物理化学学报 >> 2003, Vol. 19 >> Issue (04): 334-337.doi: 10.3866/PKU.WHXB20030411

研究论文 上一篇    下一篇

用定量结构性质关系预测表面活性剂的浊点

苑世领;蔡政亭;徐桂英;王伟   

  1. 山东大学理论化学研究所, 山东大学胶体与界面化学教育部重点实验室, 济南 250100
  • 收稿日期:2002-08-12 修回日期:2002-11-01 发布日期:2003-04-15
  • 通讯作者: 苑世领 E-mail:shilingyuan@sdu.edu.cn

Prediction of Cloud Point of Nonionic Surfactants Using Quantitative Structure-Property Relationship Method

Yuan Shi-Ling;Cai Zheng-Ting;Xu Gui-Ying;Wang Wei   

  1. Institute of Theoretical Chemistry;Key Laboratory of Colloid &Interface Chemistry of the Education Ministry, Shandong University, Jinan 250100
  • Received:2002-08-12 Revised:2002-11-01 Published:2003-04-15
  • Contact: Yuan Shi-Ling E-mail:shilingyuan@sdu.edu.cn

摘要: 用结构、电子、空间和热力学等性质为描述符,建立了宏观性质非离子表面活性剂浊点与微观结构之间的定量结构性质关系. 这些描述符包括辛醇/水分配系数lgP、分子表面积A、相对分子质量Mr、偶极矩μ-y和μ-z.通过49个非离子表面活性剂浊点的实验数值与五个性质之间的关系式,成功地预测了其他非离子表面活性剂的浊点.

关键词: 非离子表面活性剂, 浊点, 定量结构性质关系, 偶极矩, 分子面积

Abstract: The quantitative structure-property relationship(QSPR) was used to predict cloud point of nonionic surfactants. Several structural, electronic, spatial and thermodynamic properties were selected as descriptors to build the relation between the macroscopic properties (such as cloud point) and microscopic structures. These descriptors include the octanol/water partition coefficient, the molecular area, relative molecular mass and molecular dipole. A general five-parameter structure-property relationship between the logarithm of cloud point and the descriptors, which was developed for a set of 49 nonionic surfactants (r2=0.844), can be sued to predict cloud point of surfactants without the experimental data.

Key words: Nonionic surfactant, Cloud point, Quantitative structure-property relationship, Molecular dipole, Molecular area