Estimation of Melting Points of Organic Compounds

• Published in: Industrial & engineering chemistry research Vol. 43; no. 23; pp. 7618 - 7621
• Main Authors: Jain, Akash, Yang, Gang, Yalkowsky, Samuel H
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Washington, DC American Chemical Society 10.11.2004
• Subjects: Applied sciences; Chemical engineering; Exact sciences and technology; Melting point
• ISSN: 0888-5885; 1520-5045
• DOI: 10.1021/ie049378m

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.