| 应用QSPR方法预测烯烃的临界体积 |
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| 引用本文： | 王克强. 应用QSPR方法预测烯烃的临界体积[J]. 许昌学院学报, 2000, 0(2) |
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| 作者姓名： | 王克强 |
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| 作者单位： | 洛阳师范专科学校化学系!河南洛阳471022 |
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| 摘 要： | :根据分子拓扑学原理 ,将基团贡献法与拓扑方法有机地结合在一起 ,通过烯烃临界体积与其分子结构之间的定量关系 ,发展一种直接根据分子结构信息预测烯烃临界体积的方法 .对烯烃的预测结果表明 ,临界体积预测值与实验值的一致性令人满意 ,平均误差 1 88% ,计算精度优于基团贡献法
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| 关 键 词： | 烯烃 临界体积 QSPR 预测方法 |
Prediction of the critical volume of alkenes using a quantitative structure property relationship |
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| WANG Ke qiang. Prediction of the critical volume of alkenes using a quantitative structure property relationship[J]. Journal of Xuchang University, 2000, 0(2) |
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| Authors: | WANG Ke qiang |
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| Abstract: | Based on the chemical topology and characteristics of molecular structure,the quantitative relation between critical volume and molecular structure of alkenes is studied,and a new method is developed which can be used to predict the critical volumes of alkenes from the information of molecular structure.The result shows that the predicted critical volumes agree with the experimental data satisfactorily,the mean relative deviation is 1.88%, less than that of the group contribution method. |
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| Keywords: | alkene critical volume QSPR predicting method |
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