关键词: 分子拓扑学, 其它基金, 密度, 分子结构, 脂肪酯, 定量关系, 结构与性能关系, 拓扑指数

An approach based on the chemical topology is used to study relationship between density of fatty ester and its molecular structure, distance matrix and dyeing matrix are used to describle the molecular structure, different factors are proposed to distinguish the difference among atoms in molecules, and a quantitative relation is developed which can be used to characterize the structure-property relationship and to predict the dentities of fatty esters. The results show that the predicted values of densities are in good agreement with the experimental data, and the mean relative deviation is 0.545% for 137 kinds of fatty esters. Not only can the quantitative relation predict the densities of fatty esters, but can help to discover the secret among the structure-property relationship.

Key words: MOLECULAR STRUCTURE, STRUCTURE AND PROPERTY CORRELATION, DENSITY