| 有机化合物的闪点与分子组成的关联及预测 |
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| 引用本文： | 王克强,杜仲祥,王捷.有机化合物的闪点与分子组成的关联及预测[J].科技通报,2002,18(3):235-239. |
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| 作者姓名： | 王克强 杜仲祥 王捷 |
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| 作者单位： | 1. 洛阳师范学院化学系,河南,洛阳,471022
2. 许昌职业技术学院,河南,许昌,461000 |
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| 摘 要： | 根据分子结构的特点，通过对有机化合物的闪点和分子组成进行关联，发展了一种预测有机化合物闪点的普适方法－三参数基团贡献法，对750种有机化合物的计算结果表明，闪点预测值与实验值的一致性令人满意，平均误差4．71％，本文方法的提出，不仅揭示了有机化合物的闪点与分子组成之间的定量关系，而且为工程上提出了一种预测闪点的有效方法。
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| 关 键 词： | 有机化合物 闪点 分子组成 关联 预测 基团贡献法 |
| 文章编号： | 1001-7119(2002)03-0235-05 |
| 修稿时间： | 2001年5月11日 |
A New Method for Predicting the Flash Points of Organic Compounds from the Information of Molecular Component |
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| WANG Ke-qiang ,DU Zhong-xiang ,WANG Jie.A New Method for Predicting the Flash Points of Organic Compounds from the Information of Molecular Component[J].Bulletin of Science and Technology,2002,18(3):235-239. |
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| Authors: | WANG Ke-qiang DU Zhong-xiang WANG Jie |
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| Institution: | WANG Ke-qiang 1,DU Zhong-xiang 1,WANG Jie 2 |
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| Abstract: | Based on the characteristics of molecular structure, the correlation was investigated between flash points and molecular component,and a universal method,the three-parameter group contribution method, was developed which can be used to predict the flash points of pure organic compounds. The calculated results showed that the predicted flash points agreed with the experiment data satisfactorily, and the mean relative deviation was 4.71% for 750 compounds. The method can be used not only to reveal the quantitative relation between flash point and molecular component but to predict the flash points of compounds for chemical engineering. |
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| Keywords: | flash point molecular component group contribution method organic compound prediction |
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