Molecular geometry and melting point related properties

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

Melting point and melting-related properties are important in many fields of research. However, they are relatively hard to predict. In this study, an intuitive and simple model, which integrates both additive group contribution values and nonadditive molecular geometric descriptors, has been developed for the estimation of the total enthalpy and entropy of melting as well as the melting point. This model is evaluated using the available reported values of 557 structurally diverse compounds from various molecular shape families. The predicted values are in good agreement with the experimental values of all 3 properties studied. The average absolute errors for the estimation of enthalpy and entropy of melting are 1.80 kJ/mol, 7.09 J/K mol, respectively. The average absolute error for predicting the melting point is 23.14 K, which is much less than that of the well-known EPI Suite program (60.29 K).

Original languageEnglish (US)
Pages (from-to)16750-16754
Number of pages5
JournalIndustrial and Engineering Chemistry Research
Volume51
Issue number51
DOIs
StatePublished - Dec 26 2012

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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