脂肪酯结构与密度之间定量关系的探讨

根据分子拓扑学, 用描述分子中原子连接性的距离矩阵和反映原子特性的染色矩阵表征分子结构, 发展了一种结构性能关系研究的新方法。据此探讨了脂肪酯结构与密度的关系, 提出了一个既能合理表征脂肪酯结构性能关系, 又能预测密度的定量关系式。

Quantitative study on the relation between density and molecular structure of fatty esters

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 densities 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.