摘要
化学萃取法是分离有机羧酸稀溶液的重要方法之一,羟酸的酸性(pKa)和亲油性(logP)是影响萃取平衡的关键参数。利用QSPR(Quantitative Structure-Property Relationship)的研究方法,对41种有机羧酸的各阶分子连接性指数及其价指数进行了计算。根据线性相关性分析,选择一阶分子连接性路径价指数1cpv作为表征羧酸分子体积因素的参数,同时,将羧酸分子中氧原子的数目NO以及Taft常数s*作为表征羧酸分子电性因素的参数,分别建立了有机羧酸pKa和logP的QSPR数学模型。该模型具有参数少、拟合精度高、预测性好的优点。
Reactive extraction is used widely and effectively in separating dilute carboxylic acid solution, and the extraction behavior depends on the acidity (pKa) and hydrophobicity (logP) of the acids. In this paper, a quantitative structure-property relationship (QSPR) study was carried out for modeling pKa and logP of carboxylic acids. The first-order molecular connectivity valent index 1cpv was selected to present the molecule volume parameter of the acid according to the correlativity analyses of all the molecular connectivity indices. The QSPR models for logP and pKa were developed respectively. The former was correlated with 1cpv and the number of oxygen atoms in acid molecule, and the later was correlated with 1cpv and the Taft substituent parameter s*. These models are simpler and more accurate than those in literature.
出处
《高校化学工程学报》
EI
CAS
CSCD
北大核心
2003年第6期607-611,共5页
Journal of Chemical Engineering of Chinese Universities
基金
国家自然科学基金资助项目( 29836130)。
