摘要
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 .9930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
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.
出处
《郑州大学学报（理学版）》
CAS
2004年第1期92-94,共3页
Journal of Zhengzhou University:Natural Science Edition
基金
国家自然科学基金资助项目 编号 2 0 1710 3 4
关键词
脂肪醇
结构参数
溶解度
分配系数
相关性
aliphatic alcohols
structural parameter
solubility
partition coefficients
correlativity
