分子连接性指数(~mZ^h)与烷基苯理化性质的相关性研究

Study on correlation between molecular connectivity index (~mZ^h) and physical and chemical properties of alkyl benzenes

定义有机物分子中成键原子点价δiz.基于δiz和分子图的邻接矩阵,建构一种新的分子连接性指数mZh(m=0,1),并研究了0Zh,1Zh与烷基苯的燃烧热、等张比容、沸点、汽化热、标准生成自由能、标准熵、摩尔体积、溶解度、正辛醇/水分配系数等10种物理化学性质的相关性.结果表明:0Zh,1Zh与烷基苯的物理化学性质具有优良的性质相关性,二元相关系数均在0.99以上;以0Zh,1Zh和分子中C原子数NC为自变量的三元线性回归方程对烷基苯理化性质的预测结果相当令人满意.

On the basis of the new atomic valence named iδ^z, which is defined, and the adjacency matrix of molecular topological graph, a novel molecular connectivity indexmZ^h（ m = 0, 1） is constucted. The correlations between 0Z^h, and physical and chemical properties of alkyl benzenes, such as combustion heat, parachor, boiling point, heat of vaporization, standard free energy of formation, standard entropy, molar volume, water solubility, and partition coefficient of n-octanol/water, are investigated. The results show that 0Z^h and 1Z^h have good structure-property correlativity with physical and chemical properties of alkyl benzenes, and all the two variable correlation coefficients are larger than 0.99. For physical and chemical properties of alkyl benzenes, predicted results of the three variable linear regression equations with 0Zh, 1Zh and Nc（the number of carbon atoms in molecule）as independent variable are quite satisfactory.