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- W2320974311 abstract "This study extends a previous publication on group additivity values (GAVs) for the elements C, H, and O, to include the elements nitrogen, sulfur, and the halogens. The present state and utility of the Benson additivity schemes for estimating the enthalpy of formation (ΔfH0) of organic compounds are again described, extending them to include more elements. Old and new GAVs for a wide variety of compounds are provided and are revised where necessary. When new terms are proposed, or old ones are significantly altered, the rationale for so doing is presented. GAV derived ring strain values for benzene and pyridine indicate that the aromatic stabilization of each is essentially the same. As before, the thermochemical consequences of replacing one functional group by another are also shown, thus permitting quick shortcuts to the estimation of new ΔfH0 values." @default.
- W2320974311 created "2016-06-24" @default.
- W2320974311 creator A5019090382 @default.
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- W2320974311 date "2012-06-22" @default.
- W2320974311 modified "2023-10-02" @default.
- W2320974311 title "Group Additivity Values for Estimating the Enthalpy of Formation of Organic Compounds: An Update and Reappraisal. 2. C, H, N, O, S, and Halogens" @default.
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- W2320974311 doi "https://doi.org/10.1021/jp303780m" @default.
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