Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (24): 2391-2397. Previous Articles     Next Articles

QSPR模型对AE3SO3表面活性剂的cmc计算及其分子中EO基团对胶束化的作用

王仲妮1, 王正武1,2, 高艳安1, 郑利强1, 刘杰1, 李干佐1, 张高勇1,3   

  1. 1. 山东大学, 胶体与界面化学教育部重点实验室, 济南, 250100;
    2. 江南大学化学与材料工程学院, 无锡, 214036;
    3. 中国日用化学研究院, 太原, 030001
  • 收稿日期:2004-04-07 修回日期:2004-07-15 出版日期:2004-12-28 发布日期:2014-02-17
  • 通讯作者: 李干佐,E-mail:coliw@sdu.edu.cn E-mail:coliw@sdu.edu.cn
  • 基金资助:
    科技部973规划基金(No.G2000078104)、国家自然科学基金(No.30370945)和贵州省省长基金(黔科办No.2002-6)资助项目.

QSPR cmc Calculations for AE3SO3 and the Contribution of EO in Micellization

WANG Zhong-Ni1, WANG Zheng-Wu1,2, GAO Yan-An1, ZHENG Li-Qiang1, LIU Jie1, LI Gan-Zuo1, ZHANG1,3   

  1. 1. Key Laboratory for Colloid and Interface Chemistry, Ministry of Education, Shandong University, Jinan 250100;
    2. School of Chemical and Material Engineering, Southern Yangtze University, Wuxi 214036;
    3. China Research Institute of Daily Chemical Industry, Taiyuan 030001
  • Received:2004-04-07 Revised:2004-07-15 Online:2004-12-28 Published:2014-02-17

Three homologous anionic AE33SO3[CnH2n+1(OE)3SO3Na(n=12, 14, 16)] surfactants were synthesized and purified. Firstly, their critical micelle concentration (cmc) predictions were done on an optimum Quantitative Structure-Property Relationship (QSPR) model created previously, and the cmc values were experimentally measured by use of surface tension method. It can be concluded that the QSPR model is valid due to the good agreement between the calculated results and the experimental data. Secondly, it should be emphasized that the EO segment within AESO3 moiety possesses both hydrophilicity and hydrophobicity. On one hand, from QSPR calculation, Klevens equation and organic concept diagram, the EO segment in AESO3 moiety exhibits hydrophobicity in micellization. Moreover, with increase in alkyl chain length from 12 to 16 for AE 3SO3, the hydrophobicity of EO chain is on a par with that of 2.4, 2.3 and 2.2 CH2 groups respectively. On the other hand, the calculation of the thermodynamic parameters shows that the introduction of the first EO into the dodecyl sulfonate decreases ΔG°mic by about 3 kJ/mol, the same as one CH2 group does. The introduction of the second and the third EO, however, decreases ΔG°mic by about 1 kJ/mol respectively, which reflects that with increase in EO chain the hydrophilicity of the EO unit gets increased.

Key words: sulfonated polyoxyethylene(3)alcohol, critical micelle concentration(cmc), quantitative structure-property relationship(QSPR), hydrophilicity2hydrophobicity of oxyethylene