异构烷烃结构性能关系的理论探讨 Ⅱ、凝聚型性能

本文根据分子结构的特点,应用结构信息法探讨了异构烷烃凝聚型性能与其分子结构之间的关系,提出一个结构基础明确的普适定量关系。对大量异构烷烃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,不仅能够预测异构烷烃的凝聚型性能,而且有助于揭示物质结构性能关系之间的奥秘。

Theoretical Study on the Structure-Property Relationships of Alkane IsomersⅡ Cohesive Properties

According to the characteristics of molecular structure,the relationship between the cohesive proper ties of alkane isotners and its molecular structure is studied with the twoorder structural information method,and a quantitative relation is developed which can be used to predict the cohesive properties of alkans isomers. P=a+bPs+cexp(-λWx2/3) where P is the cohesive property, Wk and P3 are respectively the first-order and second-order struc rural information indices defined in this paper,a,b,c and λ are constants with the property of P. The results calculated show that the results predicted agree with the experimental values satisfactorily. With the application of the quantitative relation proposed in this paper,not only it can be used to pre diet the cohesive properties of alkane isomers.but also is heipful to the discovery of the secret be tween the structure and property of matter.