Experimental and QSPR Studies on n-Octanol/water Partition Coefficient （lgKow） of Substituted Anilin

• 作 者: DAI Yong JIANG Jian-Lin WANG Z
• 机 构: DepartmentofChemicalEngineering,DepartmentofMaterialandChemicalEngineering,CollegeofBiologicalandChe
• 出 处: 结构化学
• 发表日期: 2007年12期
• 关键词: 芳香化合物 辛醇 DFT 分隔系数 substituted aniline n-octanol/water partition coefficient sh
• 基金项目: This work was supported by the National Natural Science Foundation of China （No. 20737001）

The n-octanol/water partition coefficients (lgKow) of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G** level with Gaussian98 program, and the m