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• W2014799094 abstract "The structure-reactivity approach proposed by Atkinson (1986, Chem. Rev. 86, 69-201) and extended by Atkinson (1987, Int. J. Chem. Kinet. 19, 799-828) for the calculation of rate constants for the gas-phase reactions of the OH radical with organic compounds has been re-investigated using the presently available database. Substituent group factors for several new groups are derived, including those for fluorinated eithers. Using a large fraction of the available database to derive the parameters needed to calculate the OH radical reaction rate constants, the 298 K rate constants of ∼90% of approximately 485 organic compounds are predicted to within a factor of 2 of the experimental values. Disagreements between calculated and experimental rate constants most commonly occur for halogen-containing compounds, and in particular for haloalkanes, haloalkenes and halogenated ethers. Disagreements also arise for ethers, especially for polyethers and cycloethers. The present estimation technique is reasonably reliable when used within the database used in its derivation, but extrapolation to organic compounds outside of this database results in a lack of assurance of its reliability, and its use for organic compounds which belong to classes other than those used in its development is discouraged." @default.
• W2014799094 created "2016-06-24" @default.
• W2014799094 creator A5017671025 @default.
• W2014799094 creator A5045247516 @default.
• W2014799094 date "1995-01-01" @default.
• W2014799094 modified "2023-10-12" @default.
• W2014799094 title "Estimation of hydroxyl radical reaction rate constants for gas-phase organic compounds using a structure-reactivity relationship: An update" @default.
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• W2014799094 doi "https://doi.org/10.1016/1352-2310(95)00069-b" @default.
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