计算脂肪醇沸点的新方法

直接从脂肪醇的分子结构提取4个结构参数:烷基的极化效应指数PEI、碳原子数目Nc、羟基所连接碳原子上的氢原子个数α-H和羟基与支链相对位置差ΔN,与118种脂肪醇的沸点进行相关分析,得到相关模型方程。运用留一法确证模型方程具有较好的稳定性和预测能力。方程所选用的参数计算简单,物理意义明确,能够被广泛使用。

New method for calculating the boiling point of aliphatic alcohols

Using four parameters:the polarizability effect index of alkane PEI,the number of carbon atom of aliphatic alcohols Nc,the number of hydrogen atoms which are contained in the carbon atom linked together the substituted group OH α-H and the relative position of the OH to the branched chain ΔN,the boiling points of 118 aliphatic alcohols were analyzed.A quantitative structure-retention correlation model was obtained.The stability and predictivity of the above equation was tested by the leave-one-out cross-validation method.Each of the items in the equation has its explicit physical meaning.