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

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. https://doi.org/10.1021/ci980026y

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.

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