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10967/158 - QDB Compounds

QsarDB Repository

Tetteh, J.; Suzuki, T.; Metcalfe, E.; Howells, S. Quantitative Structure-Property Relationships for the Estimation of Boiling Point and Flash Point Using a Radial Basis Function Neural Network. J. Chem. Inf. Model. 1999, 39, 491-507.

400 compounds | Property Tb: Boiling point [°C]

ID Name Tb Details
1 Isoprene 34.1 View
4 1,4-Hexadiene 66.1 View
7 Hexane 68.7 View
10 Methylcyclohexane 101.1 View
13 4-Vinyl-1-cyclohexene 128 View
16 Ethylcyclohexane 132 View
19 Nonane 150.8 View
22 cis-Decalin 195.8 View
25 Dodecane 216.3 View
28 Tetradecane 253.6 View
31 Heptadecane 302.2 View
34 Benzene 80.1 View
37 o-Xylene 144.4 View
40 m-Vinyltoluene 172.2 View
43 Propylbenzene 159.2 View
46 Tetralin 207.6 View
49 o-Diethylbenzene 183.3 View
52 sec-Butylbenzene 173.4 View
55 1-Phenylhexane 226 View
58 1-Phenyloctane 262 View
61 Ethanol 78.3 View
64 2-Propanol 82.4 View
67 2-Methyl-2-propen-1-ol 113.9 View
70 Isobutyl alcohol 108 View
73 2,2-Dimethyl-1-propanol 113.5 View
76 t-Amyl alcohol 102.3 View
79 2-Hexanol 139.8 View
82 1-Heptanol 175.8 View
85 2-Octanol 180 View
88 1-Decanol 230.2 View
91 o-Cresol 191 View
94 4-Ethylphenol 219 View
97 p-t-Butyl-o-cresol 287.5 View
100 Dimethyl ether -24.9 View
103 2,3-Dimethyloxirane 65 View
106 Methyl propyl ether 38.9 View
109 Isopropyl vinyl ether 56 View
112 Dipropyl ether 90.6 View
115 Phenetole 170 View
118 Methyl p-t-pentylphenyl ether 238.9 View
121 Butyl p-t-pentylphenyl ether 285 View
124 2-Propenal 52.7 View
127 Methacrolein 69 View
130 Benzaldehyde 178 View
133 Acetone 56.3 View
136 Cyclopentanone 130.7 View
139 Cyclohexanone 156 View
142 4-Methyl-2-pentanone 116.7 View
145 5-Methyl-2-hexanone 145.6 View
148 2-Nonanone 195.3 View
151 Acrylic acid 140.5 View
154 Isobutyric acid 154.5 View
157 2-Methylvaleric acid 200.5 View
161 Methyl formate 239.3 View
163 Methyl acetate 56.3 View
166 Ethyl acetate 77.1 View
169 Methyl propionate 79.7 View
172 Butyl formate 106.8 View
175 Isopropyl acetate 89.5 View
178 Butyl acetate 126.1 View
181 Ethyl butyrate 121.6 View
184 Isopentyl acetate 142 View
187 Phenyl acetate 195.7 View
190 Isobutyl butyrate 157.2 View
193 Isopentyl butyrate 177.8 View
196 2-Ethylhexyl acetate 198 View
199 Acrylonitrile 77.4 View
202 Cyclopropanecarbonitrile 135 View
205 Hexanenitrile 163.6 View
208 Allylamine 56.5 View
211 Butylamine 77.9 View
214 Diethylamin 56.3 View
217 Pentylamine 104 View
220 Hexylamine 132.8 View
223 1,3-Dimethylbutylamine 167.5 View
226 Heptylamine 155 View
229 Octylamine 176 View
232 N,N-Diethylaniline 217.1 View
235 p-t-Pentylaniline 260 View
238 Pyridine 115.5 View
241 Quinoline 237.1 View
244 Acetoanilide 304 View
247 N-Butylacetanilide 279 View
250 2-Nitropropane 120.1 View
253 m-Nitrotoluene 232.6 View
256 Methyl isocyanate 38 View
259 Cyclohexyl isocyanate 169 View
262 1-Butanethiol 98.5 View
265 1-Hexanethiol 152.7 View
268 1-Octanethiol 199 View
271 Thiophene 84 View
274 Diallyl sulfide 138 View
277 Dipropyl sulfone 270 View
280 Allyl isothiocyanate 152.1 View
283 Ethyl chloride 12.3 View
286 Isopropyl chloride 34.8 View
289 1-Bromobutane 101.6 View
292 2-Fluoro-2-methylpropane 12.1 View
295 1-Bromopentane 129.6 View
298 Fluorobenzene 84.7 View
301 1-Bromohexane 156 View
304 o-Bromotoluene 181.8 View
307 m-Chlorotoluene 161.7 View
310 2-Iodotoluene 211 View
313 1-Iodoheptane 204 View
316 1-Chlorooctane 181.5 View
319 Acetyl chloride 50.9 View
322 N,N-Dimethylhydrazine 63 View
325 2-Chloropropionic acid 185.2 View
328 Propyl nitrate 110.6 View
331 2-(Methylamino)ethanol 169.5 View
334 Ethyl bromoacetate 158.8 View
337 Acetone cyanhydrin 209 View
340 1,4-Thioxane 148.9 View
343 1,2-Dimethoxyethane 84.7 View
346 Diethylene glycol 245 View
349 2-(2-Aminoethylamino)ethanol 238.9 View
352 2,4-Pentanedione 140.5 View
355 3-Ethoxypropionic acid 218.9 View
358 Bromopentafluorobenzene 137 View
361 2,4-Dichlorophenol 209.5 View
364 Ethyl acetoacetate 180.4 View
366 Adipic acid 354.8 View
367 Ethylene glycol diacetate 190.5 View
370 2-Ethoxyethyl acetate 156 View
373 1,2-Diethoxyethane 124 View
376 2-Chlorobenzotrifluoride 152.1 View
379 Salicylaldehyde 195 View
382 Phenacyl chloride 244.5 View
385 2-Phenoxyethanol 244.7 View
388 Bis[2-(2-chloroethoxy)ethyl] ether 251 View
391 Dibutoxymethane 177 View
394 Pentyl salicylate 266.7 View
397 Anthraquinone 379.8 View
400 Ethyl(o-(ethoxycarbonyl)-benzoyloxyacetate) 453 View
2 Cyclopentane 49.3 View
5 4-Methyl-1,3-pentadiene 75.6 View
8 2,2-Dimethylbutane 49.7 View
11 Heptane 98.4 View
14 2,4,4-Trimethyl-1-pentene 101.1 View
17 Octane 125.7 View
20 3-Ethyl-4-methylhexane 140 View
23 Decane 174.1 View
26 Tridecane 235.4 View
29 Pentadecane 270.6 View
32 Octadecane 316.7 View
35 Toluene 110.6 View
38 m-Xylene 139.1 View
41 alpha-Methylstyrene 163.5 View
44 1,2,4-Trimethylbenzene 169.2 View
47 Butylbenzene 183.3 View
50 p-Diethylbenzene 183.8 View
53 Pentylbenzene 202.2 View
56 1-Phenylheptane 233 View
59 2-Isopropylbiphenyl 270 View
62 Allyl alcohol 96.9 View
65 trans-2-Buten-1-ol 121.2 View
68 1-Butanol 117.7 View
71 t-Butyl alcohol 81.5 View
74 1-Pentanol 137.8 View
77 Cyclohexanol 161.1 View
80 Benzyl alcohol 205.4 View
83 2-Phenylethanol 218.9 View
86 2-Ethyl-1-hexanol 183.5 View
89 2-Butyl-1-octanol 252.2 View
92 m-Cresol 202.7 View
95 2-Naphtol 296 View
98 2-Phenylphenol 287 View
101 Ethyl methyl ether 6.6 View
104 Tetrahydrofuran 66 View
107 3,4-Dihydro-2H-pyran 86 View
110 2-Methyltetrahydrofuran 80 View
113 Butyl ethyl ether 92.3 View
116 Dibutyl ether 142 View
119 Dihexyl ether 226.2 View
122 Bis(2-ethyl hexyl) ether 269.4 View
125 Propionaldehyde 47.9 View
128 Butyraldehyde 74.8 View
131 1-Octanal 168 View
134 Methyl vinyl ketone 81.4 View
137 2-Pentanone 101.9 View
140 4-Methyl-3-penten-2-one 129.8 View
143 2-Heptanone 150.4 View
146 Acetophenone 202 View
149 2,6-Dimethyl-4-heptanone 168.2 View
152 Propionic acid 140.9 View
155 Pentanoic acid 185.5 View
158 Benzoic acid 250 View
160 Octanoic acid 32 View
164 Vinyl acetate 73.1 View
167 Propyl formate 81.5 View
170 Isopropenyl acetate 97.2 View
173 Ethyl propionate 99.1 View
176 Propyl acetate 101.6 View
179 Pentyl formate 132 View
182 Pentyl acetate 149.2 View
185 Butyl propionate 146.8 View
188 Cyclohexyl acetate 176.7 View
191 Ethyl benzoate 212.9 View
194 Butyl isovalerate 150 View
197 p-t-Pentylphenyl acetate 265 View
200 Propionitrile 97.4 View
203 Butyronitrile 117.9 View
206 Benzonitrile 191.1 View
209 Isopropylamine 32.4 View
212 s-Butylamine 63.5 View
215 Piperidine 105.6 View
218 2-Pentanamine 92 View
221 Dipropylamine 109.2 View
224 o-Toluidine 199.7 View
227 2,3-Dimethylaniline 221.5 View
230 Dibutylamine 159.6 View
233 Decylamine 217 View
236 Diphenylamine 302 View
239 2-Methylpyridine 128.5 View
242 N-Ethylacetamide 205 View
245 p-Acetotoluide 307 View
248 Nitroethane 115 View
251 Nitrobenzene 211 View
254 1-Nitronaphthalene 304 View
257 Butyl isocyanate 115 View
260 Ethanethiol 35 View
263 1-Pentanethiol 126.6 View
266 Phenylmethanethiol 195 View
269 1-Dodecanethiol 275 View
272 Diethyl sulfide 92.1 View
275 Dibutyl sulfide 188.9 View
278 Dibutyl sulfone 291 View
281 Butyl isothiocyanate 168 View
284 Allyl chloride 45.1 View
287 Chloroprene 59.4 View
290 2-Chlorobutane 68.3 View
293 1-Iodobutane 129.5 View
296 Bromobenzene 156.2 View
299 Iodobenzene 188.3 View
302 1-Chlorohexane 132.2 View
305 p-Bromotoluene 184.5 View
308 Benzyl chloride 179.3 View
311 3-Iodotoluene 191.6 View
314 1-Chloro-4-ethylbenzene 184.4 View
317 4-Bromobiphenyl 311.2 View
320 2-Chloroethanol 128.7 View
323 2-Chloropropanol 133.5 View
326 Ethyl chloroformate 92.5 View
329 2-Methoxyethanol 124.5 View
332 Succinonitrile 266 View
335 2-Chloroethyl acetate 143.9 View
338 2,2'-Dichlorodiethyl ether 178.6 View
341 3-(Methylthio)propionaldehyde 165 View
344 2-Ethoxyethanol 135.1 View
347 3-Methoxypropylamine 116.1 View
350 Diethylenetriamine 204 View
353 3-Ethoxypropionaldehyde 135 View
356 2-Methoxyethyl acetate 144.4 View
359 1-Chloro-2,4-dinitrobenzene 315 View
362 o-Dinitrobenzene 319 View
365 Ethyl acetyl glycolate 179 View
368 3-Isopropoxypropionitrile 187.8 View
371 2-Butoxyethanol 171.2 View
374 2-(2-Ethoxyethoxy)ethanol 195 View
377 4-Chlorophenyl isocyanate 204 View
380 Furfuryl acetate 183 View
383 Methyl salicylate 223.3 View
386 p-Phenetidine 249.9 View
389 2-Butoxyethyl acetate 188 View
392 Dimethyl phthalate 282.4 View
395 2-Chloro-4-t-pentylphenyl methyl ether 273 View
398 2-Biphenylyl 2-chloroethyl ether 322.8 View
3 Pentane 36.1 View
6 Cyclohexane 80.7 View
9 2,3-Dimethylbutane 58 View
12 2,4-Dimethylpentane 80.6 View
15 trans-1,4-Dimethylcyclohexane 119.4 View
18 2,2,4-Trimethylpentane 99.2 View
21 Dipentene 178 View
24 Undecane 195.9 View
27 1-Tetradecene 256.1 View
30 Hexadecane 286.5 View
33 Nonadecane 330.6 View
36 Styrene 145.2 View
39 Ethylbenzene 136.2 View
42 Cumene 152.4 View
45 Naphthalene 218 View
48 Isobutylbenzene 172.9 View
51 p-Cymene 177.3 View
54 Biphenyl 255.3 View
57 Anthracene 340 View
60 Methanol 64.7 View
63 1-Propanol 97.2 View
66 3-Buten-1-ol 111.7 View
69 2-Butanol 99.5 View
72 Cyclopentanol 140.9 View
75 Isopentyl alcohol 131.7 View
78 1-Hexanol 157.5 View
81 4-Methyl-cyclohexanol 171 View
84 1-Octanol 195.2 View
87 1-Nonanol 213.1 View
90 Phenol 181.8 View
93 p-Cresol 201.9 View
96 o-t-Pentylphenol 232.2 View
99 Nonylphenol 295 View
102 Ethyl vinyl ether 35.7 View
105 Diethyl ether 34.5 View
108 Tetrahydropyran 88 View
111 Isobutyl vinyl ether 83 View
114 Methoxybenzene 153.3 View
117 Diphenyl ether 259 View
120 Dibenzyl ether 297 View
123 Acetaldehyde 20.2 View
126 Crotonaldehyde 104 View
129 Isobutylaldehyde 64.4 View
132 2-Ethylhexanal 162.8 View
135 2-Butanone 79.5 View
138 2-Cyclohexen-1-one 175 View
141 2-Hexanone 127.2 View
144 4-Heptanone 144 View
147 2-Octanone 173.5 View
150 Acetic acid 117.8 View
153 Butyric acid 163.3 View
156 Hexanoic acid 205.7 View
159 Heptanoic acid 223 View
162 Ethyl formate 54.1 View
165 Methyl acrylate 30.2 View
168 Isopropyl formate 67.2 View
171 Ethyl acrylate 99.5 View
174 Methyl butyrate 102.5 View
177 Ethyl crotonate 138 View
180 Isobutyl acetate 116 View
183 Propyl butyrate 143.3 View
186 Methyl benzoate 199.5 View
189 Hexyl acetate 171.5 View
192 Benzyl acetate 214.9 View
195 Isopropyl benzoate 219 View
198 Benzyl benzoate 323.5 View
201 3-Butenenitrile 119 View
204 Pentanenitrile 141.3 View
207 Aziridine 55.6 View
210 Pyrrolidine 88 View
213 Isobutylamine 68 View
216 n-Methyl pyrrolidine 82.2 View
219 Aniline 184.6 View
222 Diisopropylamine 84 View
225 p-Toluidine 200 View
228 N,N-Dimethylaniline 193.5 View
231 Diisobutylamine 139.5 View
234 Dipentylamine 180 View
237 N,N-Dibutylaniline 269.5 View
240 2,4-Dimethylpyridine 158.3 View
243 N-Butylacetamide 235.5 View
246 N,N-Dibutylacetamide 246 View
249 1-Nitropropane 131.4 View
252 o-Nitrotoluene 221.7 View
255 2-Nitrobiphenyl 325 View
258 Phenyl isocyanate 162.5 View
261 1-Propanethiol 67.7 View
264 Thiophenol 169.1 View
267 1-Heptanethiol 176.9 View
270 Dimethyl sulfide 37.3 View
273 3-Methylthiophene 115.4 View
276 Di-tert-butyl sulfide 151 View
279 Methyl isothiocyanate 119 View
282 Phenyl isothiocyanate 221 View
285 1-Bromopropane 71 View
288 2-Methallyl chloride 72.2 View
291 Butyl chloride 78.5 View
294 2-Iodobutane 119 View
297 Chlorobenzene 132 View
300 Chlorocyclohexane 143.3 View
303 1-Iodohexane 179.5 View
306 o-Chlorotoluene 158.9 View
309 o-Fluorotoluene 114.4 View
312 1-Bromoheptane 180 View
315 1-Bromooctane 201 View
318 Dichloroacetyl chloride 109.5 View
321 Ethyl nitrate 87.1 View
324 Propionyl chloride 79.7 View
327 2,3-Dichloro-1-propanol 182 View
330 1-Amino-2-propanol 160 View
333 2,3-Butadione 87 View
336 S-Propyl chlorothioformate 155 View
339 1,4-Dioxane 101.4 View
342 Butyl nitrate 136.1 View
345 1,4-Butanediol 230 View
348 2-Amino-2-methyl-1-propanol 165.5 View
351 Ethyl cyanoacetate 204.8 View
354 Ethyl lactate 154.1 View
357 4-Methylmorpholine 115 View
360 o-Chloronitrobenzene 244.8 View
363 2,5-Hexanedione 191.4 View
369 4-Hydroxy-4-methyl-2-pentanone 167.9 View
372 2,5-Hexanediol 218 View
375 Triethylenetetramine 278 View
378 Benzoyl chloride 196.8 View
381 Triethylorthoformate 143 View
384 2,5-Dimethoxychlorobenzene 237 View
387 Octanoyl chloride 196 View
390 Dibutyl disulfide 231.2 View
393 Tripropylene glycol monomethyl ether 243.3 View
396 2-Butoxyethyl salicylate 411 View
399 Diallyl phthalate 298 View

Bibliography

  1. Tetteh, J.; Suzuki, T.; Metcalfe, E.; Howells, S. Quantitative Structure-Property Relationships for the Estimation of Boiling Point and Flash Point Using a Radial Basis Function Neural Network. Journal of Chemical Information and Modeling 1999, 39, 491-507. http://dx.doi.org/10.1021/ci980026y