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根据分子中基团的特性和连接性 ,用基团键表征分子结构 ,发展了一种计算烷烃摩尔体积的新方法———基团键贡献法 .该方法既考虑分子中基团的特性 ,又考虑基团间的连接性(化学键 ) ,具有基团贡献法和化学键贡献法的特点 .对 72 5种烷烃的计算结果表明 ,摩尔体积计算值十分接近实验值 ,平均误差 0 .2 4 8% .本方法在一定程度上揭示了烷烃摩尔体积与分子结构之间的定量关系
According to the characteristics and connectivity of the groups in the molecule, the molecular structure is characterized by the group bond, and a new method for calculating the molar volume of the alkane has been developed --- the group bond contribution method. The method not only considers the characteristics of the group in the molecule, And also consider the connectivity between groups (chemical bond), with the group contribution method and the chemical bond contribution method.The calculation results of 72 5 alkanes show that the calculated molar volume is very close to the experimental value, the average error of 0.248 % .This method to a certain extent reveals the quantitative relationship between the molar volume of alkanes and molecular structure