用复合基团拓扑空间方法估算有机化合物沸点

Calculation of Thermal Insulation Thickness of Steam Heating Pipeline

近年来,随着化工计算发展迅速,对物质的某一物性估算也有多种方法。本文介绍一种用复合物拓扑空间法估算有机化合物的沸点的方法,与已有的分子拓扑方法不同,该方法用基团-邻接原子对的方法来表征基团本身的影响以及基团在分子中的环境的影响。在模型参数不是很多的的情况下,用该方法估算有机化合物沸点,可使物性估算准确度有较大的提高。

In recent years,with the rapid development of chemical engineering calculation,the physical properties of substances also have a variety of estimation methods. A method of complex topological space to estimate organic compounds boiling method was described. Different with the method of molecular topology,the method characterized environmental groups as well as the group＇s own influence in the molecule by the way of group-adjacent atoms. In the case of not many model parameters,estimating the boiling point of the organic compound by this method can greatly improve the accuracy of estimating of properties.