QSPR Analysis of the Physicochemical Properties for Phthalic Acid Esters  

作　　者：XU Hui-Ying SHU Tian-Ge WANG Wei ZHU Jian-Qing LU Yin XU Xiao-Lu WU Gang 

机构地区：[1]College of Biology & Environment Engineering,Zhejiang Shuren University [2]Zhenhai Environmental Monitoring Station [3]Department of Basic Courses,Zhejiang Shuren University [4]Shaoxing University

出　　处：《Chinese Journal of Structural Chemistry》2013年第12期1880-1884,共5页结构化学（英文）

基　　金：Supported by the Natural Science Foundation of Zhejiang Province(LY12B07013,LY12C03009);Public Technology Research Project(Analysis and Measurement)of Zhejiang Province(2013C37098);Science and Technology Project of Zhejiang Province(2009C33163)

摘　　要：Based on quantitative structure-property relationship （QSPR） of organic compounds, the molecular connectivity indices of 21 phthalic acid ester compounds were extracted. Relationship between the physicochemical properties （n-octanol/air partition coefficient, vapor pressure, water solubility） and the molecular connectivity indices of phthalic acid ester compounds have been established by multiple linear regression （MLR） method. The results showed that the zero-order valence connectivity index （0Xu） is the topology parameter which affects octanol/water partition coefficient and water solubility, and the topology parameter which affects vapor pressure is the first-order connectivity index （1X）. This indicated to a certain extent_that the molecular connectivity indices can be well used to express the quantitative relationship between the physicochemical properties and structure descriptions of phthalic acid ester compounds. The models constructed have good robustness and highly predictive capability.Based on quantitative structure-property relationship （QSPR） of organic compounds, the molecular connectivity indices of 21 phthalic acid ester compounds were extracted. Relationship between the physicochemical properties （n-octanol/air partition coefficient, vapor pressure, water solubility） and the molecular connectivity indices of phthalic acid ester compounds have been established by multiple linear regression （MLR） method. The results showed that the zero-order valence connectivity index （0Xu） is the topology parameter which affects octanol/water partition coefficient and water solubility, and the topology parameter which affects vapor pressure is the first-order connectivity index （1X）. This indicated to a certain extent_that the molecular connectivity indices can be well used to express the quantitative relationship between the physicochemical properties and structure descriptions of phthalic acid ester compounds. The models constructed have good robustness and highly predictive capability.

关 键 词：phthalic acid esters molecular connectivity index physicochemical property QSPR 

分 类 号：O625.523[理学—有机化学]