Estimation of octanol-water partition coefficient of chloride hydrocarbon by group contribution method

作者：Liang Yinghua^*; Chen Hongping

来源：Chinese Journal of Chemical Engineering, 2007, 15(5): 715-719.

DOI：10.1016/S1004-9541(07)60151-7

• chloride hydrocarbon
• group contribution
• octanol-water partition coefficient

A novel method named two-level group contribution (GC-K) method for the estimation of octanol-water partition coefficient (K-ow) 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 K-ow 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.

• 出版日期2007-10
• 单位华北理工大学