摘要
为了表征脂肪醇的性质,根据脂肪醇分子的拓扑结构特点构建了脂肪醇的距离矩阵,并将距离矩阵的最大本征值定义为拓扑指数A,并计算了60余种脂肪醇分子的拓扑指数A。采用回归分析方法建立空腔表面积(CSA)、折光指数(n_D)、溶解度(lgS_w)以及辛醇/水分配系数(lgK_w)等多种物理化学性质的QSPR模型。结果表明,这些物理化学性质与拓扑指数A,均具有良好的相关关系,相关系数均在0.99以上,所建QSPR模型方程稳定性良好,预测能力强,如实反应了这些物理化学性质的变化规律,可用于其它物理化学性质的预测。
To characterize the properties of aliphatic alcohols,distance matrix of aliphatic alcohol was constructed based on the topological-structure characteristics of aliphatic alcohols,the maximal eigenvalue of distance matrix was defined consequently as topological index A.The topological indexes A of more than 60 kinds of aliphatic alcohols were calculated.To build the quantitative structure-property relationship（QSPR） models between some properties of aliphatic alcohols including cavity surface area（CSA）, refractive index（nD）,solubility（lgSw） and octanol/water partition coefficient（lgKw）,and topological index A,regression analyses were carried out.The results show that the good correlation relationship exist between these properties of aliphatic alcohols and topological index A,the correlation coefficient are above 0.99,and QSPR model has good stability and predictive power.Therefore, the QSPR model can reflect the change rule of physical chemistry properties of aliphatic alcohols better,and can be used to predict other physical chemistry properties of aliphatic alcohols.Of course,the topological indexes A is limited to characterize the first-order structure of molecules,and can not be used to predict some structure such as cis-tran isomers which will be enhanced in the future.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2010年第7期879-884,共6页
Computers and Applied Chemistry
基金
天津师范大学青年(教育)基金资助(52LJ81)
