Studies on the Relationship between Boiling Points of Alkyl Naphthalenes and Their Molecular Structures by Using Molecular Topology

An approach based on the molecular topology is used to study the relationship between the boiling points of alkyl naphthalenes and their molecular structures, and a quantitative relation is developed which can be used to characterize the structure-property relationship and to predict the boiling points of alkyl naphthalenes. The results show that the predicted boiling points are in good agreement with the experimental data, and the mean relative deviation is 0.43% and absolute deviation is 2.37K for 70 kinds of alkyl naphthalenes (C 10 ～C 22 ). Not only can the quantitative relation be predicted of the boiling points of alkyl naphthalenes, but can help to understand the structure-property relationship of matter.