Estimation of Entropy of Melting from Molecular Structure: A Non-Group Contribution Method

Abstract

The total entropy of melting for a variety of compounds is estimated by a modification of Walden's rule. This modification accounts for the effects of both molecular rotational symmetry and molecular flexibility upon entropy. The simple semiempirical equation gives an average error of 12.5 J/K·mol when applied to more than 930 different compounds.