一元脂肪胺物理化学性质的定量探讨

Quantitative Inquisition of the physicochemial Properties of Sebacic monobasic Amine

路径数p1 、拓朴指数s1 和s2 等参量 ,是表征一元脂肪胺分子大小、支化度和形状等结构特征的重要参量。本文提出计算一元脂肪胺物理化学性质p的定量公式为 : p =a0 +a1 p1 +a2 s1 +a3s2 (1)预测了 10个碳原子以内的一元脂肪胺的摩尔折射Rm、分配系数logP、折光率n2 0 D、密度ρ(g·cm- 3)、沸点B .P .(0 K)和在水溶液中的pkb 值等

Number of path p 1,the topological indexes s 1 and s 2 can be used to characterize the size,branching and shape of sebacic monobasic amine. With this,a quatitative formula for calulating physicochemical properties P of sebacic monobasic amine is obtained,i.e. p=a 0+a 1p 1+a 2s 1+a 3s 2(1) where a 0,a 1,a 2 and a 3 are coefficient,and constant for the physicochemical property. Hence we can take formula (1) to predict six physicochemical properties of sebacic monobasic amine, including molar refration,distribution coefficient (logP),refractive index,density,boiling point and pk b values for sebacic amine in aqueous solution. It has been domonstracted that the method possesses the advantage of easy computation and clear structural significance. The results are also satistsfactory.