烷烃摩尔体积和摩尔折光率的QSPR研究  

QSPR Sudies on the Molar Volume and Molar Diopter of Alkanes

作　　者：唐自强[1] 堵锡华[1] 

机构地区：[1]徐州教育学院化学系,江苏徐州221006

出　　处：《辽宁师范大学学报（自然科学版）》2006年第3期331-333,共3页Journal of Liaoning Normal University:Natural Science Edition

基　　金：徐州市科技情报研究基金项目(20058217);徐州教育学院院长基金研究项目(200506HX01)

摘　　要：在分子图的邻接矩阵基础上提出了一个新的价连接性指数mX,该指数易于计算,对烷烃有较高的结构区分能力.mX与烷烃的摩尔体积和摩尔折光率具有良好的线性关系,相关系数均在0.98以上.利用该模型得到的预测值与实验值较为吻合,平均相对误差为0.86%.A novel molecular connectivity index ＂X based on the adjacency matrix was derived in this paper. The index was very easy to calculate and also had good discrimination to alkanes. It is found ＂X highly correlated with the molar volume and molar diopter of alkanes. That all the correlation coefficients are larger than 0.98. Molecular connectivity indices method has been used to established correlation equations. The estimated value were well fitted with experimental results with average relative error ≤0.86%.

关 键 词：价连接性指数 烷烃 摩尔体积 摩尔折光率 QSPR 

分 类 号：O6-051[理学—化学]