Journal
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
Volume 35, Issue 3, Pages 1443-1457Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2203111
Keywords
enthalpy of formation; group additivity; organic compounds; prediction; thermochemical properties
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A predictive method, based on Benson's group additivity technique, is developed for calculating the enthalpy of formation in the solid phase, at 298.15 K, 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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