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2001•Journal of Hainan Normal UniversityRequires access

Calculating the Molar Volume of Cycloalkanes Using Topological Method

Keqiang Wang

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Abstract

Based on characteristics and connectivity of the groups in molecules, a method that combined the group contribution method and topological method together was developed, and it can be used to calculate the molar volume of cycloalkanes from molecular structure. The calculated results show that the calculated molar volume of cycloalkanes were in good agreement with the experimental data, and the mean relative deviation was 1.05% for 223 cycloalkanes, and the method had advantages over the group contribution method.

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What this paper is about

Based on characteristics and connectivity of the groups in molecules, a method that combined the group contribution method and topological method together was developed, and it can be used to calculate the molar volume of cycloalkanes from molecular structure. The calculated results show that the calculated molar volume of cycloalkanes were in good agreement with the experimental data, and the mean relative deviation was 1.05% for 223 cycloalkanes, and the method had advantages over the group contribution method.

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Available abstract

Based on characteristics and connectivity of the groups in molecules, a method that combined the group contribution method and topological method together was developed, and it can be used to calculate the molar volume of cycloalkanes from molecular structure. The calculated results show that the calculated molar volume of cycloalkanes were in good agreement with the experimental data, and the mean relative deviation was 1.05% for 223 cycloalkanes, and the method had advantages over the group contribution method.

Key concepts: Molar, Volume (thermodynamics), Molar volume, Relative standard deviation, Group contribution method, Thermodynamics, Molecule, Group (periodic table)

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