脂肪醇溶解度与分子结构之间的定量关系研究

Studies on the Quantitative Relation Between the Solubilities of Aliphatic Alcohols and Their Molecular Structure

直接从脂肪醇的分子结构提取了三个结构参数碳碳键的个数Nc-c,羟基所连接碳原子上的氢原子个数α-H和烷基极化效应指数PEI,来与59种脂肪醇的溶解度进行相关分析,得到方程:-lgSw=-0.9734PEI+0.5821NC-C+0.2011α-H-1.0015。该方程相关系数达到了0.9939,标准偏差仅为0.1933。运用留一法确证该方程具有一定的稳定性和较好的预测能力。该方程所运用参数计算简单,物理意义明确,能够被广泛使用。

Using three parameters, the number of carbon - carbon bond of aliphatic alcohols Nc-c, the number of hydrogen atoms which are contained in the carbon atom linked together the cubstituted group OH α - H and the polarizability effect index of alkane PEI, to correlate with solubilities of 59 aliphatie alcohols. A quantitative structure - retention correlation model was obtained. - lgSw = -0. 9734PEI ＋0. 5821Nc-c ＋0. 2011α- H- 1. 0015. The correlation coefficient of the above correlation model was 0. 9939 and a standard derivation was 0. 1933. The stability and predietivity of the above equation was tested by the leave - one - out cross - validation method. What is more, each of the items in the equation has its explicit physical meaning.