链烷的物理化学性质及其分子参数的相关性研究

Studies on Correlation between the Physico-Chemical Properties and Molecular Parameters of Alkanes

用N ,N′ ,P ,q ,n等分子参数表征链烷的分子大小、取代参量和相邻取代基的相互作用 .并以其为独立参量 ,通过回归方法建立模型来预测链烷的某些物理化学性质 .对 1～ 9个碳原子链烷的原子化焓、标准生成焓、汽化焓等理化性质的预测表明该模型的原理简单、方法实用、结果可靠 .其预测值与实验值吻合良好 ,且置信度高达 99 5 % .

Molecular parameters of alkanes (N, N', P, q and n) can be used to characterize the size, the substitute parameters and the effect of neighboring substituent. According to N, N', P, q and n using as separate parameter, some physico-chemical properties for alkanes were predicted by regression method. Predicting values of atomization enthalpies, formation enthalpies, aporization enthalpies, molar volume and molar refrangibility are excellently consistent with the literature ones for alkanes that have 1 similar to 9 carbon atoms. The results showed that the model had the advantage of principle simple, method practicality and results credibility, and confidence degree high to 99.5%.