Prediction of Enthalpy of Formation in the Solid State (at 298.15 K) Using Second-Order Group Contributions—Part 2: Carbon-Hydrogen, Carbon-Hydrogen-Oxygen, and Carbon-Hydrogen-Nitrogen-Oxygen Compounds

Abstract : A program has been undertaken to develop a new group contribution method, based on Benson's group additivity technique, estimate as precisely as possible solid state enthalpies of formation, at 298.15 K, of C-H compounds, C-H-O compounds, and C-H-N-O compounds. A set of 1017 experimental values of the enthalpy of formation has been studied and compared to the predicted values of this new method as well as the method of Domalski and Hearing. This new estimation technique leads to a higher precision and reliability. With the inclusion of additional group values, a wider range of compounds can be studied (compared to the Domalski and Hearing technique). Comparison with a quantum mechanical method [Rice et al., Combust. Flame 118, 445 (1999)] shows that the list of group contribution values, ring strain corrections, and non-nearest neighbor interactions provided here yields better estimates overall. Prediction of Enthalpy of Formation in the Solid State (at 298.15 K) Using Second-Order Group Contributions-Part 2: Carbon-Hydrogen, Carbon-Hydrogen-Oxygen, and Carbon-Hydrogen-Nitrogen-Oxygen Compounds.
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https://hal-ensta-paris.archives-ouvertes.fr//hal-01179665
Contributor : Didier Dalmazzone <>
Submitted on : Thursday, July 23, 2015 - 10:21:42 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 2: Carbon-Hydrogen, Carbon-Hydrogen-Oxygen, and Carbon-Hydrogen-Nitrogen-Oxygen Compounds. Journal of Physical and Chemical Reference Data, American Institute of Physics, 2007, 36 (1), pp.19-58. ⟨10.1063/1.2435401⟩. ⟨hal-01179665⟩

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