连接性指数及其逆指数对烷烃汽化焓的QSPR研究

Connectivity index and its converse index for QSPR study of vaporization enthalpies of alkanes

基于原子特征值(ti)和分子图的邻接矩阵,建构新的连接性指数(mXA)及其逆指数mXB,同时引入相邻取代基修正参数(q)。将1阶指数1XA、1XB和q与链烷烃的汽化焓进行回归分析,结果表明,模型的相关性显著,相关系数达到0.9985,优于前人的工作;而且1XA、1XB对链烷烃异构体具有很强的区分能力,模型的预测值与实验值吻合良好,平均相对误差仅为0.64%。

Based on the atomic characteristic value ti and the adjacency matrix of molecular graph,a novel connectivity index mXA and its converse index mXB（m=1）were constructed.Meanwhile,substituting q for corrected parameter of neighboring substituent was also introduced.Regression analysis was used to investigate the ralationship between 1XA,1XB,q and vaporization enthalpies of alkanes.The results showed that the correlativity of the model was very significant with a correlation coefficient up to 0.9985.Furthermore,the 1XA and 1XB had a good discriminability for isomeric alkanes.The average relative error between predicted values and experimental data was only 0.64%,which was satisfactory in consistency.