改进的连接性指数用于链烷烃热力学性质与沸点研究

A novel connectivity index for thermodynamic properties and boiling points research of alkanes

基于邻接矩阵和原子特征值 qi,建立邻接指数 mQ ,用0 Qr,1Q与 85种链烷烃的标准生成焓、标准生成自由能、标准熵和沸点关联 ,相关系数均在0 99以上 ,属于良好模型 .与Randic指数的 mX比较 。

A novel connectivity index mQ based on the adjacency matrix and characteristic value (q i) of carbon atom is derived in this paper. 0Q, 1Q among mQ are very easy to be calculated and have good discriminationg between isomeric alkanes. The properties such as the standard enthalpies of formation, the standard entropies, the standard free energies of formation and boiling points of 85 alkanes are correlated with 0 Q , 1Q of carbon atoms well, and these properties are good models (R>0 99). It is concluded that the index bears good structure selectivity and property relativity compared with Randic's mX.