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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 Tf: Flash point [°C]

ID Name Tf Details
1 Isoprene -54 View
4 1,4-Hexadiene -21.1 View
7 Hexane -23 View
10 Methylcyclohexane -4 View
13 4-Vinyl-1-cyclohexene 16.1 View
16 Ethylcyclohexane 35 View
19 Nonane 31 View
22 cis-Decalin 58 View
25 Dodecane 71 View
28 Tetradecane 100 View
31 Heptadecane 148 View
34 Benzene -11 View
37 o-Xylene 32 View
40 m-Vinyltoluene 51 View
43 Propylbenzene 47 View
46 Tetralin 71 View
49 o-Diethylbenzene 57.2 View
52 sec-Butylbenzene 52 View
55 1-Phenylhexane 83 View
58 1-Phenyloctane 107 View
61 Ethanol 13 View
64 2-Propanol 12 View
67 2-Methyl-2-propen-1-ol 33.3 View
70 Isobutyl alcohol 28 View
73 2,2-Dimethyl-1-propanol 37 View
76 t-Amyl alcohol 41 View
79 2-Hexanol 57.8 View
82 1-Heptanol 73 View
85 2-Octanol 87.8 View
88 1-Decanol 82 View
91 o-Cresol 81 View
94 4-Ethylphenol 103.9 View
97 p-t-Butyl-o-cresol 117.8 View
100 Dimethyl ether -41 View
103 2,3-Dimethyloxirane -15 View
106 Methyl propyl ether -20 View
109 Isopropyl vinyl ether -32 View
112 Dipropyl ether 21.1 View
115 Phenetole 62.8 View
118 Methyl p-t-pentylphenyl ether 98.9 View
121 Butyl p-t-pentylphenyl ether 135 View
124 2-Propenal -18.9 View
127 Methacrolein -15 View
130 Benzaldehyde 63 View
133 Acetone -20 View
136 Cyclopentanone 26 View
139 Cyclohexanone 44 View
142 4-Methyl-2-pentanone 18 View
145 5-Methyl-2-hexanone 36 View
148 2-Nonanone 60 View
151 Acrylic acid 54 View
154 Isobutyric acid 55.6 View
157 2-Methylvaleric acid 91.1 View
161 Methyl formate 110 View
163 Methyl acetate -10 View
166 Ethyl acetate -3 View
169 Methyl propionate -2 View
172 Butyl formate 18 View
175 Isopropyl acetate 2 View
178 Butyl acetate 24 View
181 Ethyl butyrate 24 View
184 Isopentyl acetate 25 View
187 Phenyl acetate 80 View
190 Isobutyl butyrate 50 View
193 Isopentyl butyrate 59 View
196 2-Ethylhexyl acetate 71 View
199 Acrylonitrile 0 View
202 Cyclopropanecarbonitrile 32.8 View
205 Hexanenitrile 43 View
208 Allylamine -29 View
211 Butylamine -1 View
214 Diethylamin -23 View
217 Pentylamine 4.4 View
220 Hexylamine 8.9 View
223 1,3-Dimethylbutylamine 12.8 View
226 Heptylamine 35 View
229 Octylamine 62.8 View
232 N,N-Diethylaniline 85 View
235 p-t-Pentylaniline 101.7 View
238 Pyridine 20 View
241 Quinoline 92 View
244 Acetoanilide 173 View
247 N-Butylacetanilide 141.1 View
250 2-Nitropropane 24 View
253 m-Nitrotoluene 106 View
256 Methyl isocyanate -18 View
259 Cyclohexyl isocyanate 48.9 View
262 1-Butanethiol 1.7 View
265 1-Hexanethiol 20.6 View
268 1-Octanethiol 68 View
271 Thiophene -1.1 View
274 Diallyl sulfide 46.1 View
277 Dipropyl sulfone 126 View
280 Allyl isothiocyanate 46.1 View
283 Ethyl chloride -43 View
286 Isopropyl chloride -32 View
289 1-Bromobutane 23.9 View
292 2-Fluoro-2-methylpropane -12.2 View
295 1-Bromopentane 31 View
298 Fluorobenzene -15 View
301 1-Bromohexane 57.2 View
304 o-Bromotoluene 78.9 View
307 m-Chlorotoluene 50.6 View
310 2-Iodotoluene 90 View
313 1-Iodoheptane 78.9 View
316 1-Chlorooctane 70 View
319 Acetyl chloride 4 View
322 N,N-Dimethylhydrazine -15 View
325 2-Chloropropionic acid 107.2 View
328 Propyl nitrate 20 View
331 2-(Methylamino)ethanol 73.9 View
334 Ethyl bromoacetate 47.8 View
337 Acetone cyanhydrin 74 View
340 1,4-Thioxane 42.2 View
343 1,2-Dimethoxyethane -1.7 View
346 Diethylene glycol 124 View
349 2-(2-Aminoethylamino)ethanol 129 View
352 2,4-Pentanedione 34 View
355 3-Ethoxypropionic acid 107.2 View
358 Bromopentafluorobenzene 87 View
361 2,4-Dichlorophenol 113.9 View
364 Ethyl acetoacetate 57.2 View
366 Adipic acid 196 View
367 Ethylene glycol diacetate 66.3 View
370 2-Ethoxyethyl acetate 47.2 View
373 1,2-Diethoxyethane 35 View
376 2-Chlorobenzotrifluoride 59 View
379 Salicylaldehyde 77.8 View
382 Phenacyl chloride 118 View
385 2-Phenoxyethanol 121.1 View
388 Bis[2-(2-chloroethoxy)ethyl] ether 121.1 View
391 Dibutoxymethane 60 View
394 Pentyl salicylate 132 View
397 Anthraquinone 185 View
400 Ethyl(o-(ethoxycarbonyl)-benzoyloxyacetate) 185 View
2 Cyclopentane -37 View
5 4-Methyl-1,3-pentadiene -34 View
8 2,2-Dimethylbutane -48 View
11 Heptane -1 View
14 2,4,4-Trimethyl-1-pentene -5 View
17 Octane 15 View
20 3-Ethyl-4-methylhexane 24 View
23 Decane 46 View
26 Tridecane 79 View
29 Pentadecane 132 View
32 Octadecane 165 View
35 Toluene 4 View
38 m-Xylene 27 View
41 alpha-Methylstyrene 53.9 View
44 1,2,4-Trimethylbenzene 44 View
47 Butylbenzene 59 View
50 p-Diethylbenzene 57 View
53 Pentylbenzene 65 View
56 1-Phenylheptane 95 View
59 2-Isopropylbiphenyl 140.6 View
62 Allyl alcohol 21 View
65 trans-2-Buten-1-ol 32.6 View
68 1-Butanol 29 View
71 t-Butyl alcohol 11 View
74 1-Pentanol 33 View
77 Cyclohexanol 68 View
80 Benzyl alcohol 93 View
83 2-Phenylethanol 102 View
86 2-Ethyl-1-hexanol 73 View
89 2-Butyl-1-octanol 110 View
92 m-Cresol 86 View
95 2-Naphtol 153 View
98 2-Phenylphenol 123.9 View
101 Ethyl methyl ether -37.2 View
104 Tetrahydrofuran -14 View
107 3,4-Dihydro-2H-pyran -18 View
110 2-Methyltetrahydrofuran -11.1 View
113 Butyl ethyl ether 4.4 View
116 Dibutyl ether 25 View
119 Dihexyl ether 77 View
122 Bis(2-ethyl hexyl) ether 112.8 View
125 Propionaldehyde -30 View
128 Butyraldehyde -6.7 View
131 1-Octanal 52 View
134 Methyl vinyl ketone -7 View
137 2-Pentanone 7.2 View
140 4-Methyl-3-penten-2-one 31 View
143 2-Heptanone 47 View
146 Acetophenone 77 View
149 2,6-Dimethyl-4-heptanone 49 View
152 Propionic acid 51 View
155 Pentanoic acid 88 View
158 Benzoic acid 121 View
160 Octanoic acid -19 View
164 Vinyl acetate -8 View
167 Propyl formate -3 View
170 Isopropenyl acetate 15.6 View
173 Ethyl propionate 12 View
176 Propyl acetate 12 View
179 Pentyl formate 26.7 View
182 Pentyl acetate 23.9 View
185 Butyl propionate 32 View
188 Cyclohexyl acetate 58 View
191 Ethyl benzoate 88 View
194 Butyl isovalerate 53 View
197 p-t-Pentylphenyl acetate 115.6 View
200 Propionitrile 2 View
203 Butyronitrile 16.7 View
206 Benzonitrile 71.7 View
209 Isopropylamine -17 View
212 s-Butylamine -9 View
215 Piperidine 16 View
218 2-Pentanamine -6.7 View
221 Dipropylamine 17 View
224 o-Toluidine 85 View
227 2,3-Dimethylaniline 97 View
230 Dibutylamine 40 View
233 Decylamine 99 View
236 Diphenylamine 152.8 View
239 2-Methylpyridine 26 View
242 N-Ethylacetamide 110 View
245 p-Acetotoluide 168 View
248 Nitroethane 28 View
251 Nitrobenzene 87.8 View
254 1-Nitronaphthalene 164 View
257 Butyl isocyanate 26.7 View
260 Ethanethiol -17 View
263 1-Pentanethiol 18.3 View
266 Phenylmethanethiol 70 View
269 1-Dodecanethiol 87.8 View
272 Diethyl sulfide -9.4 View
275 Dibutyl sulfide 76.7 View
278 Dibutyl sulfone 143 View
281 Butyl isothiocyanate 65.8 View
284 Allyl chloride -32 View
287 Chloroprene -20 View
290 2-Chlorobutane -15 View
293 1-Iodobutane 33 View
296 Bromobenzene 51 View
299 Iodobenzene 74 View
302 1-Chlorohexane 35 View
305 p-Bromotoluene 85 View
308 Benzyl chloride 67 View
311 3-Iodotoluene 82.2 View
314 1-Chloro-4-ethylbenzene 64 View
317 4-Bromobiphenyl 143.9 View
320 2-Chloroethanol 60 View
323 2-Chloropropanol 51.7 View
326 Ethyl chloroformate 16 View
329 2-Methoxyethanol 39 View
332 Succinonitrile 132.2 View
335 2-Chloroethyl acetate 66.1 View
338 2,2'-Dichlorodiethyl ether 55 View
341 3-(Methylthio)propionaldehyde 61.1 View
344 2-Ethoxyethanol 43.3 View
347 3-Methoxypropylamine 32.2 View
350 Diethylenetriamine 98 View
353 3-Ethoxypropionaldehyde 38 View
356 2-Methoxyethyl acetate 49 View
359 1-Chloro-2,4-dinitrobenzene 194 View
362 o-Dinitrobenzene 150 View
365 Ethyl acetyl glycolate 82 View
368 3-Isopropoxypropionitrile 68.3 View
371 2-Butoxyethanol 65.6 View
374 2-(2-Ethoxyethoxy)ethanol 94 View
377 4-Chlorophenyl isocyanate 110 View
380 Furfuryl acetate 85 View
383 Methyl salicylate 96 View
386 p-Phenetidine 116.1 View
389 2-Butoxyethyl acetate 71 View
392 Dimethyl phthalate 146 View
395 2-Chloro-4-t-pentylphenyl methyl ether 110 View
398 2-Biphenylyl 2-chloroethyl ether 160 View
3 Pentane -49 View
6 Cyclohexane -20 View
9 2,3-Dimethylbutane -29 View
12 2,4-Dimethylpentane -12.2 View
15 trans-1,4-Dimethylcyclohexane 11.1 View
18 2,2,4-Trimethylpentane -12 View
21 Dipentene 45 View
24 Undecane 60 View
27 1-Tetradecene 110 View
30 Hexadecane 135 View
33 Nonadecane 166 View
36 Styrene 32 View
39 Ethylbenzene 15 View
42 Cumene 36 View
45 Naphthalene 79 View
48 Isobutylbenzene 55 View
51 p-Cymene 47 View
54 Biphenyl 113 View
57 Anthracene 121 View
60 Methanol 11 View
63 1-Propanol 15 View
66 3-Buten-1-ol 37.8 View
69 2-Butanol 24 View
72 Cyclopentanol 51 View
75 Isopentyl alcohol 43 View
78 1-Hexanol 60 View
81 4-Methyl-cyclohexanol 70 View
84 1-Octanol 81 View
87 1-Nonanol 75 View
90 Phenol 79 View
93 p-Cresol 86 View
96 o-t-Pentylphenol 103.9 View
99 Nonylphenol 140.6 View
102 Ethyl vinyl ether -18 View
105 Diethyl ether -45 View
108 Tetrahydropyran -20 View
111 Isobutyl vinyl ether -9 View
114 Methoxybenzene 51 View
117 Diphenyl ether 115 View
120 Dibenzyl ether 135 View
123 Acetaldehyde -27 View
126 Crotonaldehyde 13 View
129 Isobutylaldehyde -18.3 View
132 2-Ethylhexanal 44 View
135 2-Butanone -9 View
138 2-Cyclohexen-1-one 34 View
141 2-Hexanone 35 View
144 4-Heptanone 49 View
147 2-Octanone 62 View
150 Acetic acid 39 View
153 Butyric acid 77 View
156 Hexanoic acid 104 View
159 Heptanoic acid 112 View
162 Ethyl formate -20 View
165 Methyl acrylate 6 View
168 Isopropyl formate -6 View
171 Ethyl acrylate 15.6 View
174 Methyl butyrate 14 View
177 Ethyl crotonate 2.2 View
180 Isobutyl acetate 18 View
183 Propyl butyrate 37 View
186 Methyl benzoate 83 View
189 Hexyl acetate 45 View
192 Benzyl acetate 90.6 View
195 Isopropyl benzoate 98.9 View
198 Benzyl benzoate 148 View
201 3-Butenenitrile 21 View
204 Pentanenitrile 40.6 View
207 Aziridine -11.1 View
210 Pyrrolidine 2.8 View
213 Isobutylamine -9 View
216 n-Methyl pyrrolidine -13.9 View
219 Aniline 70 View
222 Diisopropylamine -1 View
225 p-Toluidine 87 View
228 N,N-Dimethylaniline 62.8 View
231 Diisobutylamine 29 View
234 Dipentylamine 51 View
237 N,N-Dibutylaniline 110 View
240 2,4-Dimethylpyridine 37.2 View
243 N-Butylacetamide 115.6 View
246 N,N-Dibutylacetamide 107.2 View
249 1-Nitropropane 35.6 View
252 o-Nitrotoluene 106 View
255 2-Nitrobiphenyl 179 View
258 Phenyl isocyanate 55.6 View
261 1-Propanethiol -20.6 View
264 Thiophenol 50.6 View
267 1-Heptanethiol 41 View
270 Dimethyl sulfide -36 View
273 3-Methylthiophene 11 View
276 Di-tert-butyl sulfide 48 View
279 Methyl isothiocyanate 32.2 View
282 Phenyl isothiocyanate 87.8 View
285 1-Bromopropane 25 View
288 2-Methallyl chloride -12 View
291 Butyl chloride -9.4 View
294 2-Iodobutane 28 View
297 Chlorobenzene 29 View
300 Chlorocyclohexane 32 View
303 1-Iodohexane 61 View
306 o-Chlorotoluene 47 View
309 o-Fluorotoluene 12.8 View
312 1-Bromoheptane 60.6 View
315 1-Bromooctane 78.3 View
318 Dichloroacetyl chloride 66.1 View
321 Ethyl nitrate 10 View
324 Propionyl chloride 12 View
327 2,3-Dichloro-1-propanol 93.3 View
330 1-Amino-2-propanol 77.2 View
333 2,3-Butadione 26.7 View
336 S-Propyl chlorothioformate 62.8 View
339 1,4-Dioxane 12 View
342 Butyl nitrate 36.1 View
345 1,4-Butanediol 121.1 View
348 2-Amino-2-methyl-1-propanol 67.2 View
351 Ethyl cyanoacetate 110 View
354 Ethyl lactate 46 View
357 4-Methylmorpholine 23.9 View
360 o-Chloronitrobenzene 127 View
363 2,5-Hexanedione 79 View
369 4-Hydroxy-4-methyl-2-pentanone 58 View
372 2,5-Hexanediol 110 View
375 Triethylenetetramine 135 View
378 Benzoyl chloride 72 View
381 Triethylorthoformate 30 View
384 2,5-Dimethoxychlorobenzene 117.2 View
387 Octanoyl chloride 82 View
390 Dibutyl disulfide 93.3 View
393 Tripropylene glycol monomethyl ether 121 View
396 2-Butoxyethyl salicylate 157.2 View
399 Diallyl phthalate 165.6 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