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基于链烷烃的沸点主要取决于烷烃分子的大小和形状的原理,本文利用分子力学MM2和MM+方法对链烷烃分子进行构象优化后,计算出其分子体积(V_m),然后结合侧链碳原子数(N_(sc)),通过关联分析建立了计算链烷烃沸点(T_b)的关系式:In(968.27-T_b)=7.368 28-2.713 04×10~(-2)V_m~(1/2)-7.331 99×10~(-4)N_(sc)~2。研究结果表明,链烷烃的沸点与其分子体积和侧链碳原子数具有很好的相关性(r=0.999 0)。由于这2个参数的物理意义明确,易于理解,而且可以快捷、方便地获得,因而上述公式在预测链烷烃沸点方面有一定应用价值。
Based on the principle that the boiling point of paraffins mainly depends on the size and shape of alkane molecules, molecular dynamics (MM2) and MM + methods are used to optimize the molecular weight of paraffins (V_m) (N_ (sc)), the relationship between the boiling point (T_b) of paraffins and the boiling point (T_b) of the paraffins was established by the correlation analysis: In (968.27-T_b) = 7.368 28-2.713 04 × 10 -2 V_m ~ (1/2) 7.331 99 × 10 ~ (-4) N sc (sc) ~ 2. The results show that the boiling point of paraffin has a good correlation with the molecular volume and the number of carbon atoms in the side chain (r = 0.999 0). Because these two parameters have definite physical meaning, are easy to understand, and can be obtained quickly and easily, the above formula has certain application value in predicting the boiling point of paraffins.