有机物临界性质预测方法研究的进展  

Process in predicting organic critical properties

作　　者：伍科[1] 邓文生[1] 贾冬梅[1] 

机构地区：[1]北京理工大学化工与环境学院,北京100081

出　　处：《计算机与应用化学》2009年第1期125-128,共4页Computers and Applied Chemistry

摘　　要：临界性质是物质的基本物理性质,也是关联各种物性数据的基本数据。不但常用于化工相变计算,而且广泛用于对应状态法中。取得物质临界性质的方法一般有两种:实测方法和预测方法。然而直接测定难度较大,特别是对于不稳定物质。后来便着重研究临界性质预测的方法,预测方法包括:与其它物性相关联的预测法、基团贡献法、结构描述子预测法等。本文在对比分析各种临界性质预测法的基础上,探讨各种方法的应用前景。Critical properties are regarded as the basic properties of pure compound. They are also the original data that can be used to compute other basic physical properties. As a result, they are usually not only used in phase transition computation but also correspond- ing state principle. According to the past research report, we can obtain the critical property through directly measuring method and prediction method. However, due to the difficulty of directly measuring critical properties, especially for the unstable substances, researchers gradually focus on prediction method only. The prediction method subdivided into several kinds that include prediction method with other properties, group contribution method and structure descriptor method and so on. In this paper, these methods are also evaluated and the potential development of them in critical property predicting field is prospected at the same time.

关 键 词：临界性质 关联预测法 基团贡献法 结构描述子法 

分 类 号：O621.21[理学—有机化学] TQ015.9[理学—化学]