一种研究脂肪酮溶解度和辛醇/水分配系数的拓扑新方法  

On Aliphatic Ketone's Solubilities and Their Octanol/Water Partition Coefficients:A New Topological Method

作　　者：周长会[1] 吴启勋[1] 侯庆高[2] 赵长秋[2] 

机构地区：[1]青海民族大学化学与生命科学学院,中国西宁810007 [2]聊城大学化学化工学院,中国聊城252059

出　　处：《湖南师范大学自然科学学报》2012年第4期51-54,共4页Journal of Natural Science of Hunan Normal University

基　　金：国家自然科学基金资助项目(20772055)

摘　　要：利用杂原子与相邻碳原子价层电子数比值的一半作为两顶点的距离,在脂肪酮的邻接矩阵和距离矩阵的基础上,定义了新拓扑指数M并计算16种脂肪酮的拓扑指数值M.运用SPSS13.0将M与脂肪酮的辛醇/水分配系数和溶解度进行逐步回归,取得了较好的相关性(R>0.99).比直接利用相邻两原子间真实距离与C-C真实距离之比的方法更简便.由于拓扑指数M能够较好地表征脂肪酮分子结构,因而可以较好地预测其有关性质.Based on the aliphatic ketone's adjacency matrix and distance matrix,and the distance between two vertexes equal to half the ratio of the valence electron number in heteroatom to that in adjacent carbon atom,a new topological index M is defined and used for calculation of 16 aliphatic ketones.A good linear correlation(R>0.99) between M and octanol/water partition coefficient or solubility of aliphatic ketones was obtained through the SPSS13.0 regression analysis.Compared with the method directly using actual distance ratio of adjacent two atoms to C-C bond,the proposed topological method is more convenient and can predict the related properties of aliphatic ketones because the topological index M could better characterize their molecular structure of aliphatic ketones.

关 键 词：拓扑指数 QSPR 价层电子 回归模型 残差分析 

分 类 号：O623[理学—有机化学] O641[理学—化学]