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A bond and group equivalent scheme that allows the calculation of heats of formation for carboxylic acids and esters from ab initio 6-31G* energies has been developed. For a group of 16 compounds, the rms error for the calculated heats of formation was 0.64 kcalimol. Heats of formation have been predicted for an additional seven compounds for which the experimental values are either unknown or suspect. 0 1992 by

A bond energy scheme has been developed and two previously existing schemes have been extended for the calculation of heats of formation of aliphatic amines using ab initio 6-31G" energies in place of experimental data. The results are in good agreement with those obtained experimentally and suggest that this method can be used to predict heats of formation of molecules of this class with an accuracy competitive with good quality experiments, and with probable errors of less than 1 kcal mol-'.

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