Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.

460 compounds

ID	Name	Details
1	formaldehyde	View
2	1,2-propanediol i	View
3	diethyl ether	View
4	monomethylhydrazine	View
5	aniline	View
6	ethanol	View
7	formic acid	View
8	acetic acid	View
9	methanol	View
10	2-propanol	View
11	2-propanone	View
12	trichloromethane	View
13	1-propanol	View
14	1-butanol	View
15	1-pentanol	View
16	benzene	View
17	1,1,1-trichloroethane	View
18	bromomethane	View
19	ethane	View
20	ethene	View
21	ethyne	View
22	chloromethane	View
23	methylamine	View
24	hydrogen cyanide	View
25	methanethiol	View
26	1-bromoethane	View
27	propane	View
28	1-propyne	View
29	1-chloroethane	View
30	1-chloroethene	View
31	1-fluoroethene	View
32	ethylamine	View
33	acetaldehyde	View
34	ethanethiol	View
35	dichloromethane	View
36	difluoromethane	View
37	dimethyl sulfide	View
38	cyclopropane	View
39	epoxyethane	View
40	2-methylpropane	View
41	2-chloropropane	View
42	2-propanethiol	View
43	1,1-dichloroethane	View
44	1,1-dichloroethene	View
45	acetyl chloride	View
46	1,1-difluoroethane	View
47	1,1-difluoroethene	View
48	dichloro-fluoromethane	View
49	chloro-difluoromethane	View
50	trifluoromethane	View
51	trimethyl-amine	View
52	1,2-epoxypropane	View
53	2-methyl-2-propanol	View
54	2-methyl-2-propanethiol	View
55	1-chloro-1,1-difluoroethane	View
56	2,2-dimethylbutane	View
57	1-chloro-2,2,2-trifluoroethane	View
58	t-butyl hydroperoxide	View
59	3,3-dimethyl-2-butanone	View
60	2,2-dimethoxypropane	View
61	triethyl phosphate	View
62	2-methylbutane	View
63	2-methyl-1,3-butadiene	View
64	2-methyl-1-propanal	View
65	methacrolein	View
66	1,2-dichloropropane	View
67	2-butanone	View
68	methyl vinyl ketone	View
69	methylglyoxal	View
70	1,1,2-trichloroethane	View
71	1,1,2-trichloroethene	View
72	propionic acid	View
73	methyl acetate	View
74	nitroethane i	View
75	2,3-dimethylbutane	View
76	isobutyric acid	View
77	1,1,2,2-tetrachloroethane	View
78	camphene	View
79	alpha-pinene	View
80	acenaphthene	View
81	phenanthrene	View
82	1-nitronaphthalene i	View
83	fluorene	View
84	o-nitrotoluene i	View
85	o-nitrophenol i	View
86	1-methylnaphthalene	View
87	naphthalene	View
88	2-methylnaphthalene	View
89	biphenyl	View
90	1,2-dimethylbenzene	View
91	o-cresol	View
92	o-dichlorobenzene	View
93	1,2,4-trimethylbenzene	View
94	3,4-dimethylphenol	View
95	toluene-2,4-diamine	View
96	2,5-dimethylphenol	View
97	3-methylpentane	View
98	1,2,3-trichloropropane	View
99	3-pentanone	View
100	cyclopentanol	View
101	t-butylbenzene	View
102	benzotrifluoride	View
103	4-chlorobenzotrifluoride	View
104	isopropylbenzene	View
105	alpha-methylstyrene	View
106	acetophenone	View
107	nitrobenzene i	View
108	m-nitrotoluene i	View
109	p-menthane	View
110	alpha-phellandrene	View
111	gamma-terpinene	View
112	alpha-terpinene	View
113	4-methylisopropylbenzene i	View
114	2-diethylaminoethanol i	View
115	ethylbenzene	View
116	phenylethene	View
117	benzyl chloride	View
118	benzonitrile	View
119	benzyl alcohol	View
120	benzaldehyde	View
121	methoxybenzene	View
122	propylbenzene	View
123	ethyl propionate	View
124	2-butyl acetate	View
125	ethyl butyrate	View
126	propyl butyrate	View
127	2,4-dimethylphenol	View
128	propyl propionate	View
129	1,4-dimethylbenzene	View
130	p-cresol	View
131	p-dichlorobenzene	View
132	p-chloroaniline	View
133	1,2-epoxybutane	View
134	1-chloro-2,3-epoxypropane	View
135	1,2-dibromoethane	View
136	n-butane	View
137	1-butene	View
138	1,3-butadiene	View
139	1-butyne	View
140	acrolein	View
141	propanethiol	View
142	3-chloro-1-propene	View
143	1,2-dichloroethane	View
144	2-chloroethanol	View
145	propionitrile	View
146	acrylonitrile	View
147	1,2-ethanediol	View
148	glyoxal	View
149	methoxyethene	View
150	methyl formate	View
151	2-methylpentane	View
152	2-pentanone	View
153	butyric acid	View
154	2-(dimethyl-amino)-ethanol	View
155	1-nitropropane i	View
156	2,4-dimethylpentane	View
157	4-methyl-2-pentanone	View
158	4-methyl-2-pentanol	View
159	isopropyl acetate	View
160	1,3-dimethylbenzene	View
161	m-cresol	View
162	1,3,5-trimethylbenzene	View
163	3,5-dimethylphenol	View
164	2,6-dimethyl-4-heptanone	View
165	bromobenzene	View
166	methylcyclohexane	View
167	methylbenzene	View
168	chlorobenzene	View
169	cyclohexanone	View
170	phenol	View
171	thiophenol	View
172	1-propyl acetate	View
173	n-pentane	View
174	1-pentene	View
175	butanethiol	View
176	2-methoxyethanol	View
177	ethyl formate	View
178	ethyl nitrite	View
179	pyrrole i	View
180	tetrahydrofuran	View
181	furan	View
182	tetrahydrothiophene	View
183	thiophene	View
184	2,5-hexanedione	View
185	isobutyl acetate	View
186	2-heptanone	View
187	n-hexane	View
188	1-pentanal	View
189	propyl formate	View
190	2-ethoxyethanol	View
191	cyclohexane	View
192	cyclohexene	View
193	pyridine	View
194	1,3,5-trioxane	View
195	2-octanone	View
196	2-ethoxyethyl acetate	View
197	1-hexanol	View
198	pentane-1,5-dial	View
199	3-ethoxy-1-propanol	View
200	dipropyl ether	View
201	2-hydroxyethyl ether	View
202	dipropyl sulfide	View
203	n-octane	View
204	1-heptanol	View
205	2-butoxyethanol	View
206	n-nonane	View
207	2-methoxyethyl ether	View
208	2-ethoxyethyl ether	View
209	n-dodecane	View
210	1-propene	View
211	dimethyl ether	View
212	2-methyl-1-propene	View
213	hydroxyacetone	View
214	tetralin	View
215	anthracene	View
216	1,2,4-trichlorobenzene	View
217	2,4-dichlorophenol	View
218	cyclopentanone	View
219	bicyclo[2.2.1]hepta-2,5-diene	View
220	N,N-dimethyl-aniline	View
221	myrcene	View
222	propionaldehyde	View
223	2,4-pentanedione i	View
224	butanal	View
225	crotonaldehyde i	View
226	butyl acetate	View
227	1,4-dioxane	View
228	n-decane	View
229	dimethyl-amine	View
230	2-amino-2-methyl-1-propanol	View
231	2,2-diethoxypropane	View
232	1,1,2,2-tetrachloroethene	View
233	beta-pinene	View
234	1,4-naphthoquinone i	View
235	limonene	View
236	glycolaldehyde	View
237	ethyl acetate	View
238	1,3-dichloropropane	View
239	cyclopentene	View
240	tetrahydropyran	View
241	n-heptane	View
242	dibutyl ether	View
243	aziridine	View
244	O,O,O-trimethyl phosphorothioate	View
245	O,O,S-trimethyl phosphorothioate	View
246	cis-1,2-dichloroethene	View
247	trans-1,2-dichloroethene	View
248	acenaphthylene	View
249	2,3-benzofuran	View
250	bicyclo[2.2.1]heptane	View
251	bicyclo[2.2.2]octane	View
252	adamantane i	View
253	cyclobutane	View
254	cyclopentane	View
255	imidazole i	View
256	oxazole	View
257	thiazole i	View
258	1,3,5-triazine	View
259	cycloheptane	View
260	cyclooctane	View
261	hydrazine	View
262	1,1-dichloro-2,2,2-trifluoroethane	View
263	diethyl sulfide	View
264	1-fluoroethane	View
265	1,1,1,2,2-pentafluoroethane	View
266	1,1,2,2-tetrafluoroethane	View
267	hexafluorobenzene	View
268	1,1,1-trifluoroethane	View
269	1,1,2-trifluoroethane	View
270	methyl trifluoroacetate	View
271	1,3-butadiyne	View
272	cyanogen	View
273	fluorobenzene	View
274	diethoxymethane	View
275	propadiene	View
276	ketene	View
277	2,2-dimethylpropane	View
278	2,2,3-trimethylbutane	View
279	cis-bicyclo[4.4.0]decane	View
280	trans-bicyclo[4.4.0]decane	View
281	1,4-benzodioxan	View
282	indane	View
283	2,3-dihydrobenzofuran	View
284	bicyclo[2.2.1]hept-2-ene	View
285	2-butyne	View
286	1,3-dioxane	View
287	trimethyl phosphate	View
288	2-methyl-2-butene	View
289	2-methyl-1-propanethiol	View
290	2-butanethiol	View
291	2,3-dimethyl-1,3-butadiene	View
292	1,2,3-trimethylbenzene	View
293	2,3-dimethyl phenol	View
294	1-chloropropane	View
295	2-methyl-2-propyl nitrite	View
296	2,2,4-trimethylpentane	View
297	3-methyl-1-butanethiol	View
298	m-dichlorobenzene	View
299	2-methyl-1-propyl nitrite	View
300	2-methylpropyl nitrate i	View
301	propyl nitrite	View
302	butyl nitrite	View
303	1,3,5-cycloheptatriene	View
304	methyl propionate	View
305	beta-phellandrene	View
306	1,1-dibromoethane	View
307	3,3-dimethyl-1-butene	View
308	3-methyl-1-butene	View
309	2-methyl-1-butene	View
310	2,3-dimethyl-2-butene	View
311	2-methyl-3-pentanone	View
312	2,3,4-trimethylpentane	View
313	2,4-dimethyl-3-pentanone	View
314	1,4-dimethylnaphthalene	View
315	2,3-dichlorophenol	View
316	2,6-dimethylphenol	View
317	2,3-dimethylnaphthalene	View
318	2-nitronaphthalene i	View
319	3-pentanol	View
320	terpinolene	View
321	3-hexanone	View
322	cis-2-butene	View
323	1,2-butadiene	View
324	3-methyl-1-butanal	View
325	1-methylcyclohexene	View
326	iodobenzene	View
327	2-hexanone	View
328	1,4-pentadiene	View
329	1,2-pentadiene	View
330	1-hexene	View
331	1,5-hexadiene	View
332	trans-1,3-hexadiene i	View
333	1,3-cyclohexadiene	View
334	1-heptene	View
335	butyl formate	View
336	oxepane	View
337	fluoromethane	View
338	1-bromoethene	View
339	chlorofluoromethane	View
340	2,2-dichloropropane	View
341	2,2,3,3-tetramethylbutane	View
342	3-methyl-1,2-butadiene	View
343	dimethylketene	View
344	methyl nitrate i	View
345	3-methyl-2-butanol	View
346	1-ethyl-2-methylbenzene	View
347	1-ethyl-3-methylbenzene	View
348	N,N'-diphenyl-methylenediamine	View
349	1-ethyl-4-methylbenzene	View
350	methyl butyrate	View
351	trans-2-butene i	View
352	1,2-difluoroethane	View
353	ethyl methyl sulfide	View
354	dimethyl disulfide	View
355	2-methyl-2-pentene	View
356	ethyl nitrate i	View
357	2-hexanol	View
358	1-nitrobutane i	View
359	n-propyl nitrate i	View
360	1-pentyne	View
361	cis-2-pentene	View
362	2,5-dimethyl-1,5-hexadiene	View
363	1-nitropentane i	View
364	methyl-butyl-ether	View
365	1,4-cyclohexadiene	View
366	iso-butyl ether	View
367	ethyl butyl ether	View
368	cycloheptene	View
369	n-tridecane	View
370	2,2-dimethyl-1-propanal	View
371	ethyl tert-butyl ether	View
372	trans-2-pentene	View
373	trans-4-methyl-2-pentene i	View
374	trans-4,4-dimethyl-2-pentene i	View
375	1-hexyne	View
376	2-decanone	View
377	dipentyl ether	View
378	bicyclo[3.3.0]octane	View
379	2-methyl-1-pentene	View
380	2-methyl-1,4-pentadiene	View
381	2,5-dimethyl-2,4-hexadiene i	View
382	1,1,1,2-tetrafluoroethane	View
383	trans-3-hexene-2,5-dione	View
384	trans-1,3,5-hexatriene	View
385	2-nonanone	View
386	trans-beta-methylstyrene i	View
387	sec-butyl nitrite	View
388	2,2-dimethylpropyl nitrate i	View
389	4-methyl-1,3-pentadiene	View
390	n-butyl nitrate i	View
391	3-methylfuran i	View
392	bicyclo[2.2.2]oct-2-ene	View
393	tert-amyl methyl ether	View
394	2,3,5-trimethylhexane	View
395	n-undecane	View
396	4-methyl-1,3-dioxane	View
397	cyclobutanone	View
398	cis-1,3-pentadiene	View
399	tert-butyl methyl ether	View
400	1,2-dichloro-1,1-difluoroethane	View
401	2-propyl nitrate i	View
402	1,4-dichloronaphthalene	View
403	2-(chloromethyl)-3-chloro-1-propene	View
404	2-methyl-1-butanethiol	View
405	trans-1,3-Pentadiene	View
406	o-chlorobiphenyl	View
407	m-chlorobiphenyl	View
408	p-chlorobiphenyl	View
409	cyclohexyl nitrate i	View
410	4-methyloctane	View
411	dihydromyrcene i	View
412	3-methoxy-1-butanol	View
413	cis-1,3,5-hexatriene	View
414	1-chloro-1,2,2,2-tetrafluoroethane	View
415	O,O,S-trimethyl phosphorodithioate	View
416	methyl hydroperoxide	View
417	1,1,3-trimethylcyclohexane	View
418	2-methyloctane	View
419	trans-bicyclo[4.3.0]nonane	View
420	cis-beta-ocimene	View
421	isopropyl-cyclopropane	View
422	diethyl-hydroxylamine	View
423	trans-beta-ocimene i	View
424	2-methyl-1,5-hexadiene	View
425	1,3-cycloheptadiene	View
426	dimethyl-nitramine i	View
427	3-methyl-1,3-pentadiene	View
428	cis-bicyclo[4.3.0]nonane	View
429	trans-trans-2,4-hexadiene i	View
430	methoxyacetone	View
431	tricyclo[5.2.1.0(2,6)]decane i	View
432	methylketene	View
433	2-pentanol i	View
434	trans-1,4-hexadiene i	View
435	1,2-dimethoxypropane i	View
436	cis-1,3-dichloropropene i	View
437	trans-1,3-dichloropropene	View
438	2,3-dimethyl-2-pentene	View
439	3-carene i	View
440	beta-ocimene i	View
441	1,1,3-trimethoxypropane	View
442	trans-2-heptene i	View
443	trans-4-octene i	View
444	cis-3-hexene-2,5-dione	View
445	ethylketene	View
446	2-pentyl nitrate i	View
447	2-hexyl nitrate i	View
448	O,S,S-trimethyl phosphorodithioate	View
449	1,1-dimethoxyethane	View
450	dimethylstyrene i	View
451	N-nitrosodimethylamine i	View
452	3-pentyl nitrate i	View
453	3-hexyl nitrate i	View
454	3-heptyl nitrate i	View
455	3-octyl nitrate i	View
456	3,7-dimethyl-1,6-octadiene i	View
457	propylpentafluorobenzene i	View
458	3-methyl-2-butyl nitrate i	View
459	2-methyl-2-pentyl nitrate i	View
460	3-methyl-2-pentyl nitrate i	View

10967/183 - QDB Compounds

QsarDB Repository

Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.

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