Prediction of Enthalpy of Formation in the Solid State (at 298.15 K) using Second-Order Group Contributions. Part 1. Carbon-Hydrogen and Carbon-Hydrogen-Oxygen Compounds

Abstract : A predictive method, based on Benson's group additivity technique, is developed for calculating the enthalpy of formation in the solid phase, at 298.15K, of carbon-hydrogen compounds and carbon-hydrogen-oxygen compounds. A complete database compiles 398 experimental enthalpies of formation. The whole group contribution values, ring strain corrections, and nonnearest neighbor interactions evaluated are listed. Finally a comparison with Cohen's method indicates that this new estimation method leads to higher precision and reliability.
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https://hal-ensta-paris.archives-ouvertes.fr//hal-01179671
Contributor : Didier Dalmazzone <>
Submitted on : Thursday, July 23, 2015 - 10:28:13 AM
Last modification on : Wednesday, July 3, 2019 - 10:48:04 AM

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Anna Salmon, Didier Dalmazzone. Prediction of Enthalpy of Formation in the Solid State (at 298.15 K) using Second-Order Group Contributions. Part 1. Carbon-Hydrogen and Carbon-Hydrogen-Oxygen Compounds. Journal of Physical and Chemical Reference Data, American Institute of Physics, 2006, 35 (3), pp.1443-1457. ⟨10.1063/1.2203111⟩. ⟨hal-01179671⟩

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