结构片断法计算离子型表面活性剂的HLB值

Simulation of HLB Value for Ion-surfactants by Configuration-fragment Method

运用结构片断法计算离子型表面活性剂的疏水值logP,并将疏水值概念引入Davies基团贡献法以代替该模型中亲油基的基团数,从而建立了计算离子型表面活性剂HLB值的新模型为:HLB=7+∑亲水基基团数-∑疏水基logP。通过与文献列举的17个不同系列离子型表面活性剂的HLB值对照表明,该新模型的计算值与文献值的平均相对偏差为1.68%。采用非线性方法拟合了烷基硫酸钠,烷基磺酸钠和烷基三甲基溴化铵3类典型离子型表面活性剂的CMC和HLB的关系,并得到了其关联方程,拟合结果表明,由新模型得到的关联方程其复相关系数R2>0.988。

Hydrophobe value logP was calculated by configuration-fragment method and the conception of logP was introduced into the Davies＇ group contribution equation to replace the lipophilic group value. A new model was built up to calculate the HLB values of ion-surfactants. By the comparison of the HLB values of 17 ion-surfactants of different series cited from literatures, the average relative deviation between the calculated values by the new model and the published data was obtained as 1.68%. Meanwhile,by non - linear correlation, the relationship between CMC and HLB of the typical three ion-surfactants, sodium alkyl sulfates, sodium aikylsulfonates and alky ltrimethyl ammonium bromides, was correlated. The results indicate that the correlation equations obtained by the new model have a high correlation coefficient of R^2 〉 0. 988.