脂肪醇的密度与分子结构之间关系的理论探讨

THEORETICAL STUDY ON THE RELATIONSHIP BETWEEN THE DENSITY OF ALIPHATIC ALCOHOL AND ITS MOLECULAR STRUCTURE

本文用图论方法探讨了脂肪醇的密度与其分子结构之间的关系,提出一个结构基础明确的定量关系式.对脂肪醇的计划结果表明,密度计算值与实验值之间的一致性令人满意.此方法不仅阐明了脂肪醇的密度与其分子结构之间关系的实质,而且提供了一种预测脂肪醇密度的有效方法.

The relationship between the density of aliphatic alcohol and its molecular structure is studied with the graph theory,based on the characteristics of molecular structure,and a quantitative relation is developed which can be used to predict the density ρ of liquid aliphatic alcohol at 293k ρ=a_0+a_1exp(—λw_k^(2/3))+a_2p_3+a_3s_1+a_4s_2 where λ and a_i(i=0～4) are constants,w_k,p_3,s_1 and s_2 are respectively the first,second,third and fourth order structural information indexes defined in this paper.The results calculated show that the predicted val- ues agree with the experimental values satisfactorily,and the average ralative deviation is 0.435% for 57 kinds of aliphatic alcohols.