摘要
根据分子结构的特点,用结构信息法探讨了单烯烃的密度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.对149种单烯烃的计算表明,计算值与实验值之间的一致性令人满意,平均误差0.518％。应用本文定量关系,不仅能够预测烯烃的密度,而且有助于揭示物质结构性能关系之间的奥秘。
According to the characteristics of Molecular Structure, the relationship between densities of alkenes and
its molecular structure is studied systematically for the first time in this paper, and a quantitative relation is
developed which can be used to predict the density of alkene
ρ=a+b exp(-λW_k^(2/3))+cP_3+dS_1+eS_2
where ρis the density, a, b, c, d and λare constants, W_k, P_3, S_1 and S_2 are respectively the first-order, sec-
ond-order, third-order and fourth-order structural information indexes defined in this paper. The results cal-
culated show that the predicted results agree with the experimental values satis factorilly, and the average de-
viations from the experimental values is 0.518％ for 149 alkenes.
出处
《科技通报》
1993年第2期96-99,共4页
Bulletin of Science and Technology
关键词
密度
单烯烃
分子结构
structure-property relationship
structural information index
quantitative relation
density
alkene
