Estimation of Melting Points of Organic Compounds

A combination of additive group contributions and nonadditive molecular parameters is employed
to estimate the normal melting points of 1215 organic compounds. The melting points are
calculated from the ratio of the total phase change enthalpy and entropy of melting. The total
phase change enthalpy of melting is calculated from the enthalpic group contributions, whereas
the total phase change entropy of melting is estimated using a semiempirical equation based
on only two nonadditive molecular parameters. The average absolute error in estimating the
melting points of these organic compounds is 33.2 K. This is a relatively low value considering
the wide range of pharmaceutically and environmentally relevant organic compounds included
in this data set.