一氟烷烃沸点与分子结构关系的理论探讨

Theoretiacl Study on the Relationship Between Boiling Points of Monofluoroalkane and Lts Molecular Structure

用拓扑方法探讨了一氟烷烃的沸点与其分子结构之间的关系,提出了一个结构基础明确的定量关系式。应用这一定量关系,不仅能够合理表征一氟烷烃结构与沸点的关系,而且能够预测沸点。结果表明,沸点预测值都接近实验值,平均误差仅0.094％。

An approach based on the molecular topology is used to study the relationship between boiling points of monofluoroalkane and its molecular structure, and a quantitative relation is developed which can be used to characterize structcere-property relationship and to predict the boiling points of monofluoroalkanes. The results, calculated from 46 kinds of monofluoroalkanes, Show that the predicted values of boiling points are close to the experimental data, and the mean relative deviation is only 0.094%. Not only can the quantitative velation predict the boiling points of monofluoroalkanes but can help to discover the secret among the structure-property relationship of matter.