Papa, E.; Gramatica, P. Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals. SAR QSAR Environ. Res. 2008, 19, 655–668.

166 compounds | Property pkNO3: Degradation by NO3 radicals as -logkNO3 [log(s molecule/cm3)] i

ID	Name	pkNO3	Details
1	Formaldehyde	15.25	View
2	Ethanol	14.7	View
3	Hexanal	13.8	View
4	Methanol	15.89	View
5	2-Propanol	14.85	View
6	Acetone	16.52	View
7	Benzene	16.52	View
8	Methane	18	View
9	Ethane	17	View
10	Ethene	15.69	View
11	Ethyne	16.29	View
12	Chloromethane	16.51	View
13	Methanethiol	12	View
14	Propane	16.15	View
15	1-Propyne	15.76	View
16	1-Chloroethene	15.37	View
17	Acetaldehyde	14.57	View
18	Ethanethiol	11.92	View
19	Dichloromethane	17.3	View
20	Dimethyl sulfide	12	View
21	2-Methylpropane	15.97	View
22	1,1-Dichloroethene	14.91	View
23	Camphor	15.52	View
24	2-Methylbutane	15.79	View
25	2-Methyl-1,3-butadiene	12.15	View
26	2-Methylpropanal	13.96	View
27	2-Butanol	14.68	View
28	Methyl vinyl ketone	15.22	View
29	1,1,2-Trichloroethene	15.55	View
30	2,3-Dimethylbutane	15.36	View
31	Camphene	12.18	View
32	alpha-Pinene	11.21	View
33	beta-Caryophyllene	10.72	View
34	Indene	11.39	View
35	1,2-Dimethylbenzene	15.42	View
36	1,2,4-Trimethylbenzene	14.74	View
37	3-Methylpentane	15.66	View
38	2-Methylbutanal	13.57	View
39	2-Ethylbutanal	13.35	View
40	alpha-Phellandrene	10.14	View
41	gamma-Terpinene	10.54	View
42	alpha-Terpinene	9.85	View
43	4-Isopropyltoluene	15	View
44	Ethylbenzene	15.22	View
45	Styrene	11.82	View
46	Benzaldehyde	14.62	View
47	Methoxybenzene	15.68	View
48	Ethyl propionate	16.46	View
49	1,4-Dimethylbenzene	15.34	View
50	n-Butane	16.34	View
51	1-Butene	13.87	View
52	1,3-Butadiene	13	View
53	1-Butyne	15.34	View
54	Acrolein	14.96	View
55	3-Chloro-1-propene	15.27	View
56	Methyl formate	17.52	View
57	2-Methylpentane	15.74	View
58	2,4-Dimethylpentane	15.82	View
59	1,3-Dimethylbenzene	15.63	View
60	1,3,5-Trimethylbenzene	15.06	View
61	Methylbenzene	16.18	View
62	Propyl acetate	16.3	View
63	n-Pentane	16.06	View
64	1-Pentene	13.82	View
65	Ethyl propionate	16.7	View
66	Pyrrole	10.34	View
67	Tetrahydrofuran	14.31	View
68	Furan	11.84	View
69	Thiophene	13.41	View
70	n-Hexane	15.96	View
71	Pentanal	13.82	View
72	Propyl formate	16.27	View
73	Cyclohexane	15.85	View
74	Cyclohexene	12.29	View
75	Pyridine	15.82	View
76	n-Octane	15.72	View
77	Heptanal	13.72	View
78	n-Nonane	15.64	View
79	Decanal	13.66	View
80	1-Propene	14.02	View
81	Dimethyl ether	14.52	View
82	2-Methyl-1-propene	12.46	View
83	Tetralin	14.07	View
84	Bicyclo[2.2.1]hepta-2,5-diene	12	View
85	N,N-Dimethylaniline	15.7	View
86	2-Methylpentanal	13.57	View
87	Myrcene	10.96	View
88	Propanal	14.19	View
89	Butanal	13.96	View
90	Crotonaldehyde	14.29	View
91	Octanal	13.77	View
92	n-Decane	15.55	View
93	Nonanal	13.7	View
94	beta-Pinene	11.6	View
95	Ethyl acetate	16.85	View
96	Cyclopentene	12.38	View
97	n-Heptane	15.82	View
98	cis-1,2-Dichloroethene	15.86	View
99	trans-1,2-Dichloroethene	15.97	View
100	Azulene	9.41	View
101	Diethyl sulfide	11.38	View
102	2,2,3-Trimethylbutane	15.62	View
103	alpha-Cedrene	11.09	View
104	Longifolene	12.17	View
105	1,4-Benzodioxane	15.22	View
106	Indan	14.14	View
107	Bicyclo[2.2.1]hept-2-ene	12.6	View
108	2-Butyne	13.17	View
109	Sabinaketone	15.22	View
110	2-Methyl-2-butene	11.03	View
111	2,3-Dimethyl-1,3-butadiene	11.85	View
112	1,2,3-Trimethylbenzene	14.72	View
113	2,2,4-Trimethylpentane	16.05	View
114	1,3,5-Cycloheptatriene	11.92	View
115	Methyl propionate	16.48	View
116	2-Carene	10.72	View
117	beta-Phellandrene	11.1	View
118	2,3-Dimethyl-2-butene	10.24	View
119	Terpinolene	10.01	View
120	cis-2-Butene	12.45	View
121	3-Methylbutanal	13.72	View
122	1-Methylcyclohexene	11	View
123	1-Hexene	13.74	View
124	1,3-Cyclohexadiene	10.94	View
125	1-Heptene	13.7	View
126	2,2,3,3-Tetramethylbutane	16.3	View
127	1,3-Ethylmethylbenzene	15.36	View
128	1,4-Ethylmethylbenzene	15.21	View
129	trans-2-Butene	12.41	View
130	1-Pentyne	15.12	View
131	1,4-Cyclohexadiene	12.18	View
132	Cycloheptene	12.29	View
133	2,2-Dimethylpropanal	13.62	View
134	1-Hexyne	14.8	View
135	2-Ethyl-1-Butene	12.34	View
136	Bicyclo[2.2.2]oct-2-ene	12.84	View
137	4-Methylpentanal	13.77	View
138	Methylenecyclobutane	12.38	View
139	Isolongifolene	11.41	View
140	Methylenecyclohexane	12.27	View
141	Methylenecyclopentane	11.82	View
142	cis-1,3-Pentadiene	11.85	View
143	1,2-Dimethyl-1-cyclohexene	10.29	View
144	trans-1,3-Pentadiene	11.8	View
145	Methylenecycloheptane	12	View
146	Pinonaldehyde	13.7	View
147	3,3-Dimethylbutanal	13.74	View
148	cis-Ocimene	10.66	View
149	Sabinene	11	View
150	trans-Ocimene	10.66	View
151	alpha-Copaene	10.8	View
152	1,3-Cycloheptadiene	11.19	View
153	alpha-Neoclovene	11.09	View
154	trans-trans-2,4-Hexadiene	10.8	View
155	d-Limonene	10.91	View
156	Methylenecyclopropane	13.83	View
157	alpha-Humulene	10.41	View
158	Delta3-Carene	11.04	View
159	Ocimene	10.66	View
160	3-Methylpentanal	13.62	View
161	Nopinone	14.7	View
162	Alloisolongifolene	11.85	View
163	3-Methylenecyclohexene	11.24	View
164	2,3-Dimethyl-1-cyclohexene	10.81	View
165	Caronaldehyde	13.6	View
166	3-Isopropenyl-6-oxo-heptanal	12.59	View

Bibliography

Papa, E.; Gramatica, P. Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals . SAR and QSAR in Environmental Research 2008, 19, 655–668. https://doi.org/10.1080/10629360802550697
Atkinson, R.; Carter, W. P. L. Kinetics and mechanisms of the gas-phase reactions of ozone with organic compounds under atmospheric conditions. Chem. Rev. 1984, 84, 437–470. https://doi.org/10.1021/cr00063a002
Atkinson, R. Atmospheric chemistry of VOCs and NOx. Atmospheric Environment 2000, 34, 2063–2101. https://doi.org/10.1016/s1352-2310(99)00460-4
Atkinson, R.; Arey, J. Atmospheric Degradation of Volatile Organic Compounds. Chem. Rev. 2003, 103, 4605–4638. https://doi.org/10.1021/cr0206420

10967/172 - QDB Compounds

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Papa, E.; Gramatica, P. Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals. SAR QSAR Environ. Res. 2008, 19, 655–668.

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