摘要
路径数P1,P2,P3,P4等是表征醇类化合物分子大小、支化度和形状等结构特征的重要参数.将P1,P2,P3,P4等作为独立变量,用多元线性模型研究醇类化合物结构/性质的定量关系,预测了醇类化合物的蒸发热、沸点、摩尔磁化率、正辛醇/水分配系数等.计算方法简单,结构意义明确,结果令人满意.
The numbers of path 1,2,3,4 (P1 ,P2 ,P3, P4 ) can be used for alcohols to characterize the size, branching and shape of molecules. According to this, we take P1 ,P2 ,P3, P4,3 (the largest point valence of carbon atom) as independent parameters to predict four physicochemical properties(heat of vaporization, boling point, molar magnetic susceptibility, octanol/water partition coefficient)for alcohols. It has been demonstrated that the method possesses the advantage of easy computation and clear structural significance. The results are also satisfactory.
出处
《徐州师范大学学报(自然科学版)》
CAS
2010年第2期64-66,共3页
Journal of Xuzhou Normal University(Natural Science Edition)
基金
江苏省高校自然科学基金资助项目(05KJD150221)
关键词
醇
路径数
定量结构/性质关系
alcohol
number of path
quantitative structure-property relationship(QSPR)