饱和脂肪酯物理化学性质的定量探讨

A quantitative inquisition of physicochemical properties of saturated fatty ester

采用改进的分子连接性指数1x,建立了饱和脂肪酸酯物理化学性质p的定量公式:P=a+b1x,式中a、b是系 数,对于某一物理化学性质为一定值.预测了含12个碳原子以内的饱和脂肪酸酯的水溶解度、分配系数、保留体积、 沸点和相对密度等五项物理化学性质.

The topological index 1x can be used to characterize the size, branching and shape of saturated fatty ester. With this, a quantitative formula for calculating physicochemical properties p of saturated fatty ester is obtained, i.e. p=a+b1x, where a and b are coefficients, and constant for the physicochemical property. Here we take this formula to predict five physicochemical properties of saturated fatty ester, including density, coefficient of distribution B.p.(℃), solubility in water and residence volume.