脂肪醇结构参数与其水溶解度及分配系数的相关性

以脂肪醇为研究对象,选取3种结构参数,并与脂肪醇溶解度(Sw)、正辛醇/水分配系数(Kow)关联,拟合成2个回归方程,其相关系数分别达到0.993 0和0.995 0.结果表明,C原子数对溶解度、正辛醇/水分配系数的影响最大,官能团位置的影响次之,取代基位置的影响最小.本方法计算简单,结构选择性达到惟一性表征,为预测脂肪醇溶解度和正辛醇/水分配系数提供了有效的办法.

Correlativity Between Structural Parameters and Water Solubility and Partition Coefficients of Aliphatic Alcohols

Three structural parameters are chosen to study aliphatic alcohols. Utilizing the link between the water solubility,partition coefficients of aliphatic alcohols and structural parameters,two linear equations are suggested. The related coefficient is 0.993 0 and 0.995 0 respectively. The result shows that the number of C atoms has the main influence on the boiling points and the water solubility, the next is hydroxyl's position and the least is substitution's position. The structural selectivity is unique and the calculation is simple.Therefore, an effective method to forecast the water solubility and partition coefficients of aliphatic alcohols is provided.