Studies on the Quantitative Relation between Molar Volume of Alkane and MOlecular Structure Using Topological Method

Based on characteristics and connectivity of the groups in molecules,a method,which combined the group contribution method and topological method together,was developed,and can be used to calculate the molar volume of alkane from molecular structure.The calculated results show that the calculated molar volume of alkane were in good agreement with the experimental data,and the mean relative deviation was 0.113% for 725 alkanes,and had advantages over the group contribution method.