关键词: 沸点, 硫醇, 拓扑, 分子结构, 硫醚, 结构与性能关系

Based on the chemical topology, a new method is developed which can be used to study the structure-property relationship of molecules containing heteroatoms. In this paper distance matrix is used to describle molecules structure and dyeing factors are proposed to distinguish the difference among the atoms in molecular. The method is used to study the relationship between boiling point and molecular structure of mercaptan and thioether, and a quantitative relation is proposed that can be used to characterize the structure-property relationship and to predict the boiling point. The calculated results show that teh predicted boiling points are in good agreement with the experimental data, and the mean relative deviation is 0.240%. Not only can the quantitative relation predict the boiling points of mercaptan and thioether, but can help to understand the structure-property relationship of matter.

Key words: MOLECULAR STRUCTURE, BOILING POINTS, TOPOLOGY, SULFUR ETHER, STRUCTURE AND PROPERTY CORRELATION, MERCAPTAN