10967/172 - QDB Compounds

QsarDB Repository

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

IDNamepkNO3Details
1Formaldehyde15.25View
2Ethanol14.7View
3Hexanal13.8View
4Methanol15.89View
52-Propanol14.85View
6Acetone16.52View
7Benzene16.52View
8Methane18View
9Ethane17View
10Ethene15.69View
11Ethyne16.29View
12Chloromethane16.51View
13Methanethiol12View
14Propane16.15View
151-Propyne15.76View
161-Chloroethene15.37View
17Acetaldehyde14.57View
18Ethanethiol11.92View
19Dichloromethane17.3View
20Dimethyl sulfide12View
212-Methylpropane15.97View
221,1-Dichloroethene14.91View
23Camphor15.52View
242-Methylbutane15.79View
252-Methyl-1,3-butadiene12.15View
262-Methylpropanal13.96View
272-Butanol14.68View
28Methyl vinyl ketone15.22View
291,1,2-Trichloroethene15.55View
302,3-Dimethylbutane15.36View
31Camphene12.18View
32alpha-Pinene11.21View
33beta-Caryophyllene10.72View
34Indene11.39View
351,2-Dimethylbenzene15.42View
361,2,4-Trimethylbenzene14.74View
373-Methylpentane15.66View
382-Methylbutanal13.57View
392-Ethylbutanal13.35View
40alpha-Phellandrene10.14View
41gamma-Terpinene10.54View
42alpha-Terpinene9.85View
434-Isopropyltoluene15View
44Ethylbenzene15.22View
45Styrene11.82View
46Benzaldehyde14.62View
47Methoxybenzene15.68View
48Ethyl propionate16.46View
491,4-Dimethylbenzene15.34View
50n-Butane16.34View
511-Butene13.87View
521,3-Butadiene13View
531-Butyne15.34View
54Acrolein14.96View
553-Chloro-1-propene15.27View
56Methyl formate17.52View
572-Methylpentane15.74View
582,4-Dimethylpentane15.82View
591,3-Dimethylbenzene15.63View
601,3,5-Trimethylbenzene15.06View
61Methylbenzene16.18View
62Propyl acetate16.3View
63n-Pentane16.06View
641-Pentene13.82View
65Ethyl propionate16.7View
66Pyrrole10.34View
67Tetrahydrofuran14.31View
68Furan11.84View
69Thiophene13.41View
70n-Hexane15.96View
71Pentanal13.82View
72Propyl formate16.27View
73Cyclohexane15.85View
74Cyclohexene12.29View
75Pyridine15.82View
76n-Octane15.72View
77Heptanal13.72View
78n-Nonane15.64View
79Decanal13.66View
801-Propene14.02View
81Dimethyl ether14.52View
822-Methyl-1-propene12.46View
83Tetralin14.07View
84Bicyclo[2.2.1]hepta-2,5-diene12View
85N,N-Dimethylaniline15.7View
862-Methylpentanal13.57View
87Myrcene10.96View
88Propanal14.19View
89Butanal13.96View
90Crotonaldehyde14.29View
91Octanal13.77View
92n-Decane15.55View
93Nonanal13.7View
94beta-Pinene11.6View
95Ethyl acetate16.85View
96Cyclopentene12.38View
97n-Heptane15.82View
98cis-1,2-Dichloroethene15.86View
99trans-1,2-Dichloroethene15.97View
100Azulene9.41View
101Diethyl sulfide11.38View
1022,2,3-Trimethylbutane15.62View
103alpha-Cedrene11.09View
104Longifolene12.17View
1051,4-Benzodioxane15.22View
106Indan14.14View
107Bicyclo[2.2.1]hept-2-ene12.6View
1082-Butyne13.17View
109Sabinaketone15.22View
1102-Methyl-2-butene11.03View
1112,3-Dimethyl-1,3-butadiene11.85View
1121,2,3-Trimethylbenzene14.72View
1132,2,4-Trimethylpentane16.05View
1141,3,5-Cycloheptatriene11.92View
115Methyl propionate16.48View
1162-Carene10.72View
117beta-Phellandrene11.1View
1182,3-Dimethyl-2-butene10.24View
119Terpinolene10.01View
120cis-2-Butene12.45View
1213-Methylbutanal13.72View
1221-Methylcyclohexene11View
1231-Hexene13.74View
1241,3-Cyclohexadiene10.94View
1251-Heptene13.7View
1262,2,3,3-Tetramethylbutane16.3View
1271,3-Ethylmethylbenzene15.36View
1281,4-Ethylmethylbenzene15.21View
129trans-2-Butene12.41View
1301-Pentyne15.12View
1311,4-Cyclohexadiene12.18View
132Cycloheptene12.29View
1332,2-Dimethylpropanal13.62View
1341-Hexyne14.8View
1352-Ethyl-1-Butene12.34View
136Bicyclo[2.2.2]oct-2-ene12.84View
1374-Methylpentanal13.77View
138Methylenecyclobutane12.38View
139Isolongifolene11.41View
140Methylenecyclohexane12.27View
141Methylenecyclopentane11.82View
142cis-1,3-Pentadiene11.85View
1431,2-Dimethyl-1-cyclohexene10.29View
144trans-1,3-Pentadiene11.8View
145Methylenecycloheptane12View
146Pinonaldehyde13.7View
1473,3-Dimethylbutanal13.74View
148cis-Ocimene10.66View
149Sabinene11View
150trans-Ocimene10.66View
151alpha-Copaene10.8View
1521,3-Cycloheptadiene11.19View
153alpha-Neoclovene11.09View
154trans-trans-2,4-Hexadiene10.8View
155d-Limonene10.91View
156Methylenecyclopropane13.83View
157alpha-Humulene10.41View
158Delta3-Carene11.04View
159Ocimene10.66View
1603-Methylpentanal13.62View
161Nopinone14.7View
162Alloisolongifolene11.85View
1633-Methylenecyclohexene11.24View
1642,3-Dimethyl-1-cyclohexene10.81View
165Caronaldehyde13.6View
1663-Isopropenyl-6-oxo-heptanal12.59View

Bibliography

  1. 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. http://dx.doi.org/10.1080/10629360802550697

  2. 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. http://dx.doi.org/10.1021/cr00063a002

  3. Atkinson, R. Atmospheric chemistry of VOCs and NOx. Atmospheric Environment 2000, 34, 2063–2101. http://dx.doi.org/10.1016/s1352-2310(99)00460-4

  4. Atkinson, R.; Arey, J. Atmospheric Degradation of Volatile Organic Compounds. Chem. Rev. 2003, 103, 4605–4638. http://dx.doi.org/10.1021/cr0206420