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]

IDNameTbDetails
1Isoprene34.1View
41,4-Hexadiene66.1View
7Hexane68.7View
10Methylcyclohexane101.1View
134-Vinyl-1-cyclohexene128View
16Ethylcyclohexane132View
19Nonane150.8View
22cis-Decalin195.8View
25Dodecane216.3View
28Tetradecane253.6View
31Heptadecane302.2View
34Benzene80.1View
37o-Xylene144.4View
40m-Vinyltoluene172.2View
43Propylbenzene159.2View
46Tetralin207.6View
49o-Diethylbenzene183.3View
52sec-Butylbenzene173.4View
551-Phenylhexane226View
581-Phenyloctane262View
61Ethanol78.3View
642-Propanol82.4View
672-Methyl-2-propen-1-ol113.9View
70Isobutyl alcohol108View
732,2-Dimethyl-1-propanol113.5View
76t-Amyl alcohol102.3View
792-Hexanol139.8View
821-Heptanol175.8View
852-Octanol180View
881-Decanol230.2View
91o-Cresol191View
944-Ethylphenol219View
97p-t-Butyl-o-cresol287.5View
100Dimethyl ether-24.9View
1032,3-Dimethyloxirane65View
106Methyl propyl ether38.9View
109Isopropyl vinyl ether56View
112Dipropyl ether90.6View
115Phenetole170View
118Methyl p-t-pentylphenyl ether238.9View
121Butyl p-t-pentylphenyl ether285View
1242-Propenal52.7View
127Methacrolein69View
130Benzaldehyde178View
133Acetone56.3View
136Cyclopentanone130.7View
139Cyclohexanone156View
1424-Methyl-2-pentanone116.7View
1455-Methyl-2-hexanone145.6View
1482-Nonanone195.3View
151Acrylic acid140.5View
154Isobutyric acid154.5View
1572-Methylvaleric acid200.5View
161Methyl formate239.3View
163Methyl acetate56.3View
166Ethyl acetate77.1View
169Methyl propionate79.7View
172Butyl formate106.8View
175Isopropyl acetate89.5View
178Butyl acetate126.1View
181Ethyl butyrate121.6View
184Isopentyl acetate142View
187Phenyl acetate195.7View
190Isobutyl butyrate157.2View
193Isopentyl butyrate177.8View
1962-Ethylhexyl acetate198View
199Acrylonitrile77.4View
202Cyclopropanecarbonitrile135View
205Hexanenitrile163.6View
208Allylamine56.5View
211Butylamine77.9View
214Diethylamin56.3View
217Pentylamine104View
220Hexylamine132.8View
2231,3-Dimethylbutylamine167.5View
226Heptylamine155View
229Octylamine176View
232N,N-Diethylaniline217.1View
235p-t-Pentylaniline260View
238Pyridine115.5View
241Quinoline237.1View
244Acetoanilide304View
247N-Butylacetanilide279View
2502-Nitropropane120.1View
253m-Nitrotoluene232.6View
256Methyl isocyanate38View
259Cyclohexyl isocyanate169View
2621-Butanethiol98.5View
2651-Hexanethiol152.7View
2681-Octanethiol199View
271Thiophene84View
274Diallyl sulfide138View
277Dipropyl sulfone270View
280Allyl isothiocyanate152.1View
283Ethyl chloride12.3View
286Isopropyl chloride34.8View
2891-Bromobutane101.6View
2922-Fluoro-2-methylpropane12.1View
2951-Bromopentane129.6View
298Fluorobenzene84.7View
3011-Bromohexane156View
304o-Bromotoluene181.8View
307m-Chlorotoluene161.7View
3102-Iodotoluene211View
3131-Iodoheptane204View
3161-Chlorooctane181.5View
319Acetyl chloride50.9View
322N,N-Dimethylhydrazine63View
3252-Chloropropionic acid185.2View
328Propyl nitrate110.6View
3312-(Methylamino)ethanol169.5View
334Ethyl bromoacetate158.8View
337Acetone cyanhydrin209View
3401,4-Thioxane148.9View
3431,2-Dimethoxyethane84.7View
346Diethylene glycol245View
3492-(2-Aminoethylamino)ethanol238.9View
3522,4-Pentanedione140.5View
3553-Ethoxypropionic acid218.9View
358Bromopentafluorobenzene137View
3612,4-Dichlorophenol209.5View
364Ethyl acetoacetate180.4View
366Adipic acid354.8View
367Ethylene glycol diacetate190.5View
3702-Ethoxyethyl acetate156View
3731,2-Diethoxyethane124View
3762-Chlorobenzotrifluoride152.1View
379Salicylaldehyde195View
382Phenacyl chloride244.5View
3852-Phenoxyethanol244.7View
388Bis[2-(2-chloroethoxy)ethyl] ether251View
391Dibutoxymethane177View
394Pentyl salicylate266.7View
397Anthraquinone379.8View
400Ethyl(o-(ethoxycarbonyl)-benzoyloxyacetate)453View
2Cyclopentane49.3View
54-Methyl-1,3-pentadiene75.6View
82,2-Dimethylbutane49.7View
11Heptane98.4View
142,4,4-Trimethyl-1-pentene101.1View
17Octane125.7View
203-Ethyl-4-methylhexane140View
23Decane174.1View
26Tridecane235.4View
29Pentadecane270.6View
32Octadecane316.7View
35Toluene110.6View
38m-Xylene139.1View
41alpha-Methylstyrene163.5View
441,2,4-Trimethylbenzene169.2View
47Butylbenzene183.3View
50p-Diethylbenzene183.8View
53Pentylbenzene202.2View
561-Phenylheptane233View
592-Isopropylbiphenyl270View
62Allyl alcohol96.9View
65trans-2-Buten-1-ol121.2View
681-Butanol117.7View
71t-Butyl alcohol81.5View
741-Pentanol137.8View
77Cyclohexanol161.1View
80Benzyl alcohol205.4View
832-Phenylethanol218.9View
862-Ethyl-1-hexanol183.5View
892-Butyl-1-octanol252.2View
92m-Cresol202.7View
952-Naphtol296View
982-Phenylphenol287View
101Ethyl methyl ether6.6View
104Tetrahydrofuran66View
1073,4-Dihydro-2H-pyran86View
1102-Methyltetrahydrofuran80View
113Butyl ethyl ether92.3View
116Dibutyl ether142View
119Dihexyl ether226.2View
122Bis(2-ethyl hexyl) ether269.4View
125Propionaldehyde47.9View
128Butyraldehyde74.8View
1311-Octanal168View
134Methyl vinyl ketone81.4View
1372-Pentanone101.9View
1404-Methyl-3-penten-2-one129.8View
1432-Heptanone150.4View
146Acetophenone202View
1492,6-Dimethyl-4-heptanone168.2View
152Propionic acid140.9View
155Pentanoic acid185.5View
158Benzoic acid250View
160Octanoic acid32View
164Vinyl acetate73.1View
167Propyl formate81.5View
170Isopropenyl acetate97.2View
173Ethyl propionate99.1View
176Propyl acetate101.6View
179Pentyl formate132View
182Pentyl acetate149.2View
185Butyl propionate146.8View
188Cyclohexyl acetate176.7View
191Ethyl benzoate212.9View
194Butyl isovalerate150View
197p-t-Pentylphenyl acetate265View
200Propionitrile97.4View
203Butyronitrile117.9View
206Benzonitrile191.1View
209Isopropylamine32.4View
212s-Butylamine63.5View
215Piperidine105.6View
2182-Pentanamine92View
221Dipropylamine109.2View
224o-Toluidine199.7View
2272,3-Dimethylaniline221.5View
230Dibutylamine159.6View
233Decylamine217View
236Diphenylamine302View
2392-Methylpyridine128.5View
242N-Ethylacetamide205View
245p-Acetotoluide307View
248Nitroethane115View
251Nitrobenzene211View
2541-Nitronaphthalene304View
257Butyl isocyanate115View
260Ethanethiol35View
2631-Pentanethiol126.6View
266Phenylmethanethiol195View
2691-Dodecanethiol275View
272Diethyl sulfide92.1View
275Dibutyl sulfide188.9View
278Dibutyl sulfone291View
281Butyl isothiocyanate168View
284Allyl chloride45.1View
287Chloroprene59.4View
2902-Chlorobutane68.3View
2931-Iodobutane129.5View
296Bromobenzene156.2View
299Iodobenzene188.3View
3021-Chlorohexane132.2View
305p-Bromotoluene184.5View
308Benzyl chloride179.3View
3113-Iodotoluene191.6View
3141-Chloro-4-ethylbenzene184.4View
3174-Bromobiphenyl311.2View
3202-Chloroethanol128.7View
3232-Chloropropanol133.5View
326Ethyl chloroformate92.5View
3292-Methoxyethanol124.5View
332Succinonitrile266View
3352-Chloroethyl acetate143.9View
3382,2'-Dichlorodiethyl ether178.6View
3413-(Methylthio)propionaldehyde165View
3442-Ethoxyethanol135.1View
3473-Methoxypropylamine116.1View
350Diethylenetriamine204View
3533-Ethoxypropionaldehyde135View
3562-Methoxyethyl acetate144.4View
3591-Chloro-2,4-dinitrobenzene315View
362o-Dinitrobenzene319View
365Ethyl acetyl glycolate179View
3683-Isopropoxypropionitrile187.8View
3712-Butoxyethanol171.2View
3742-(2-Ethoxyethoxy)ethanol195View
3774-Chlorophenyl isocyanate204View
380Furfuryl acetate183View
383Methyl salicylate223.3View
386p-Phenetidine249.9View
3892-Butoxyethyl acetate188View
392Dimethyl phthalate282.4View
3952-Chloro-4-t-pentylphenyl methyl ether273View
3982-Biphenylyl 2-chloroethyl ether322.8View
3Pentane36.1View
6Cyclohexane80.7View
92,3-Dimethylbutane58View
122,4-Dimethylpentane80.6View
15trans-1,4-Dimethylcyclohexane119.4View
182,2,4-Trimethylpentane99.2View
21Dipentene178View
24Undecane195.9View
271-Tetradecene256.1View
30Hexadecane286.5View
33Nonadecane330.6View
36Styrene145.2View
39Ethylbenzene136.2View
42Cumene152.4View
45Naphthalene218View
48Isobutylbenzene172.9View
51p-Cymene177.3View
54Biphenyl255.3View
57Anthracene340View
60Methanol64.7View
631-Propanol97.2View
663-Buten-1-ol111.7View
692-Butanol99.5View
72Cyclopentanol140.9View
75Isopentyl alcohol131.7View
781-Hexanol157.5View
814-Methyl-cyclohexanol171View
841-Octanol195.2View
871-Nonanol213.1View
90Phenol181.8View
93p-Cresol201.9View
96o-t-Pentylphenol232.2View
99Nonylphenol295View
102Ethyl vinyl ether35.7View
105Diethyl ether34.5View
108Tetrahydropyran88View
111Isobutyl vinyl ether83View
114Methoxybenzene153.3View
117Diphenyl ether259View
120Dibenzyl ether297View
123Acetaldehyde20.2View
126Crotonaldehyde104View
129Isobutylaldehyde64.4View
1322-Ethylhexanal162.8View
1352-Butanone79.5View
1382-Cyclohexen-1-one175View
1412-Hexanone127.2View
1444-Heptanone144View
1472-Octanone173.5View
150Acetic acid117.8View
153Butyric acid163.3View
156Hexanoic acid205.7View
159Heptanoic acid223View
162Ethyl formate54.1View
165Methyl acrylate30.2View
168Isopropyl formate67.2View
171Ethyl acrylate99.5View
174Methyl butyrate102.5View
177Ethyl crotonate138View
180Isobutyl acetate116View
183Propyl butyrate143.3View
186Methyl benzoate199.5View
189Hexyl acetate171.5View
192Benzyl acetate214.9View
195Isopropyl benzoate219View
198Benzyl benzoate323.5View
2013-Butenenitrile119View
204Pentanenitrile141.3View
207Aziridine55.6View
210Pyrrolidine88View
213Isobutylamine68View
216n-Methyl pyrrolidine82.2View
219Aniline184.6View
222Diisopropylamine84View
225p-Toluidine200View
228N,N-Dimethylaniline193.5View
231Diisobutylamine139.5View
234Dipentylamine180View
237N,N-Dibutylaniline269.5View
2402,4-Dimethylpyridine158.3View
243N-Butylacetamide235.5View
246N,N-Dibutylacetamide246View
2491-Nitropropane131.4View
252o-Nitrotoluene221.7View
2552-Nitrobiphenyl325View
258Phenyl isocyanate162.5View
2611-Propanethiol67.7View
264Thiophenol169.1View
2671-Heptanethiol176.9View
270Dimethyl sulfide37.3View
2733-Methylthiophene115.4View
276Di-tert-butyl sulfide151View
279Methyl isothiocyanate119View
282Phenyl isothiocyanate221View
2851-Bromopropane71View
2882-Methallyl chloride72.2View
291Butyl chloride78.5View
2942-Iodobutane119View
297Chlorobenzene132View
300Chlorocyclohexane143.3View
3031-Iodohexane179.5View
306o-Chlorotoluene158.9View
309o-Fluorotoluene114.4View
3121-Bromoheptane180View
3151-Bromooctane201View
318Dichloroacetyl chloride109.5View
321Ethyl nitrate87.1View
324Propionyl chloride79.7View
3272,3-Dichloro-1-propanol182View
3301-Amino-2-propanol160View
3332,3-Butadione87View
336S-Propyl chlorothioformate155View
3391,4-Dioxane101.4View
342Butyl nitrate136.1View
3451,4-Butanediol230View
3482-Amino-2-methyl-1-propanol165.5View
351Ethyl cyanoacetate204.8View
354Ethyl lactate154.1View
3574-Methylmorpholine115View
360o-Chloronitrobenzene244.8View
3632,5-Hexanedione191.4View
3694-Hydroxy-4-methyl-2-pentanone167.9View
3722,5-Hexanediol218View
375Triethylenetetramine278View
378Benzoyl chloride196.8View
381Triethylorthoformate143View
3842,5-Dimethoxychlorobenzene237View
387Octanoyl chloride196View
390Dibutyl disulfide231.2View
393Tripropylene glycol monomethyl ether243.3View
3962-Butoxyethyl salicylate411View
399Diallyl phthalate298View

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