Prediction of Standard Enthalpies of Formation
A number of methods for relating the standard enthalpy of formation of a compound in its ideal-gaseous state to its molecular structure are considered in detail by Cox and Pilcher [70COX/PIL]. The most generally applicable parametric schemes are the ‘Benson’, ‘Laidler’ and ‘Allen’ procedures; Cox and Pilcher show that these three methods are mathematically equivalent. However some important steric interactions between non-bonded atoms and conjugative effects between formally localized bonds are not explicitly allowed for in the values for the parameters. They are thus often difficult to estimate to kJ mol−1 accuracy.
KeywordsStandard Enthalpy Acid Ethyl Ester Pentanoic Acid Thermochemical Data Group Code
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