用拓扑方法研究烷烃的标准生成焓

Study on Paraffin Standard Enthalpy of Formation by Topological Theory

利用约化 Wiener指数 WC以及路径数 P2 、P3研究了饱和烷烃标准生成焓与分子的拓扑结构的关系。通过建立△ H 0f 与 WC、P2 、P3之间的 Q SPR模型 ,提出了一种直接从分子的拓扑结构预测烷烃标准生成焓的简便方法。 75个烷烃的标准生成焓计算值与实验值的平均偏差为 1.5 7,预测值与文献值十分一致 ,结果表明拓扑指数WC、P2 、P3和烷烃的标准生成焓具有良好的相关性。

Both the reduced Wiener W C and path numbers P 2,P 3 were used to correlate with standard enthalpy of formation of paraffin.A quantitative structure property relationship(QSPR) between W C,P 2,P 3 and △H 0 f was established and used to directly estimate △H 0 f of paraffin from their topological structures. The absolute relative average deviation between calculated values and experimental data was 1.57 for 75 alkanes.The predicted values were in good agreement with literature data. The results suggested index W C and path numbers P 2,P 3 was highly correlated with △H 0 f of paraffin.