Molecular geometry and boiling related thermodynamic properties

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Abstract

Boiling related thermodynamic properties are important parameters in research. In this study, a model integrating both additive groups and non-additive molecular geometric factors has been developed for the calculation of boiling enthalpy, entropy and temperature. The calculated values are in good agreement with the measured values of 470 compounds. This model provides a simple and accurate estimation of enthalpy of boiling, entropy of boiling and boiling temperatures with absolute average errors of 0.62 kJ/mol, 1.15 J/K·mol and 7.13 K respectively.

Original languageEnglish (US)
Pages (from-to)250-253
Number of pages4
JournalJournal of Chemical Thermodynamics
Volume54
DOIs
Publication statusPublished - Nov 2012

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Keywords

  • Boiling temperature
  • Enthalpy of boiling
  • Entropy of boiling
  • Group contribution
  • Molecular geometric factor
  • Non-additive properties

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)

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