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• W2000767425 abstract "Enthalpy of formation of free radicals is often required for the discrimination of reaction mechanisms (for complex processes such as combustion, hydrocarbon oxidation, or decomposition of peroxides and hydroperoxides) involving both molecular species and free radicals. Despite the expanding availability of the experimental measurements, the database for the enthalpy of formation of radicals is still not comprehensive. One of the simplest, efficient, and reliable methods for estimating the quantity for organic radicals from their molecular structure is the group-additivity method due to Benson and co-workers. Perusal of the literature shows that the group-additivity values (GAV) for many radical groups have remained either undetermined or obtained by assignment to the corresponding molecular groups without justification. In this paper, we devise simple methodologies to evaluate GAVs for a number of new oxygen-containing radical groups and re-estimate several alkyl and oxygen-containing radical groups using experimental data on the radical enthalpy of formation. The validity of these GAVs has been established by comparing the predicted enthalpies with experimental data. Finally, some of these updated GAVs were used in estimating the enthalpy change associated with the typical elementary steps in a peroxide decomposition reaction." @default.
• W2000767425 created "2016-06-24" @default.
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• W2000767425 creator A5025088129 @default.
• W2000767425 date "2006-06-21" @default.
• W2000767425 modified "2023-09-23" @default.
• W2000767425 title "Re-tooling Benson's Group Additivity Method for Estimation of the Enthalpy of Formation of Free Radicals: C/H and C/H/O Groups" @default.
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• W2000767425 doi "https://doi.org/10.1021/je0503960" @default.
• W2000767425 hasPublicationYear "2006" @default.
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