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1 Supplementry Informtion J. Brz. Chem. Soc., Vol. 24, No. 11, S1-S5, Printed in Brzil Sociedde Brsileir de Químic $ SI QSAR Models of Rection Rte Constnts of Alkenes with Ozone nd Hydroxyl Rdicl Yueyu Xu, Xinling Yu*, nd Shihu Zhng*,,b College of Chemistry nd Chemicl Engineering, b Network Informtion Center, Hunn Institute of Engineering, Xingtn, Hunn , Chin Tble S1. Quntum chemicl descriptors nd -logk O3 vlues for 95 lkenes 1 1,3-Cyclohexdiene Bicyclo(2.2.1)-2-heptene ,3-Cycloheptdiene Crvomenthene Terpinolene Tetrfluoroethene ,1-dichloroethene methyl-1-butene Hexfluoropropene (chloromethyl)-3-chloro-1-propene Propdiene Methyl-1-cyclopentene Methyl-1.4-pentdiene Dimethylcyclohexene Trns-3-Hexene methyl-1-butene Trns-2,5-Dimethyl-3-hexene Cis- +trns-3,4-dimethyl-3-hexene Cis-Cyclooctene Propene Cis-2-Butene Pentene Trns-2-Pentene Hexene Methyl-1-pentene Trns-3-Methyl-2-pentene Heptene β-pinene β-phellndrene Trns-cyclooctene ,4,4-trimethyl-2-pentene Trns-5-decene Methyl-1-cyclohexene Dimethyl-1.5-hexdiene Octene ,3-Butdiene Dihydromyrcene *e-mil: yxling5602@sin.com.cn, shihu_zh@sin.cn
2 S2 QSAR Models of Rection Rte Constnts of Alkenes with Ozone nd Hydroxyl Rdicl J. Brz. Chem. Soc. Tble S1. continution 38 Cis-Ocimene α-terpinene ,1-Difluoroethene Cis-1,3-dichloropropene Acrolein Methyl vinyl ketone cyclohexen-1-one Dimethyl-1-butene Cis-5-Decene Cis-3-Hexene Ethene Dimethyl-1.3-butdiene methyl-1,3-butdiene Cis-2,trns-4-Hexdiene Cycloheptene ,4-Cyclohexdiene Bicyclo(2.2.2)-2-octene ,3,5-Cyclohepttriene d-limonene Trifluoroethene Methcrolein Vinyl chloride Cis-1,2-dichloroethene Trichloroethene Octfluoro-2-butene Cyclopentene Dimethyl-2-butene Ethylbutene Dimethyl-1.3-butdiene Trns-4-Octene methyl-1-pentene Trns-2,2-Dimethyl-3-hexene ,3,5-Hextriene Methyl-2-propene Trns-2-Butene cis-2-pentene Methyl-2-butene Methyl-1-pentene Cis-3-Methyl-2-pentene Heptene α-pinene D3-Crene γ-terpinene methyl-2-isopropyl-1-butene Methyl-1-cyclohexene Trimethylbutene Butene Decene Myrcene Vinyl fluoride Trns-1,2-dichloroethene
3 Vol. 24, No. 11, 2013 Xu et l. S3 Tble S1. continution 89 Cis-1,2-difluoroethene Trns-1,3-dichloropropene Dimethyl-1-butene penten-2-one Cis-4-Octene Trns-2,trns-4-Hexdiene Cyclohexene Experimentl dt tken from: Yu, X.; Yi, B.; Wng, X.; Chen, J.; Atmos. Environ. 2012, 51, 124; b -logk O3 vlues predicted from the MLR model for -logk O3 ; c -logk O3 vlues predicted from the GRNN model for -logk O3. Tble S2. Quntum chemicl descriptors nd -logk OH vlues for 98 lkenes 1 α-phellndrene Ocimene α-humulene Myrcene Dimethyl-1-6-Octdiene β-phellndrene Dimethyl-1-3-butdiene Limonene Methyl-1-3-Pentdiene Trns-trns-2-4-Hexdiene Trns-3-Methyl-2-Pentene Norborndiene Dimethylcyclohexene Trns Hextriene Cis Hextriene Cis-Ocimene crene Cis-1-3-Pentdiene Cyclohepttriene Methyl-1-5-Hexdiene Cis-3-Methyl-2-Pentene Methyl-1-Cyclopentene Ethylbutene D3-Crene Trns-3-Hexene Cis-5-Decene Cis-3-Hexene Methylketene ,3-butdiene Cyclopentene Trns-2-heptene methyl-1-pentene ,5-hexdiene methyl-1-cyclohexene methyl-1,2-butdiene
4 S4 QSAR Models of Rection Rte Constnts of Alkenes with Ozone nd Hydroxyl Rdicl J. Brz. Chem. Soc. Tble S2. continution 36 -pinene Cis-2-butene Cmphene ,3-dimethyl-1-butene ,3,3-trimethylbutene Cis-Cyclooctene Bicycle(2, 2, 2)-2-Octene methyl-1-pentene Decene Butene ,3-Dimethyl-1-Butene Cis-1,3-Dichloroperopene Chloroethene Cis-1,2-Difluoroethene α-terpinene Trns-Ocimene Terpinolene Hextriene Dimethyl-2-4-Hexdiene γ-terpinene Cyclohexdiene Cis-2-trns-4-Hexdiene Cycloheptdiene Methyl-1-3-Pentdiene Dimethyl-1-3-Butdiene β-cryophyllene Dimethyl-1-5-Hexdiene Trns-1-3-Hexdiene Dimethyl-2-Butene Dimethylketene Methyl-1-3-Butdiene Cyclohexdiene Trns-1-3-Pentdiene Dimethyl-2-Pentene Methylcyclohexene Methyl-2-Pentene Trns-1-4-Hexdiene Methyl-2-Butene Heptene Methyl-1-4-Pentdiene Cycloheptene Cis-4-octene Trns-4-octene Cyclohexene Trns-2-pentene Cis-2-pentene Trns-2-butene methyl-1-butene Trns-4-methyl-2-pentene Sbinene methyl-1-propene
5 Vol. 24, No. 11, 2013 Xu et l. S5 Tble S2. continution 87 Trns-4,4-dimethyl-2-pentene ,4-Pentdiene Bicycle(2, 2, 1)-2-heptene Longifolene Heptene Octene Hexene methyl-1-Butene Pentene Ketene Bromoethene Trns-1,2-Difluoroethene Experimentl dt tken from: Ftemi, M. H.; Bher, E.; SAR QSAR Environ. Res. 2009, 20, 77; b -logk OH vlues predicted from the MLR model for -logk OH ; c -logk OH vlues predicted from the GRNN model for -logk OH.
Chemical Name Index 443
Chemical Name Index Primary chemical names used in the tables together with other (alternative and trade) names are ordered alphabetically in this index. Chemical Abstracts Service Registry Numbers (CASRN)
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Compound Index for Reference Standards abamectin... 570 571 acenaphthene... 466,484,501,506 508, 510 512,534 536,538,540 542,559 acenaphthene-d10...513,528,532,535,539 acenaphthylene... 466,484,501,506
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