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多数异构烷烃的物性数据难以获取,且烷烃的物性与其分子结构密切相关。本文分析了异构烷烃与正构烷烃在结构上的差异,提出了用有效碳数描述异构烷烃的分子结构,体现了异构烷烃侧链对其物性的影响。并且根据有效碳数的定义,建立了油品中常见异构烷烃的结构-物性关联方法。对6类异构烷烃的物性计算结果表明,沸点、密度、折光指数的计算值与实测数据的一致性令人满意,沸点的最大绝对误差3.36K,密度的最大绝对误差0.0056g/cm3,折光指数的最大绝对误差为0.0028,计算精度优于文献方法,显示了关联方法的有效性。利用该方法,可预测异构烷烃的物性。
The physical properties of most isoparaffins difficult to obtain data, and the physical properties of alkanes and its molecular structure are closely related. In this paper, the structural differences between isoparaffins and n-alkanes were analyzed. The molecular structure of isoparaffins was described by the effective carbon number. The effect of isoparaffins’ side chains on their physical properties was also demonstrated. According to the definition of effective carbon number, the structure-property correlation method of common isoparaffin in oil products is established. The calculated results of six kinds of isoparaffin show that the calculated values of boiling point, density and refractive index are in good agreement with the measured data, the maximum absolute error of boiling point is 3.36K, the maximum absolute error of density is 0.0056g / cm3, The maximum absolute error of the index is 0.0028, the calculation accuracy is better than the literature method, which shows the effectiveness of the correlation method. Using this method, the physical properties of isoparaffins can be predicted.