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 75 0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 ,而且为工程上提供了一种预测闪点的有效方法 .
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.
出处
《科技通报》
北大核心
2002年第3期235-239,共5页
Bulletin of Science and Technology
关键词
有机化合物
闪点
分子组成
关联
预测
基团贡献法
flash point
molecular component
group contribution method
organic compound
prediction
