脂肪胺结构与密度和折光指数关系的探讨

本文用拓扑方法探讨了脂肪胺的密度和折光指数与其分子结构之间的关系。提出一个既适用于密度又适用于折光指数的定量关系。应用这一定量关系, 不仅能够描述脂肪胺密度和折光指数的变化规律。预测脂肪胺的密度和折光指数,而且能够合理表征物质结构与性能之间的关系。

Studies on the relationship between densities refractive indexes of alkyl amine and its molecular structure

An approach based on the molecular topology is used to study the relationship be-tween densities, refractive indexes of alkyl amine and its molecular structure, and a quantitative re-lation is developed which can be used to characterize the structure-property relationship of alkyl amine, and predict the densities and refractive indexes of liquid alkyl amines at 293K where y is the density or refractive index, λ and αi (i=0~4) as constants, Wk, P3, S1 and S2 are respectively the first, second, third and fourth order structural information indexes defined in this paper. The results calculated show that the predicted values of densities and refractive indexes agree with the experimental data satisfactorily, and the mean relative deviations are 0.247% and 0.070% respectively for density and refractive index for 99 kinds of alkyl amines. Not only can the quantitative relation predict the density and refractive index but also can help to dilineate structure-property relationship of the matter.