| 应用QSPR方法预测烷烃的临界体积 |
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| 引用本文： | 王克强,刘百基.应用QSPR方法预测烷烃的临界体积[J].洛阳师范学院学报,1999(2). |
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| 作者姓名： | 王克强 刘百基 |
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| 作者单位： | 洛阳师专化学系!洛阳，471022，洛阳师专化学系!洛阳，471022 |
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| 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。
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| 关 键 词： | 烷烃 临界体积 QSPR 预测方法 |
Prediction of the Critical Volume of Alkanes Using A Quantitative Structure-Property Relationship |
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| Wang Keqiang ,Liu Baiji.Prediction of the Critical Volume of Alkanes Using A Quantitative Structure-Property Relationship[J].Journal of Luoyang Teachers College,1999(2). |
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| Authors: | Wang Keqiang Liu Baiji |
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| Abstract: | 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. |
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| Keywords: | alkane critical volume QSPR predicting method |
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