【摘要】 根据分子中基团的特性和连接性 ,发展了一种计算芳烃摩尔体积的新方法———基团键贡献法 ,该方法将基团贡献法和化学键贡献法有机地结合在一起 ,既考虑分子中基团的特性 ,又考虑基团间的连接性 (化学键 ) ,同时具有基团贡献法和化学键贡献法的特点。应用基团键贡献法对 2 11种芳烃摩尔体积的计算结果表明 ,计算值十分接近实验值 ,平均误差 0 .35 4% ,计算精度显著优于文献方法。更多还原

【Abstract】 Based on characteristics and connectivity of the groups in molecules,a new method,the group contribution method,is developed to calculate the molar volume of aromatic hydrocarbons from molecular structure.The calculated results are that the calculated molar volume of aromatic hydrocarbons were in good agreement with the experimental data,and the mean relative deviation was 0.354% for 211 aromatic hydrocarbons (including alky1 benzenes,alky1 naphthalenes and diphenylalkanes),which have advantages over the group contribution method.更多还原