Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (9): 1548-1552. Previous Articles     Next Articles

Original Articles

定量结构-性质相关原理在阴离子表面活性剂临界胶束浓度预测中的应用

王正武;李干佐;张笑一;李丽   

  1. 山东大学,济南(250100);贵州师范大学化学系,贵阳(550001)
  • 出版日期:2002-09-15 发布日期:2002-09-15

Prediction on Critical Micelle Concentration of Anionic Surfactants in Aqueous Solution: Quantitative Structure-Property Relationship Approach

Wang Zhengwu;Li Ganzuo;Zhang Xiaoyi;Li Li   

  1. Key Laboratory of Colloid and Interface Chemistry for State Education Ministry, Shandong University,Jinan(250100);Department of Chemistry, Guizhou Normal University,Guiyang(550001)
  • Online:2002-09-15 Published:2002-09-15

To predict critical micelle concentration (cmc) of anionic surfactants in aqueous solution, a quantitative structure-property relationship (QSPR) has been found the descriptors of eight series including 40 anionic surfactants. The best-regressed model includes six descriptors: the Kier & Hall index of zero order KHO of the hydrophobic fragment of the surfactant, the total molecular energy E_T, the heat of molecular formation ΔH_f, the molecular dipole moment D and the energies of frontier molecular orbits E_(LUMO) and E_(HOMO) of the surfactant. The established best general QSPR between lg cmc and the descriptors produces the relevant coefficient of multiple determination high up to 0.9778.

Key words: STRUCTURE AND PROPERTY CORRELATION, MICELLE, SURFACTANTS, FRONTIER ORBITAL THEORY

CLC Number: