| 应用基团键贡献法计算液态烷烃的燃烧热 |
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| 引用本文： | 王克强,李勤.应用基团键贡献法计算液态烷烃的燃烧热[J].宁夏大学学报(自然科学版),2000,21(3):239-241. |
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| 作者姓名： | 王克强 李勤 |
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| 作者单位： | 1. 洛阳师范高等专科学校,化学系,河南,洛阳,471022
2. 河南省医药学校,河南,开封,475001 |
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| 摘 要： | 根据分子结构的特点，通过采用染色矩阵和邻接矩阵对分子结构进行矩阵化表征，发展了一种根据分子结构信息预测烷烃燃烧热的热方法－基团键贡献法，该方法将基团贡献法和化学键贡献法有机地结合在一起，既考虑分子中基团的特性，又考虑基团间的连接，是基团贡献法和化学键贡献法的进一步发展，对３０６种液态烷烃的计算结果表明，燃烧热计算值十分接近实验值，平均误差为０．０４７％。
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| 关 键 词： | 分子结构 基团键贡献法 燃烧热 烷烃 |
| 修稿时间： | 1999-05-19 |
A new method for predicting the heat of combustion of liquid alkanes by using the group-bond contribution method |
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| WANG Ke-qiang,LI Qin.A new method for predicting the heat of combustion of liquid alkanes by using the group-bond contribution method[J].Journal of Ningxia University(Natural Science Edition),2000,21(3):239-241. |
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| Authors: | WANG Ke-qiang LI Qin |
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| Abstract: | Based on the characteristics of molecular structure,the dyeing matrix and adjacent matrix are used to characterize molecular structure,and a new method, the group bond contribution method, is developed which can be used for predicting the heat of combustion of liquid alkanes from the information of molecular structure.The calculated results show that the predicted values of the heat combustion are in good agreement with the experimental data, the mean deviation is 0.047% for 306 kinds of alkanes, and has an advantage over the group contribution method which is widely used at present. |
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| Keywords: | molecular structure structure property relationship group bond contribution method heat of combustion |
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