取代酚类化合物正辛醇/水分配系数的测定及估算

The Determination and Prediction of Octanol-water Partition Coefficient of Subtituted Phenols

采用摇瓶-分光光度法测定了12种取代酚的正辛醇/水分配系数,并采用GC-K双水平基团贡献法进行了估算,估算平均相对误差为4.49%。同时给出了四个第二水平基团的贡献值。为高污染物取代酚的后续研究提供了基础数据,同时四个新基团的提出及回归为GC-K双水平基团贡献法的应用范围的拓广提供了支持。

The octanol-water partition coefficients are determined by means of shaking flask and spectrophotometer.Their prediction are carried out by GC-K two levels group-contribution method.In the paper,four second-level groups and their values are presented.The average relative error of all the 12 substituted phenols is 4.49%.The work provides the database for the later study of the high polluted substituted phenol.The four new groups and their values to octanol-water partition coefficient takes the widely utilization of GC-K two levels group-contribution method easy.