Estimation of Octanol-Water Partition Coefficient of Chloride Hydrocarbon by Group Contribution Method  

作　　者：梁英华 陈红萍 

机构地区：[1]College of Chemical Engineering and Biological Technical, Hebei Polytechnic University, Tangshan 063009, China

出　　处：《Chinese Journal of Chemical Engineering》2007年第5期715-719,共5页中国化学工程学报（英文版）

摘　　要：A novel method named two-level group contribution （GC-K） method for the estimation of octanol-water partition coefficient （Kow） of chloride hydrocarbon is presented. The equation includes only normal boiling points and molecular weight of compounds. Group contribution parameters of 12 first-level groups and 7 second-level groups for Kow are obtained by correlating experimental data of three types including 57 compounds. By comparing the estimation results of the first-level with that of the two-level groups, it was observed that the latter is better with the addition of the modification of proximity effects. When compared with Marrero＇s three-level group contribution approach and atom-fragment contribution method （AFC）, the accuracy of the average relative error of GC-K by first-level groups is 7.20% and is preferred to other methods.为氯化物烃的 octanol 水分区系数(Kow ) 的评价的命名的二水平的组贡献(GC-K ) 方法被介绍的一个新奇方法。方程包括仅仅正常的沸腾的点和混合物的分子的重量。为 Kow 的 12 个第一水平的组和 7 个秒级的组的组贡献参数被三种类型的相关试验性的数据包括 57 混合物获得。由比较，评价结果与第一水平二水平的组，后者与最近的修正的增加更好，这被观察，这完成。什么时候与 Marrero 的三水平的组贡献途径和原子碎片贡献方法(声频抗流圈) 相比，由第一水平的组的 GC-K 的平均相对错误的精确性是 7.20% 并且被喜欢而不是另外的方法。

关 键 词：chloride hydrocarbon group contribution octanol-water partition coefficient 

分 类 号：O61[理学—无机化学]