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

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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