Estimation of melting points of organic compounds

Akash Jain; Gang Yang; Samuel H. Yalkowsky

doi:10.1021/ie049378m

Estimation of melting points of organic compounds

Akash Jain, Gang Yang, Samuel H. Yalkowsky

Pharmacology and Toxicology

Research output: Contribution to journal › Article › peer-review

147 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	7618-7621
Number of pages	4
Journal	Industrial and Engineering Chemistry Research
Volume	43
Issue number	23
DOIs	https://doi.org/10.1021/ie049378m
State	Published - Nov 10 2004

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Industrial and Manufacturing Engineering

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abstract = "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.",

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N2 - 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.

AB - 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.

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Estimation of melting points of organic compounds

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