 1.08 Epsilon-caprolactone -1.238 0.86 132.91 -0.5888 -0.33631 0.05707 1.817288485 -10467.06068 237 127 -1.5 114.144 1.07 Gamma-Hexanolactone -1.188 0.86 132.91 -0.58392 -0.33992 0.0582 1.813617045 -10467.25278 220 98 -18 114.144 1.03 TRIMETHYL PHOSPHATE -1.346 0.86 132.91 -1.08448 -0.3538 0.09285 0.478199209 -20719.46162 197.2 150 -46 140.075 1.21 TRIETHYL PHOSPHATE -1.415 0.86 132.91 -1.08833 -0.34517 0.08308 0.942694761 -23924.98457 215.5 115 -56.4 182.156 1.07 SULFOLANE -1.2 0.86 132.91 -0.95081 -0.33695 0.06799 2.064284991 -19192.04937 285 177 27.6 120.166 1.26 METHYL METHANESULFONATE -0.928 0.86 132.91 -0.78189 -0.36367 0.09127 1.201505203 -19132.26684 203 104 20 110.127 1.29 METHYL BENZENESULFONATE -1.055 0.86 132.91 -0.92765 -0.333 -0.01708 1.346003373 -24343.8133 280 143 -4 172.198 1.27 1,3-Propanesultone -1.102 0.86 132.91 -0.77035 -0.3632 0.06727 2.31386941 -20168.04736 180 158 31 122.138 1.39 1,4-BUTANE SULTONE -1.138 0.86 132.91 -0.78202 -0.36768 0.07208 2.147530127 -21236.86044 153 154 14 136.165 1.33 Dimethyl sulfoxide -1.427 0.86 132.91 -0.97186 -0.28391 0.08537 1.615707446 -15043.48544 189 87 18.5 78.129 1.1 SUCCINIC ANHYDRIDE -0.904 0.86 132.91 -0.5436 -0.36492 0.01241 1.718135933 -10342.72665 261 157 119.6 100.073 1.5 CYCLOHEXANONE -1.025 0.86 132.91 -0.55268 -0.30724 0.02926 1.199949386 -8422.2456 155.6 44 -31 98.145 0.95 CAPROLACTONE -1.238 0.86 132.91 -0.5888 -0.33631 0.05707 1.817288485 -10467.06068 237 127 -1.5 114.144 1.07 Propiolactone -1.011 0.86 132.91 -0.56703 -0.35549 0.05287 1.631515617 -7261.06697 61 74 -33.4 72.063 1.15 CYCLOPENTANONE -1.012 0.86 132.91 -0.55019 -0.30855 0.02666 1.126421526 -7353.642416 130.6 26 -51.3 84.118 0.95 Diketene -0.928 0.86 132.91 -0.54443 -0.32081 0.03875 1.378624359 -8296.267614 127.4 33 -6.5 84.074 1.09 ACETOPHENONE -0.997 0.86 132.91 -0.55641 -0.31593 -0.02263 1.134055803 -10461.15037 202 105 20.5 120.151 1.03 Guaiacol -1.227 0.86 132.91 -0.5759 -0.26469 0.03188 0.818534999 -11469.4456 205 82.2 32 124.139 1.13 Benzaldehyde -0.958 0.86 132.91 -0.5358 -0.32133 -0.03058 1.202046618 -9392.480943 178.7 63 -57.1 106.124 1.05 2-METHYLCYCLOHEXANONE -1.043 0.86 132.91 -0.55411 -0.30368 0.03108 1.169802322 -9490.655898 165.1 48 -14 112.172 0.93 METHYL METHANESULFONATE -0.928 0.86 132.91 -0.78188 -0.36366 0.09128 1.201274466 -19132.26687 203 104 20 110.127 1.29 DIETHYLSULFATE -1.148 0.86 132.91 -0.92686 -0.36695 0.08888 0.5422029 -23313.54873 209.5 104 -25 154.18 1.17 2,3-butanedione -0.7 0.86 132.91 -0.52628 -0.31341 -0.04212 0.056819947 -8329.614684 87.5 27 -1.2 86.09 0.99 ACETOPHENONE -0.997 0.86 132.91 -0.55644 -0.31592 -0.02264 1.133906817 -10461.15014 202 105 20.5 120.151 1.03 BENZYL BENZOATE -1.441 0.86 132.91 -0.62251 -0.3091 -0.01378 0.756619174 -18786.2283 323.5 148 21 212.248 1.12 DIPHENYL ETHER -0.638 0.86 132.91 -0.55198 -0.27253 0.01595 0.320820617 -14636.69515 258 239 26.9 170.211 1.07 PENTANAL -0.859 0.86 132.91 -0.54101 -0.32531 0.02944 0.991367673 -7385.948149 103 12 -91.5 86.134 0.81 2-Methoxyethyl acetate -0.907 0.86 132.91 -0.60959 -0.33082 0.05696 0.796947462 -11475.39951 145 45 -65.1 118.132 1.01 Acetone -0.987 0.86 132.91 -0.55717 -0.31808 0.03473 1.090419009 -5249.363773 56.1 -20 -94.9 58.08 0.78 DIETHYL ETHER -0.825 0.86 132.91 -0.62564 -0.32133 0.09976 0.434194976 -6350.068406 34.6 -45 -116.3 74.123 0.71 METHYL METHACRYLATE -0.944 0.86 132.91 -0.6154 -0.32758 -0.00119 0.643537937 -9398.062447 100.5 10 -47.6 100.117 0.93 Chloroacetone -0.845 0.86 132.91 -0.5315 -0.33056 0.00616 0.872296653 -17751.43092 119 35 -44.5 92.522 1.15 N-BUTYL ACETATE -0.964 0.86 132.91 -0.62731 -0.34637 0.06014 0.623189737 -10499.75372 126.1 22 -78 116.16 0.88 2-HEPTANONE -0.947 0.86 132.91 -0.56542 -0.31564 0.03547 0.995335913 -9523.034188 151.5 39 -35.5 114.188 0.81 4-Heptanone -0.923 0.86 132.91 -0.56146 -0.31039 0.03512 1.067293093 -9523.005384 144 48.9 -33 114.188 0.82 6-METHYL-5-HEPTEN-2-ONE -0.879 0.86 132.91 -0.56584 -0.28215 0.0352 1.056583359 -10558.16146 173 57 -67.1 126.199 0.85 3-PENTANONE -0.92 0.86 132.91 -0.56638 -0.31673 0.03708 1.011916675 -7386.302827 101.7 13 -39 86.134 0.81 ISOPROPYL ACETATE -0.96 0.86 132.91 -0.62658 -0.34444 0.06121 0.688261343 -9431.500277 88.6 2 -73.4 102.133 0.87 METHYL VINYL KETONE -0.959 0.86 132.91 -0.55668 -0.32424 -0.01687 1.034936573 -6284.46179 81.4 -7 -7 70.091 0.86 METHYL ACRYLATE -0.938 0.86 132.91 -0.62028 -0.34645 -0.00786 0.573052817 -8329.487503 80.7 -2.8 -76.5 86.09 0.95 ETHYL ACRYLATE -1.001 0.86 132.91 -0.62125 -0.34579 -0.00804 0.646779091 -9397.95826 99.4 10 -71.2 100.117 0.92 Butyl butyrate -0.95 0.86 132.91 -0.6194 -0.3408 0.05816 0.689558208 -12636.60622 167 53.3 -91.5 144.214 0.87 Butyl ethyl ketone -0.948 0.86 132.91 -0.56693 -0.31606 0.03662 0.988054456 -9523.105438 147 46 -39 114.188 0.82 ISOAMYL ACETATE -0.977 0.86 132.91 -0.62714 -0.346 0.06056 0.611173224 -11568.18816 142 25 -78.5 130.187 0.88