摘要
本文根据分子结构的特点,应用二级结构信息法从理论上系统地探讨了直链伯醇的凝聚型性能与其分子结构间的关系,提出了一个结构基础明确的、适用于直链伯醇凝聚型性能的定量关系,对大量直链伯醇凝聚型性能的计算结果表明,计算值与实验值之间的一致性令人满意。应用本文定量关系,不仅能预测直链伯醇的凝聚型性能,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 the molecular structure and cohesive properties of normal primary alcohols is studied systematically with the two—or- der structural information method for the first time in this paper,and a quantitative relationship is estab- lished which can be used to predict the cohesive properties of normal primary alcohols P=a+bexp(-λW_k^(2/3))+cS Where P is the cohesive property,W_k and S are the first—order and second—order structural inform- stion indices respectively,a,b,c and λ are constants with the property of P.The results calculated show that the predicted Values agree with the experimental values satisfactorily,and the average rela- tive deviations from the experimental values are 0.122% for boiling point,0.278% for density,0. 025% for refractive index.
出处
《青海师范大学学报（自然科学版）》
1993年第3期33-36,共4页
Journal of Qinghai Normal University(Natural Science Edition)
关键词
结构性能关系
二级结构信息法
结构信息指数
定量关系
凝聚型性能
直链伯醇
Structure-property relationship
two-order structural information method
structural information index
quantitative relationship
cohesive property
normal primary alcohol.
