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定义并计算了烃类化合物(包括链烃、环烃、芳香烃)的分子距离-边数矢量(μ矢量),藉助多元线性回归技术分别建立了137个烃类化合物的μ矢量与这些物质的正辛醇/水分配系数lgK_(ow)及水溶解度的定量结构/性质相关关系模型.模型具有良好的稳定性和预测能力.说明经改进的μ矢量能更好地反映烃类化合物的结构特性.
The molecular distance-edge vector (μ-vector) of hydrocarbon compounds (including chain hydrocarbons, cyclic hydrocarbons, aromatic hydrocarbons) is defined and calculated. The μ vector of 137 hydrocarbon compounds is established with the help of multiple linear regression N-octanol / water partition coefficient lgK ow and quantitative structure / property correlation model of water solubility.The model has good stability and predictive ability.It shows that the modified μ vector can better reflect the structural characteristics of hydrocarbon compounds .