摘要
根据分子拓朴学原理，通过用顶点矩阵和距离矩阵表征分子结构，将基团贡献法和拓朴方法有机地结合在一起，发展一种根据分子结构信息预测烷烃临界体积的新方法，对158种烷烃的预测结果表明，临界体积预测值与实验值的一致性令人满意，平均相对误差1．56％，计算精度优于文献方法。
Based on the chemical topology and characdristics of moecular structure, the distance matrix and vertex matrix are used to characterize molecular structure, a new method is developed by combining the group contribution method and topological method together, which can be used to predict the critical volumes of alkanes from the molecular structure informaion. The resultS show that the predicted critical volumes agree with the experimntal data satisrfactorily, the mean relative deviation is 1 .56% for 158 kinds of alkanes, which is less than that of the group contribution method.
关键词
烷烃
临界体积
QSPR
预测方法
alkane, critical volume, QSPR, predicting method
