摘要
利用定量结构 活性关系 (QuantitativeStructure PropertyRelationship ,简称QSPR)研究方法 ,选取分子连接性指数和Taft取代基常数σ 分别作为表征羧酸分子体积因素和电性因素的参数 ,建立了描述三辛胺 (TOA)萃取羧酸平衡影响因素亲油性 (lgP)、酸性 (pKa)的QSPR数学模型 .同时 ,选择表征羧酸分子的上述结构参数以及TOA的表观碱度 ,对本文 (Ⅱ )报的 114组一元羧酸的K11进行了多元线性回归 ,获得了具有较高拟合精度的K11的QSPR数学关联式 .
Quantitative Structure-Property Relationship (QSPR) is a useful method in predicting physical and chemical properties based on the molecular structure, which has already been used in many fields successfully. In this paper, molecular connectivity indices combined with electronic parameter σ * were used to develop QSPR models for hydrophobicity (lgP) and acidity (pK a) of 11 mono-carboxylic acids. The calculated values were of good consistency with the experimental values of lgP and pK a. Further, the apparent extraction equilibrium constant K 11 was correlated with the above molecule structure parameters and the specific basicity of TOA based on the result of the second part of this paper, and 114 sets of experimental K 11 approached the correlated data well.
出处
《化工学报》
EI
CAS
CSCD
北大核心
2004年第1期65-68,共4页
CIESC Journal
基金
国家自然科学基金资助项目 (No 2 983 613 0 )~~
关键词
羧酸
QSPR
分子连接性指数
表观萃取平衡常数
carboxylic acid, QSPR, molecular connectivity, apparent extraction equilibrium constant
