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2-Butoxyethanol and benzyl alcohol reactions with the nitrate radical: rate coefficients and gas-phase products.
Harrison JC; Wells JR
Int J Chem Kinet 2012 Dec; 44(12):778-788
The bimolecular rate coefficients kNO3 + 2-butoxyethanol and kNO3 + benzyl alcohol were measured using the relative rate technique at (297 +/- 3) K and 1 atmosphere total pressure. Values of (2.7 +/- 0.7) and (4.0 +/- 1.0) × 10-15 cm3 molecule-1 s-1 were observed for kNO3 + 2-butoxyethanol and kNO3 + benzyl alcohol, respectively. In addition, the products of 2-butoxyethanol + NO3 and benzyl alcohol + NO3 gas-phase reactions were investigated. Derivatizing agents O-(2,3,4,5,6-pentafluorobenzyl)hydroxylamine and N, O-bis (trimethylsilyl)trifluoroacetamide and gas chromatography mass spectrometry (GC/MS) were used to identify the reaction products. For 2-butoxyethanol + NO3 reaction: hydroxyacetaldehyde, 3-hydroxypropanal, 4-hydroxybutanal, butoxyacetaldehyde, and 4-(2-oxoethoxy)butan-2-yl nitrate were the derivatized products observed. For the benzyl alcohol + NO3 reaction: benzaldehyde ((C6H5)C(=O)H) was the only derivatized product observed. Negative chemical ionization was used to identify the following nitrate products: [(2-butoxyethoxy)(oxido)amino]oxidanide and benzyl nitrate, for 2-butoxyethanol + NO3 and benzyl alcohol + NO3, respectively. The elucidation of these products was facilitated by mass spectrometry of the derivatized reaction products coupled with a plausible 2-butoxyethanol or benzyl alcohol + NO3 reaction mechanisms based on previously published volatile organic compound + NO3 gas-phase mechanisms.
Biochemical-analysis; Chemical-composition; Chemical-properties; Chemical-reactions; Atmospheric-pressure; Reaction-rates; Chromatographic-analysis; Ionization; Volatiles; Organic-compounds; Gas-chromatography; Mass-spectrometry
J. R. Wells, Exposure Assessment Branch, Health Effects Laboratory Division, National Institute for Occupational Safety and Health, Morgantown, WV 26505
111-76-2; 100-51-6; 100-52-7
Issue of Publication
Healthcare and Social Assistance; Services
International Journal of Chemical Kinetics