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 1,1,1,2,3,3-hexafluoropropane
2 1,1,1,2-tetrafluoroethane
3 1,1,1-trichloroethane (3)
4 1,1,1-trifluoroethane (3)
5 1,1,2-trichlorotrifluoroethane
6 1,1-dichloro-1-fluoroethane (3)
7 1,1-dichloroethane (2)
8 1,1-difluoroethane (2)
9 1,1-difluoroethylene (2)
10 1,2,3-trimethylbenzene (2) (3)
11 1,2,4,5-tetramethylbenzene (3)
12 1,2,4-trimethylbenzene (3)
13 1,2-dibromotetrafluoroethane
14 1,2-dichlorotetrafluoroethane (3)
15 1,2-dimethoxyethane (2) (3)
16 1,3-butadiene (1)
17 1,4-dioxane (3)
18 1,6-hexane diamine
19 1-butanol (2) (3)
20 1-butene (1)
21 1-chloro-1,1-difluoroethane (2) (3)
22 1-decanol
23 1-dodecanol
24 1-heptanol
25 1-heptene (1)
26 1-hexanol (2) (3)
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)
34 1-pentanamine (3)
35 1-pentanol
36 1-pentene (1)
37 1-propanol
38 2-(2-butoxyethoxy) ethanol (3)
39 2,2,3,3-tetramethyilhexane (1)
40 2,2,3,3-tetramethylpentane (1)
41 2,2,3,4-tetramethylpentane (1)
42 2,2,3-trimethylbutane (1)
43 2,2,3-trimethylpentane (1)
44 2,2,4,4-tetramethylpentane (1)
45 2,2,4-trimethylpentane (1)
46 2,2,5,5-tetramethylhexane (1)
47 2,2-dichloro-1,1,1-trifluoroethane (3)
48 2,2-dimethylbutane (1)
49 2,2-dimethylheptane (1)
50 2,2-dimethylhexane (1)
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 (2) (3)
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 (2) (3)
74 2-methyl-2-butanol (2)
75 2-methyl-2-propanol (2)
76 2-methyleptane (1)
77 2-methylhexane (1)
78 2-methylnaphthalene (2) (3)
79 2-methyloctane (1)
80 2-methylpentane (1)
81 2-methylpyridine (2)
82 2-nonanol (3)
83 2-octanol (2) (3)
84 2-pentanol (2) (3)
85 2-pentanone (3)
86 2-propanol, 1,1’-iminobis (2) (3)
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 (2) (3)
97 3-methyl 2-butanol
98 3-methyl 3-ethylpentane (1)
99 3-methyleptane (1)
100 3-methylhexane (1)
101 3-methylpentane (1)
102 3-pentanone (3)
103 4-methyleptane (1)
104 5-nonanone (3)
105 acetal (3)
106 acetamide
107 acetic acid
108 acetone
109 acetonitrile (2) (3)
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 (2) (3)
120 butanal
121 carbon tetrafluoride (3)
122 chlorodifluoromethane (3)
123 chloropentafluoroethane
124 chlorotrifluoromethane (2) (3)
125 chlorotrimethylsilane (2) (3)
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 (2) (3)
155 dichlorofluoromethane
156 dichloromethane
157 diethylamine (2)
158 diethylene glycol monopropylether (2)
159 diethylether (2)
160 difluoromethane (3)
161 diisopropylamine (2) (3)
162 diisopropylether (2)
163 dimethylether
164 di-n-butylamine (3)
165 di-n-octylamine (2)
166 di-n-propylether
167 ethane,2-(difluoromethoxy)-1,1,1-trifluoro-(3)
168 ethanethioic acid, s-ethyl ester (2)
169 ethanol (3)
170 ethene, 2-chloro-1,1-difluoroethene (2)
171 ether, bis(difloromethyl) (2)
172 ethyl acetate (2) (3)
173 ethyl chloride (2)
174 ethyl fluoride (2)
175 ethyl formate
176 ethyl propionate
177 ethyl-3-ethoxypropionate
178 ethylamine
179 ethylbenzene (3)
180 ethylcyclopentane (1)
181 ethylene (1)
182 ethylene glycol monopropyl ether (2) (3)
183 ethyne (2) (3)
184 fluorobenzene
185 formic acid,propilester
186 furan (3)
187 heptanal (2) (3)
188 hexafluorobenzene (2)
189 hexafluoroethane
190 hexanal (2) (3)
191 hexane,2,2,5-trimethyl- (1)
192 hydrazine (3)
193 indane
194 iodobenzene (2) (3)
195 isobutane (1)
196 isobutylacetate (3)
197 isobutylbenzene
198 isobutyric acid (2) (3)
199 isopentane (1)
200 isopropanol (3)
201 isopropyl acetate (2)
202 isopropylamine
203 isovaleric acid (2) (3)
204 m-cresol (3)
205 mesitylene (2) (3)
206 methanamine,n-methyl-
207 methanethiol (2) (3)
208 methanol
209 methoxyacetone (2) (3)
210 methyl acetate (2)
211 methyl chloride
212 methyl ethylether (3)
213 methyl formate (2) (3)
214 methyl isobutylketone (2)
215 methyl isopropylether
216 methyl isopropylketone (2)
217 methyl n-butylether (2) (3)
218 methyl n-butyrate
219 methyl n-pentylether
220 methyl n-propylether
221 methyl propionate (3)
222 methyl tert-butylether (2) (3)
223 methylacetylene (2)
224 methylamine (2)
225 methylciclopentane (1)
226 methylcyclohexane (1)
227 methylethylketone (2)
228 methylfluoride
229 methylisobutyrate
230 m-xylene
231 n,n-dimethylaniline (3)
232 naphthalene
233 n-butane (1)
234 n-butylacetate (3)
235 n-butylamine (2)
236 n-butylbenzene (2)
237 n-butyric acid (2)
238 n-decane (1)
239 n-decanoic acid
240 neopentane (1)
241 n-heptane (1)
242 n-heptanoic acid (2)
243 n-hexane (1)
244 n-hexanoic acid (2)
245 nitrogen trifluoride
246 nitromethane (2) (3)
247 n-methylaniline (2)
248 n-nonane (1)
249 n-nonanoic acid (3)
250 n-octane (1)
251 n-octanoic acid
252 n-pentane (1)
253 n-pentanoic acid (3)
254 n-pentylacetate
255 n-propyl n-butyrate (2)
256 n-propyl propionate
257 n-propylacetate
258 n-propylamine
259 n-propylbenzene
260 n-propylchloride (3)
261 o-cresol (2)
262 octafluorocyclobutane
263 octafluoropropane (3)
264 octamethylcyclotetrasiloxane (3)
265 octanal
266 octane,3-methyl- (1)
267 octane,4-methyl- (1)
268 oxirane (3)
269 o-xylene (2)
270 p-cresol
271 p-cymene
272 p-diethylbenzene (3)
273 pentafluoroethane
274 pentanal (2)
275 pentane,3,3-diethyl- (1)
276 pentane,dodecafluoro-
277 perfluoro n-decane (2) (3)
278 perfluoromethylcyclopentane (2)
279 perfluoro-n-heptane
280 phenol
281 piperidine (2) (3)
282 propadiene (1)
283 propane (1)
284 propane,1,1,2,2,3-pentafluoro- (3)
285 propanoic acid,butylester (2) (3)
286 propionic acid
287 propionitrile (3)
288 propylene (1)
289 propylene glycol monomethyletheracetate(2)
290 p-xylene (2)
291 pyridine (2) (3)
292 pyrrolidine (3)
293 tetrachloromethane (3)
294 tetrafluoroethylene (2) (3)
295 tetrahydrofuran (2) (3)
296 thiobismethane (2) (3)
297 thiophene (2)
298 toluene (3)
299 trans 2-pentene (1)
300 trans-1,4-dimethylcyclohexane (1)
301 trichlorofluoromethane
302 triethylamine
303 trifluoroiodomethane
304 trifluoromethane
305 trimethylamine (2) (3)
306 vinyl fluoride (2) (3)
(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