关键词: 结构与性能关系, 分子结构, 结构表征, 拓扑化学, 定量构效关系, 拓扑指数, 沸点, 脂肪族醛, 脂肪族酮

Based on the molecular topology, the colored molecular graph is used to replace the hydrogen-suppressed graph, and distance matrix is used to characterize molecular structure and dyeing factors are proposed to distinguish the difference among the radicals in molecules, a new method, which can be used to study the structure property relationship of molecules containing heteroatoms, is developed. The method is used to study the relationship between boiling points and molecular structures of aldehydes and alkanones, and a quantitative relation that can be used to characterize the structure-property relationship and to predict the boiling points of aldehydes and alkanones is developed. The calculated results show that the predicted boiling points are in good agreement with the experimental data, and the mean relative deviation is 0.21%. Not only can the quantitative relation be used to predicted the boiling points of aldehydes and alkanones, but can help to understand the structure- property relationship of matter.

Key words: ALIPHATIC KETONES, STRUCTURE CHARACTERISTICS, BOILING POINTS, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP, STRUCTURE AND PROPERTY CORRELATION, MOLECULAR STRUCTURE, ALIPHATIC ALDEHYDES