我国QSPR在预测有机物沸点中的研究进展  

Domestic Research Development of Quantitative Structure Property Relationship in Prediction Organics Boiling Temperature

作　　者：李瑜哲 吴高胜 艾波 许保云 王世忠 宗睿 Li Yuzhe;Wu Gaosheng;Ai Bo;Xu Baoyun;Wang Shizhong;Zong Rui(Shanghai Research Institute of Chemical Industry Co.,Ltd.,Shanghai 200062,China)

机构地区：[1]上海化工研究院有限公司,上海200062

出　　处：《山东化工》2020年第12期46-48,50,共4页Shandong Chemical Industry

摘　　要：定量结构-性质相关(QSPR)研究是一种寻求分子结构与化合物性质潜在关系的方法,本文简述了QSPR的基本原理与研究方法,详细介绍了QSPR在烃类、芳香族、含氧脂肪族和卤代烃沸点预测中的进展,以及其在二元共沸混合物共沸点预测中的研究现状,对QSPR预测二元共沸混合物的共沸温度展开了讨论,最后指出QSPR方法具有预测有机物沸点方面的强大能力,和协助化工过程计算与设计的巨大潜力。Quantitative structure-property relationship is a method to find the potential relationship between molecular structure and property.In this paper,the general QSPR theory and calculate method areintroduced,the development of QSPR boiling temperatureprediction model for hydrocarbon,aromatic,oxygen-containing aliphatic,and halohydrocarbon isdescribed,the research of QSPR azeotropic temperature prediction model for binary mixture is discussed.The research development indicates QSPR is a powerful method to predict the boiling temperatureof organics,and has great potential in assisting chemical process calculation and design.

关 键 词：定量结构-性质相关 沸点 预测 共沸温度 

分 类 号：O621.2[理学—有机化学]