结构片断法计算离子型表面活性剂的HLB值

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。

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

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 alkylsulfonates 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 R2>0.988.