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 | Property pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i

ID	Name	pk(OH)	Details
1	formaldehyde	10.82	View
2	1,2-propanediol i	10.92	View
3	diethyl ether	10.87	View
4	monomethylhydrazine	10.19	View
5	aniline	9.93	View
6	ethanol	11.52	View
7	formic acid	12.5	View
8	acetic acid	12.22	View
9	methanol	12.03	View
10	2-propanol	11.26	View
11	2-propanone	12.2	View
12	trichloromethane	13	View
13	1-propanol	11.27	View
14	1-butanol	11.08	View
15	1-pentanol	10.97	View
16	benzene	11.91	View
17	1,1,1-trichloroethane	13.8	View
18	bromomethane	13.46	View
19	ethane	12.59	View
20	ethene	11.11	View
21	ethyne	12.06	View
22	chloromethane	13.36	View
23	methylamine	10.66	View
24	hydrogen cyanide	13.52	View
25	methanethiol	10.47	View
26	1-bromoethane	12.46	View
27	propane	11.94	View
28	1-propyne	11.21	View
29	1-chloroethane	12.41	View
30	1-chloroethene	11.18	View
31	1-fluoroethene	11.26	View
32	ethylamine	10.56	View
33	acetaldehyde	10.82	View
34	ethanethiol	10.33	View
35	dichloromethane	12.84	View
36	difluoromethane	13.93	View
37	dimethyl sulfide	11.37	View
38	cyclopropane	11.21	View
39	epoxyethane	13.1	View
40	2-methylpropane	11.63	View
41	2-chloropropane	12.37	View
42	2-propanethiol	10.37	View
43	1,1-dichloroethane	12.59	View
44	1,1-dichloroethene	10.84	View
45	acetyl chloride	13.17	View
46	1,1-difluoroethane	13.43	View
47	1,1-difluoroethene	11.7	View
48	dichloro-fluoromethane	13.54	View
49	chloro-difluoromethane	14.32	View
50	trifluoromethane	15.7	View
51	trimethyl-amine	10.22	View
52	1,2-epoxypropane	12.31	View
53	2-methyl-2-propanol	11.97	View
54	2-methyl-2-propanethiol	10.47	View
55	1-chloro-1,1-difluoroethane	14.33	View
56	2,2-dimethylbutane	11.58	View
57	1-chloro-2,2,2-trifluoroethane	13.98	View
58	t-butyl hydroperoxide	11.52	View
59	3,3-dimethyl-2-butanone	11.92	View
60	2,2-dimethoxypropane	11.41	View
61	triethyl phosphate	10.26	View
62	2-methylbutane	11.41	View
63	2-methyl-1,3-butadiene	10	View
64	2-methyl-1-propanal	10.54	View
65	methacrolein	10.53	View
66	1,2-dichloropropane	12.36	View
67	2-butanone	11.94	View
68	methyl vinyl ketone	10.71	View
69	methylglyoxal	10.76	View
70	1,1,2-trichloroethane	12.5	View
71	1,1,2-trichloroethene	11.63	View
72	propionic acid	11.8	View
73	methyl acetate	12.77	View
74	nitroethane i	12.82	View
75	2,3-dimethylbutane	11.21	View
76	isobutyric acid	11.7	View
77	1,1,2,2-tetrachloroethane	12.6	View
78	camphene	10.27	View
79	alpha-pinene	10.26	View
80	acenaphthene	9.99	View
81	phenanthrene	10.47	View
82	1-nitronaphthalene i	11.27	View
83	fluorene	10.89	View
84	o-nitrotoluene i	12.16	View
85	o-nitrophenol i	12.05	View
86	1-methylnaphthalene	10.28	View
87	naphthalene	10.67	View
88	2-methylnaphthalene	10.28	View
89	biphenyl	11.08	View
90	1,2-dimethylbenzene	10.91	View
91	o-cresol	10.37	View
92	o-dichlorobenzene	12.38	View
93	1,2,4-trimethylbenzene	10.49	View
94	3,4-dimethylphenol	10.09	View
95	toluene-2,4-diamine	9.72	View
96	2,5-dimethylphenol	10.1	View
97	3-methylpentane	11.25	View
98	1,2,3-trichloropropane	12.37	View
99	3-pentanone	11.68	View
100	cyclopentanol	10.97	View
101	t-butylbenzene	11.34	View
102	benzotrifluoride	12.34	View
103	4-chlorobenzotrifluoride	12.62	View
104	isopropylbenzene	11.23	View
105	alpha-methylstyrene	10.23	View
106	acetophenone	11.56	View
107	nitrobenzene i	12.8	View
108	m-nitrotoluene i	12.02	View
109	p-menthane	11.18	View
110	alpha-phellandrene	9.5	View
111	gamma-terpinene	9.75	View
112	alpha-terpinene	9.44	View
113	4-methylisopropylbenzene i	10.82	View
114	2-diethylaminoethanol i	10.1	View
115	ethylbenzene	11.1	View
116	phenylethene	10.24	View
117	benzyl chloride	11.55	View
118	benzonitrile	12.48	View
119	benzyl alcohol	10.64	View
120	benzaldehyde	10.93	View
121	methoxybenzene	10.71	View
122	propylbenzene	11.22	View
123	ethyl propionate	11.78	View
124	2-butyl acetate	11.27	View
125	ethyl butyrate	11.31	View
126	propyl butyrate	11.13	View
127	2,4-dimethylphenol	10.15	View
128	propyl propionate	11.4	View
129	1,4-dimethylbenzene	10.89	View
130	p-cresol	10.32	View
131	p-dichlorobenzene	12.5	View
132	p-chloroaniline	10.08	View
133	1,2-epoxybutane	11.68	View
134	1-chloro-2,3-epoxypropane	12.36	View
135	1,2-dibromoethane	12.6	View
136	n-butane	11.6	View
137	1-butene	10.5	View
138	1,3-butadiene	10.17	View
139	1-butyne	11.09	View
140	acrolein	10.72	View
141	propanethiol	10.34	View
142	3-chloro-1-propene	10.77	View
143	1,2-dichloroethane	12.66	View
144	2-chloroethanol	11.85	View
145	propionitrile	12.71	View
146	acrylonitrile	11.32	View
147	1,2-ethanediol	11.11	View
148	glyoxal	10.85	View
149	methoxyethene	10.48	View
150	methyl formate	12.64	View
151	2-methylpentane	11.25	View
152	2-pentanone	11.3	View
153	butyric acid	11.62	View
154	2-(dimethyl-amino)-ethanol	10.33	View
155	1-nitropropane i	12.47	View
156	2,4-dimethylpentane	11.29	View
157	4-methyl-2-pentanone	10.85	View
158	4-methyl-2-pentanol	12.15	View
159	isopropyl acetate	11.51	View
160	1,3-dimethylbenzene	10.64	View
161	m-cresol	10.17	View
162	1,3,5-trimethylbenzene	10.24	View
163	3,5-dimethylphenol	9.95	View
164	2,6-dimethyl-4-heptanone	10.56	View
165	bromobenzene	12.16	View
166	methylcyclohexane	10.98	View
167	methylbenzene	11.21	View
168	chlorobenzene	12.17	View
169	cyclohexanone	11.19	View
170	phenol	10.59	View
171	thiophenol	10.95	View
172	1-propyl acetate	11.46	View
173	n-pentane	11.39	View
174	1-pentene	10.5	View
175	butanethiol	10.36	View
176	2-methoxyethanol	10.9	View
177	ethyl formate	11.99	View
178	ethyl nitrite	11.75	View
179	pyrrole i	10	View
180	tetrahydrofuran	10.79	View
181	furan	10.39	View
182	tetrahydrothiophene	10.7	View
183	thiophene	11.02	View
184	2,5-hexanedione	11.15	View
185	isobutyl acetate	11.27	View
186	2-heptanone	11.06	View
187	n-hexane	11.26	View
188	1-pentanal	10.56	View
189	propyl formate	11.62	View
190	2-ethoxyethanol	10.92	View
191	cyclohexane	11.13	View
192	cyclohexene	10.17	View
193	pyridine	12.31	View
194	1,3,5-trioxane	11.17	View
195	2-octanone	10.96	View
196	2-ethoxyethyl acetate	10.89	View
197	1-hexanol	10.91	View
198	pentane-1,5-dial	10.6	View
199	3-ethoxy-1-propanol	10.66	View
200	dipropyl ether	10.78	View
201	2-hydroxyethyl ether	10.52	View
202	dipropyl sulfide	10.7	View
203	n-octane	11.05	View
204	1-heptanol	10.87	View
205	2-butoxyethanol	10.85	View
206	n-nonane	11.98	View
207	2-methoxyethyl ether	10.76	View
208	2-ethoxyethyl ether	10.57	View
209	n-dodecane	10.86	View
210	1-propene	10.56	View
211	dimethyl ether	11.46	View
212	2-methyl-1-propene	10.26	View
213	hydroxyacetone	11.52	View
214	tetralin	10.47	View
215	anthracene	10.1	View
216	1,2,4-trichlorobenzene	12.27	View
217	2,4-dichlorophenol	11.98	View
218	cyclopentanone	11.53	View
219	bicyclo[2.2.1]hepta-2,5-diene	9.92	View
220	N,N-dimethyl-aniline	9.83	View
221	myrcene	9.67	View
222	propionaldehyde	10.71	View
223	2,4-pentanedione i	11.94	View
224	butanal	10.6	View
225	crotonaldehyde i	10.44	View
226	butyl acetate	11.37	View
227	1,4-dioxane	10.96	View
228	n-decane	11.95	View
229	dimethyl-amine	10.18	View
230	2-amino-2-methyl-1-propanol	10.55	View
231	2,2-diethoxypropane	10.93	View
232	1,1,2,2-tetrachloroethene	12.77	View
233	beta-pinene	10.1	View
234	1,4-naphthoquinone i	11.51	View
235	limonene	9.77	View
236	glycolaldehyde	11	View
237	ethyl acetate	11.77	View
238	1,3-dichloropropane	12.22	View
239	cyclopentene	10.17	View
240	tetrahydropyran	10.86	View
241	n-heptane	11.14	View
242	dibutyl ether	10.56	View
243	aziridine	11.22	View
244	O,O,O-trimethyl phosphorothioate	10.16	View
245	O,O,S-trimethyl phosphorothioate	11.03	View
246	cis-1,2-dichloroethene	11.62	View
247	trans-1,2-dichloroethene	11.75	View
248	acenaphthylene	9.96	View
249	2,3-benzofuran	10.43	View
250	bicyclo[2.2.1]heptane	11.26	View
251	bicyclo[2.2.2]octane	10.83	View
252	adamantane i	10.64	View
253	cyclobutane	11.92	View
254	cyclopentane	11.28	View
255	imidazole i	10.45	View
256	oxazole	11.01	View
257	thiazole i	11.85	View
258	1,3,5-triazine	12.84	View
259	cycloheptane	10.93	View
260	cyclooctane	10.86	View
261	hydrazine	10.19	View
262	1,1-dichloro-2,2,2-trifluoroethane	13.44	View
263	diethyl sulfide	10.84	View
264	1-fluoroethane	12.64	View
265	1,1,1,2,2-pentafluoroethane	14.6	View
266	1,1,2,2-tetrafluoroethane	14.28	View
267	hexafluorobenzene	12.79	View
268	1,1,1-trifluoroethane	14.77	View
269	1,1,2-trifluoroethane	13.74	View
270	methyl trifluoroacetate	13.28	View
271	1,3-butadiyne	10.8	View
272	cyanogen	13.71	View
273	fluorobenzene	12.27	View
274	diethoxymethane	10.78	View
275	propadiene	11.01	View
276	ketene	10.76	View
277	2,2-dimethylpropane	12.06	View
278	2,2,3-trimethylbutane	11.28	View
279	cis-bicyclo[4.4.0]decane	10.7	View
280	trans-bicyclo[4.4.0]decane	10.69	View
281	1,4-benzodioxan	10.6	View
282	indane	11.04	View
283	2,3-dihydrobenzofuran	10.44	View
284	bicyclo[2.2.1]hept-2-ene	10.31	View
285	2-butyne	10.53	View
286	1,3-dioxane	11.04	View
287	trimethyl phosphate	11.13	View
288	2-methyl-2-butene	10.06	View
289	2-methyl-1-propanethiol	10.38	View
290	2-butanethiol	10.4	View
291	2,3-dimethyl-1,3-butadiene	9.91	View
292	1,2,3-trimethylbenzene	10.49	View
293	2,3-dimethyl phenol	10.1	View
294	1-chloropropane	12.1	View
295	2-methyl-2-propyl nitrite	11.85	View
296	2,2,4-trimethylpentane	11.45	View
297	3-methyl-1-butanethiol	10.28	View
298	m-dichlorobenzene	12.14	View
299	2-methyl-1-propyl nitrite	11.27	View
300	2-methylpropyl nitrate i	12.17	View
301	propyl nitrite	11.62	View
302	butyl nitrite	11.28	View
303	1,3,5-cycloheptatriene	10.01	View
304	methyl propionate	12.57	View
305	beta-phellandrene	9.78	View
306	1,1-dibromoethane	12.6	View
307	3,3-dimethyl-1-butene	10.55	View
308	3-methyl-1-butene	10.49	View
309	2-methyl-1-butene	10.22	View
310	2,3-dimethyl-2-butene	9.96	View
311	2-methyl-3-pentanone	10.83	View
312	2,3,4-trimethylpentane	11.16	View
313	2,4-dimethyl-3-pentanone	11.27	View
314	1,4-dimethylnaphthalene	11.24	View
315	2,3-dichlorophenol	11.78	View
316	2,6-dimethylphenol	10.18	View
317	2,3-dimethylnaphthalene	10.12	View
318	2-nitronaphthalene i	11.25	View
319	3-pentanol	10.91	View
320	terpinolene	9.65	View
321	3-hexanone	11.16	View
322	cis-2-butene	10.26	View
323	1,2-butadiene	10.58	View
324	3-methyl-1-butanal	10.54	View
325	1-methylcyclohexene	10.03	View
326	iodobenzene	12.03	View
327	2-hexanone	11.04	View
328	1,4-pentadiene	10.27	View
329	1,2-pentadiene	10.45	View
330	1-hexene	10.43	View
331	1,5-hexadiene	10.21	View
332	trans-1,3-hexadiene i	9.95	View
333	1,3-cyclohexadiene	9.79	View
334	1-heptene	10.39	View
335	butyl formate	11.51	View
336	oxepane	10.81	View
337	fluoromethane	13.8	View
338	1-bromoethene	11.17	View
339	chlorofluoromethane	13.38	View
340	2,2-dichloropropane	13.1	View
341	2,2,3,3-tetramethylbutane	11.98	View
342	3-methyl-1,2-butadiene	10.25	View
343	dimethylketene	9.97	View
344	methyl nitrate i	13.47	View
345	3-methyl-2-butanol	10.92	View
346	1-ethyl-2-methylbenzene	10.92	View
347	1-ethyl-3-methylbenzene	10.77	View
348	N,N'-diphenyl-methylenediamine	10.52	View
349	1-ethyl-4-methylbenzene	10.95	View
350	methyl butyrate	11.52	View
351	trans-2-butene i	10.23	View
352	1,2-difluoroethane	12.95	View
353	ethyl methyl sulfide	11.07	View
354	dimethyl disulfide	9.7	View
355	2-methyl-2-pentene	10.04	View
356	ethyl nitrate i	12.31	View
357	2-hexanol	10.92	View
358	1-nitrobutane i	11.81	View
359	n-propyl nitrate i	12.14	View
360	1-pentyne	10.95	View
361	cis-2-pentene	10.18	View
362	2,5-dimethyl-1,5-hexadiene	9.92	View
363	1-nitropentane i	11.48	View
364	methyl-butyl-ether	10.79	View
365	1,4-cyclohexadiene	10	View
366	iso-butyl ether	10.59	View
367	ethyl butyl ether	10.64	View
368	cycloheptene	10.13	View
369	n-tridecane	11.81	View
370	2,2-dimethyl-1-propanal	10.65	View
371	ethyl tert-butyl ether	11.09	View
372	trans-2-pentene	10.18	View
373	trans-4-methyl-2-pentene i	10.22	View
374	trans-4,4-dimethyl-2-pentene i	10.26	View
375	1-hexyne	10.9	View
376	2-decanone	10.88	View
377	dipentyl ether	10.46	View
378	bicyclo[3.3.0]octane	10.96	View
379	2-methyl-1-pentene	10.2	View
380	2-methyl-1,4-pentadiene	10.1	View
381	2,5-dimethyl-2,4-hexadiene i	9.68	View
382	1,1,1,2-tetrafluoroethane	14.05	View
383	trans-3-hexene-2,5-dione	10.28	View
384	trans-1,3,5-hexatriene	9.96	View
385	2-nonanone	10.91	View
386	trans-beta-methylstyrene i	10.23	View
387	sec-butyl nitrite	11.22	View
388	2,2-dimethylpropyl nitrate i	12.07	View
389	4-methyl-1,3-pentadiene	9.88	View
390	n-butyl nitrate i	11.85	View
391	3-methylfuran i	10.03	View
392	bicyclo[2.2.2]oct-2-ene	10.39	View
393	tert-amyl methyl ether	11.1	View
394	2,3,5-trimethylhexane	11.1	View
395	n-undecane	11.88	View
396	4-methyl-1,3-dioxane	10.95	View
397	cyclobutanone	12.06	View
398	cis-1,3-pentadiene	10	View
399	tert-butyl methyl ether	11.55	View
400	1,2-dichloro-1,1-difluoroethane	13.72	View
401	2-propyl nitrate i	12.75	View
402	1,4-dichloronaphthalene	11.24	View
403	2-(chloromethyl)-3-chloro-1-propene	10.48	View
404	2-methyl-1-butanethiol	10.27	View
405	trans-1,3-Pentadiene	10	View
406	o-chlorobiphenyl	11.55	View
407	m-chlorobiphenyl	11.28	View
408	p-chlorobiphenyl	11.41	View
409	cyclohexyl nitrate i	11.48	View
410	4-methyloctane	11.01	View
411	dihydromyrcene i	10.22	View
412	3-methoxy-1-butanol	10.63	View
413	cis-1,3,5-hexatriene	9.96	View
414	1-chloro-1,2,2,2-tetrafluoroethane	13.91	View
415	O,O,S-trimethyl phosphorodithioate	10.25	View
416	methyl hydroperoxide	11.42	View
417	1,1,3-trimethylcyclohexane	11.06	View
418	2-methyloctane	11	View
419	trans-bicyclo[4.3.0]nonane	10.75	View
420	cis-beta-ocimene	9.98	View
421	isopropyl-cyclopropane	11.55	View
422	diethyl-hydroxylamine	10	View
423	trans-beta-ocimene i	9.6	View
424	2-methyl-1,5-hexadiene	10.02	View
425	1,3-cycloheptadiene	9.86	View
426	dimethyl-nitramine i	11.42	View
427	3-methyl-1,3-pentadiene	9.87	View
428	cis-bicyclo[4.3.0]nonane	10.76	View
429	trans-trans-2,4-hexadiene i	9.87	View
430	methoxyacetone	11.17	View
431	tricyclo[5.2.1.0(2,6)]decane i	10.95	View
432	methylketene	10.16	View
433	2-pentanol i	10.93	View
434	trans-1,4-hexadiene i	10.04	View
435	1,2-dimethoxypropane i	10.85	View
436	cis-1,3-dichloropropene i	11.08	View
437	trans-1,3-dichloropropene	10.85	View
438	2,3-dimethyl-2-pentene	10.01	View
439	3-carene i	10.06	View
440	beta-ocimene i	9.6	View
441	1,1,3-trimethoxypropane	10.72	View
442	trans-2-heptene i	10.17	View
443	trans-4-octene i	10.16	View
444	cis-3-hexene-2,5-dione	10.2	View
445	ethylketene	9.93	View
446	2-pentyl nitrate i	11.73	View
447	2-hexyl nitrate i	11.5	View
448	O,S,S-trimethyl phosphorodithioate	11.02	View
449	1,1-dimethoxyethane	11.05	View
450	dimethylstyrene i	10.48	View
451	N-nitrosodimethylamine i	11.6	View
452	3-pentyl nitrate i	11.95	View
453	3-hexyl nitrate i	11.57	View
454	3-heptyl nitrate i	11.43	View
455	3-octyl nitrate i	11.41	View
456	3,7-dimethyl-1,6-octadiene i	9.74	View
457	propylpentafluorobenzene i	11.52	View
458	3-methyl-2-butyl nitrate i	11.76	View
459	2-methyl-2-pentyl nitrate i	11.77	View
460	3-methyl-2-pentyl nitrate i	11.52	View

Bibliography

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. http://dx.doi.org/10.1002/jcc.21820
Atkinson, R. Kinetics and mechanisms of the gas-phase reactions of the hydroxyl radical with organic compounds. Journal of Physical and Chemical Reference Data 1989, Monograph 1, 1-246.

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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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