饱和一元醇物理化学性质的定量探讨

Quantitative Inquisition of the Physicochemical Properties of Saturated Monobasic Alcohol

拓扑指数ｘｚ、路径数ｐ１和ｓ１、ｓ２是表征饱和一元醇分子大小、支化度、形状和羟基位置等结构特征的重要参量．本文提出计算饱和一元醇物理化学性质Ｐ的定量公式为：Ｐ＝ａ０＋ａ１ｐ１＋ａ２ｘ２／３ｚ＋ａ３ｓ１＋ａ４ｓ２式中ａ０、ａ１、ａ２、ａ３和ａ４为系数，对于某一物理化学性质为一定值．本文预测了含１０个碳原子以内的饱和一元醇的原子化热ΔＨａ、气相生成热ΔＨｇｔ、摩尔折射Ｒｍ、蒸发热ΔＨｖ、摩尔磁化率ＸＭ、液体密度Ｄ２０４、沸点Ｂ．Ｐ．、保留体积ｌｏｇＶｇ和分配系数ｌｏｇＰ等９项物理化学性质．

The topological index XZ,numbers of path P 1,S 1 and S 2 can be used to characterize the size,branchins and shape of saturated monobasic alcohol,and site of hydroxyl in alcohol.With this,a quatitative formula for calculating physicochemical properteis P of saturated monobasic alcohol is obtained,i.e.P=a 0+a 1P 1+a 2X 2/3 z+a 3S 1+a 4S 2Where a 0,a 1,a 2,a 3 and a 4 are coefficient,and constant for the physicochemical property.Hence we can take formula (1) to predict nine physicochemical properties of saturated monobasic alcohol,including heat of atomization,formation heat of gas phase,molar refration,evaporating heat,molar magnetization,liquid density,normal boiling point,reserve volume and coefficient.It has been demonstrated that the method possesses the advantage of easy computation and clear structural significance.The results are also satisfactory.