Table S1. List of compounds collected from the DIPPR database and used to develop the QSPR models for
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1 Table S1. List of compounds collected from the DIPPR database and used to develop the QSPR models for critical temperature, critical pressure and acentric factor. Compound name 1,1,1-trichloroethane (3) 1,1-dichloroethane (2) 1,1-difluoroethane (2) 1,2,4,5-tetramethylbenzene (3) 1,3-butadiene (1) 1-pentanamine (3) 2,2,3,3-tetramethylpentane (1) 2,2,3-trimethylbutane (1) 2,2,3-trimethylpentane (1) 2,2,4-trimethylpentane (1) 2,2-dimethylbutane (1) 2,2-dimethylhexane (1) 1 1,1,1,2,3,3-hexafluoropropane 2 1,1,1,2-tetrafluoroethane 3 4 1,1,1-trifluoroethane (3) 5 1,1,2-trichlorotrifluoroethane 6 1,1-dichloro-1-fluoroethane (3) ,1-difluoroethylene (2) 10 1,2,3-trimethylbenzene ,2,4-trimethylbenzene (3) 13 1,2-dibromotetrafluoroethane 14 1,2-dichlorotetrafluoroethane (3) 15 1,2-dimethoxyethane ,4-dioxane (3) 18 1,6-hexane diamine 19 1-butanol 20 1-butene (1) 21 1-chloro-1,1-difluoroethane 22 1-decanol 23 1-dodecanol 24 1-heptanol 25 1-heptene (1) 26 1-hexanol 27 1-hexene (1) 28 1-methyl-2-pyrrolidinone 29 1-methylnaphthalene 30 1-nonanol (3) 31 1-nonene (1) 32 1-octanol (2) 33 1-octene (1) pentanol 36 1-pentene (1) 37 1-propanol 38 2-(2-butoxyethoxy) ethanol (3) 39 2,2,3,3-tetramethyilhexane (1) ,2,3,4-tetramethylpentane (1) ,2,4,4-tetramethylpentane (1) ,2,5,5-tetramethylhexane (1) 47 2,2-dichloro-1,1,1-trifluoroethane (3) ,2-dimethylheptane (1) 50
2 51 2,2-dimethylpentane (1) 52 2,3,3,4-tetramethylpentane (1) 53 2,3,3-trimethylpentane (1) 54 2,3,4-trimethylpentane (1) 55 2,3-dimethylbutane (1) 56 2,3-dimethylhexane (1) 57 2,3-dimethylpentane (1) 58 2,4-dimethylhexane (1) 59 2,4-dimethyl-pentane (1) 60 2,5-dimethylhexane (1) 61 2-butanol 62 2-butoxyethanol (2) 63 2-chloro-1,1,1,2-tetrafluoroethane 64 2-ethoxyethilacetate (2) 65 2-heptanol (2) 66 2-heptanone 67 2-hexanol (2) 68 2-hexanone (3) 69 2-methyl 1-butene (1) 70 2-methyl 1-pentanol 71 2-methyl 3-ethylpentane (1) 72 2-methyl-1-butanol 73 2-methyl-1-propanol 74 2-methyl-2-butanol (2) 75 2-methyl-2-propanol (2) 76 2-methyleptane (1) 77 2-methylhexane (1) 78 2-methylnaphthalene 79 2-methyloctane (1) 80 2-methylpentane (1) 81 2-methylpyridine (2) 82 2-nonanol (3) 83 2-octanol 84 2-pentanol 85 2-pentanone (3) 86 2-propanol, 1,1 -iminobis 87 3,3,5-trimethylheptane (1) 88 3,3-dimethylhexane (1) 89 3,3-dimethylpentane (1) 90 3,4-dimethylhexane (1) 91 3-ethylhexane (1) 92 3-ethylpentane (1) 93 3-hexanone 94 3-methyl 1-butanol (3) 95 3-methyl 1-butene (1) 96 3-methyl 1-pentanol 97 3-methyl 2-butanol 98 3-methyl 3-ethylpentane (1) 99 3-methyleptane (1) methylhexane (1) methylpentane (1) pentanone (3) methyleptane (1) nonanone (3) 105 acetal (3) 106 acetamide
3 107 acetic acid 108 acetone 109 acetonitrile 110 acetophenone (2) 111 anisole 112 benzenamine,3-methyl- 113 benzene 114 benzene, penthyl- (2) 115 benzene,1-ethyl-3methyl- 116 biphenyl (3) 117 bromobenzene (3) 118 bromoethane 119 bromotrifluoromethane 120 butanal 121 carbon tetrafluoride (3) 122 chlorodifluoromethane (3) 123 chloropentafluoroethane 124 chlorotrifluoromethane 125 chlorotrimethylsilane 126 cis 2-butene (1) 127 cis 2-pentene (1) 128 cumene (3) 129 cyclobutane (1) 130 cycloexane,1,1-dimethyl- (1) 131 cycloexane,1,3-dimethyl-,cis- (1) 132 cycloexane,1,3-dimethyl-,trans (1) 133 cycloexane,1,4-dimethyl-,cis- (1) 134 cycloexane,ethyl- (1) 135 cycloexane,propyl- (1) 136 cycloexene,1,2-dimetyl-,cis- (1) 137 cycloexene,1,2-dimetyl-,trans- (1) 138 cycloheptane (1) 139 cyclohexane (1) 140 cyclohexanol 141 cyclooctane (1) 142 cyclopentane (1) 143 cyclopentane,1,1-dimethyl- (1) 144 cyclopentane,1,2-dimethyl-,cis- (1) 145 cyclopentane,1,2-dimethyl-,trans (1) 146 cyclopentane,1,3-dimethyl-,cis- (1) 147 cyclopentane,1,3-dimethyl-,trans- (1) 148 cyclopentene (1) 149 cyclopropane (1) 150 decafluorobutane (2) 151 decanal (2) 152 dibenzothiophene (2) 153 dichlorodifluoromethane (2) 154 dichlorodimethylsilane 155 dichlorofluoromethane 156 dichloromethane 157 diethylamine (2) 158 diethylene glycol monopropylether (2) 159 diethylether (2) 160 difluoromethane (3) 161 diisopropylamine 162 diisopropylether (2)
4 di-n-octylamine (2) ethanethioic acid, s-ethyl ester (2) ether, bis(difloromethyl) (2) ethyl chloride (2) ethyl fluoride (2) ethylbenzene (3) hydrazine (3) isobutane (1) isopropanol (3) isopropyl acetate (2) methyl ethylether (3) methyl isobutylketone (2) methyl isopropylketone (2) 163 dimethylether 164 di-n-butylamine (3) di-n-propylether 167 ethane,2-(difluoromethoxy)-1,1,1-trifluoro- (3) ethanol (3) 170 ethene, 2-chloro-1,1-difluoroethene (2) ethyl acetate ethyl formate 176 ethyl propionate 177 ethyl-3-ethoxypropionate 178 ethylamine ethylcyclopentane (1) 181 ethylene (1) 182 ethylene glycol monopropyl ether 183 ethyne 184 fluorobenzene 185 formic acid,propilester 186 furan (3) 187 heptanal 188 hexafluorobenzene (2) 189 hexafluoroethane 190 hexanal 191 hexane,2,2,5-trimethyl- (1) indane 194 iodobenzene isobutylacetate (3) 197 isobutylbenzene 198 isobutyric acid 199 isopentane (1) isopropylamine 203 isovaleric acid 204 m-cresol (3) 205 mesitylene 206 methanamine,n-methyl- 207 methanethiol 208 methanol 209 methoxyacetone 210 methyl acetate (2) 211 methyl chloride methyl formate methyl isopropylether methyl n-butylether 218 methyl n-butyrate
5 methyl propionate (3) methylamine (2) methylciclopentane (1) methylethylketone (2) n-butylamine (2) n-butyric acid (2) neopentane (1) n-heptane (1) n-nonanoic acid (3) n-pentanoic acid (3) n-propylchloride (3) octamethylcyclotetrasiloxane (3) octane,4-methyl- (1) p-diethylbenzene (3) 219 methyl n-pentylether 220 methyl n-propylether methyl tert-butylether 223 methylacetylene (2) methylcyclohexane (1) methylfluoride 229 methylisobutyrate 230 m-xylene 231 n,n-dimethylaniline (3) 232 naphthalene 233 n-butane (1) 234 n-butylacetate (3) n-butylbenzene (2) n-decane (1) 239 n-decanoic acid n-heptanoic acid (2) 243 n-hexane (1) 244 n-hexanoic acid (2) 245 nitrogen trifluoride 246 nitromethane 247 n-methylaniline (2) 248 n-nonane (1) n-octane (1) 251 n-octanoic acid 252 n-pentane (1) n-pentylacetate 255 n-propyl n-butyrate (2) 256 n-propyl propionate 257 n-propylacetate 258 n-propylamine 259 n-propylbenzene o-cresol (2) 262 octafluorocyclobutane 263 octafluoropropane (3) octanal 266 octane,3-methyl- (1) oxirane (3) 269 o-xylene (2) 270 p-cresol 271 p-cymene pentafluoroethane 274 pentanal (2)
6 pentane,3,3-diethyl- (1) perfluoromethylcyclopentane (2) propylene (1) propylene glycol monomethyletheracetate (2) tetrachloromethane (3) thiophene (2) trans 2-pentene (1) pentane,dodecafluoro- 277 perfluoro n-decane perfluoro-n-heptane 280 phenol 281 piperidine 282 propadiene (1) 283 propane (1) 284 propane,1,1,2,2,3-pentafluoro- (3) 285 propanoic acid,butylester 286 propionic acid 287 propionitrile (3) p-xylene (2) 291 pyridine 292 pyrrolidine (3) tetrafluoroethylene 295 tetrahydrofuran 296 thiobismethane toluene (3) trans-1,4-dimethylcyclohexane (1) 301 trichlorofluoromethane 302 triethylamine 303 trifluoroiodomethane 304 trifluoromethane 305 trimethylamine 306 vinyl fluoride (1) compound in the validation set of the models for the critical temperature (2) compound in the validation set of the models for the critical pressure (3) compound in the validation set of the models for the acentric factor
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