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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Journal of Physical and Chemical Reference Data, American Institute of Physics, 2006, 35 (3), pp.1443-1457. 〈10.1063/1.2203111〉
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Contributeur : Didier Dalmazzone <>
Soumis le : jeudi 23 juillet 2015 - 10:28:13
Dernière modification le : vendredi 15 décembre 2017 - 13:30:02

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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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