【摘要】 以空间、电子、热力学等方面的微观性质作为描述符,建立了阴离子表面活性剂Krafft点与微观结构参数之间的关系。这些描述符包括:辛醇/水分配系数LogP、分子能量Energy、最高占据轨道能量HOMO、分子体积V和偶极距Dipole-z等。通过阴离子表面活性剂的Krafft点和5个结构性质参数之间的关系式,可以预测和计算阴离子和其它离子型表面活性剂的Krafft点。更多还原

【Abstract】 The quantitative structure-property relationship was used to predict Krafft point of anionic surfactants. Several structural, electronic, spatial and thermodynamic properties were selected as descriptors to establish the relationship between the macroscopic properties (such as Krafft point) and microscopic structures. These descriptors include the octanol/water partition coefficient, molecular volume, molecular energy, the energy of the highest occupied molecular orbital and molecular dipole. A general five-parameter structure-property relationship between Krafft point and the five descriptors, developed for a set of 35 anionic surfactants (r2 = 0.740), can be used to predict the Krafft point of surfactants without experimental data.更多还原