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

Abstract

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.

Key words: DENSITY, STRUCTURE AND PROPERTY CORRELATION, REFRACTIVE INDEX, TOPOLOGY, ALIPHATIC AMINES

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WANG KEQIANG. Studies on the relationship between densities refractive indexes of alkyl amine and its molecular structure[J]. Chin. J. Org. Chem., 1995, 15(5): 487-492.

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