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合成并纯化了三种阴离子表面活性剂脂肪醇聚氧乙烯 (3 )醚磺酸钠AE3 SO3 [CnH2n+ 1(OE) 3 SO3 Na (n =12 ,14 ,16) ] .用我们建立的定量结构 -性质相关 (QSPR)模型预测它们的cmc值 ,其结果与表面张力测定的实验值相吻合 ;并用QSPR计算分子中嵌入 0～ 5个EO基团的C12 ESO3 的cmc值 ,表明EO具有疏水性 .从Klevens经验公式和有机概念图均得出 ,EO链对AE3 SO3 疏水性的贡献随烷基链长增加 (n =12～ 16)而逐渐减弱 ,3个EO基团分别相当于 2 .4,2 .3 ,2 .2个CH2 的疏水作用 .热力学计算表明 ,在C12 SO3 中引入第 1个EO后 ,胶束形成的ΔG°mic下降约 3kJ/mol,相当于 1个CH2 的疏水作用 ,而第 2和第 3个EO的引入使ΔG°mic下降约 2kJ/mol,即每个EO基团相当于 1/3个CH2 的疏水作用 ;说明随着分子中EO数增加 ,每个EO基团的疏水性减弱 ,亲水性的作用越来越明显 .长期被认作是亲水基团的EO也具有一定的疏水性 .
Three anionic surfactant fatty alcohol polyoxyethylene (3) ether sulfonates AE3SO3 [CnH2n + 1 (OE) 3SO3Na (n = 12, 14,16)] were synthesized and purified. Using the quantitative structure - QSPR model to predict their cmc values. The results are consistent with the experimental values of surface tension measurement. The QcR calculated the cmc values of C12 ESO3 with 0-5 EO groups embedded in the molecule, indicating that EO is hydrophobic From the empirical formula of Klevens and the organic conceptual map, it is concluded that the contribution of EO chain to the hydrophobicity of AE3 SO3 gradually decreases with the increase of alkyl chain length (n = 12-16), and the three EO groups correspond to 2.4 , 2.3, 2.2 CH2 hydrophobicity.The thermodynamic calculations show that after the introduction of the first EO in C12SO3, the micelle formation ΔG ° mic decreased about 3kJ / mol, which is equivalent to the hydrophobic effect of one CH2 , While the introduction of the second and third EO decreased ΔG ° mic by about 2 kJ / mol, that is, each EO group corresponded to the hydrophobic effect of 1/3 CH2. It indicates that with the increase of the number of EO in the molecule, each EO Hydrophobic groups weaken the role of hydrophilic more and more obvious long-term is considered as a hydrophilic group of EO also has a certain hydrophobicity.