有机物正常沸点估算方法的评价  

Evaluation of methods for estimation of normal boiling point of organic compounds

作　　者：周超 赵文英 陈超[1] 陈玉石[3] 项曙光[1] ZHOU Chao;ZHAO Wen-ying;CHEN Chao;CHEN Yu-shi;XIANG Shu-guang(Institute of Process Systems Engineering,Qingdao University of Science&Technology,Qingdao 266042,Shandong Province,China;College of Chemistry and Chemical Engineering,Qilu Normal University,Jinan 250200,Shandong Province,China;Petro-Cyber Works Information Technology Co.Ltd Shanghai Branch,Shanghai 200120,China)

机构地区：[1]青岛科技大学过程系统工程研究所,山东青岛266042 [2]齐鲁师范学院化学与化工学院,山东济南250200 [3]石化盈科信息技术有限责任公司上海分公司,上海200120

出　　处：《化学工程》2021年第11期42-46,共5页Chemical Engineering(China)

基　　金：国家自然科学基金资助项目(22008129)。

摘　　要：为了更准确地估算有机物正常沸点,采用10类(7229种)有机物正常沸点的实验数据对Lydersen-Forman-Thodos、Joback、Joback修正、Constantinou-Gani(C-G)及元素和化学键11种正常沸点估算方法进行评价。通过与实验值比较得到的平均相对误差和相对误差分布,评价11种估算方法预测结果的准确性。结果表明,总体上C-G法最准确,平均相对误差为3.74%;元素和化学键1法次之,平均相对误差为3.86%。C-G法适用于估算醇、醛、酸、醚、含硫和含氮类有机物,元素和化学键4、2、7方法分别对酯类、烃类、酮类、卤素类有机物的估算结果最准确。由于基团拆分原则的限制,C-G法适用范围小于元素和化学键法。To estimate the normal boiling point of organic matter more accurately,the 11 estimation methods of normal boiling point including Lydersen-Forman-Thodos,Joback,modified Joback,Constantinou-Gani(C-G),elements and chemical bonds method were evaluated by the experiment data of 10 kinds of organic compounds(7229 species).The accuracies of 11 estimation methods were demonstrated with the mean relative deviation and distribution of relative deviation.The results indicates that the most accurate method is C-G method,with the average relative deviation of 3.74%.The element and bond 1 method is slightly worse than the C-G method,but it is better than the other estimation methods.The average relative deviation of element and bond 1 method is 3.86%.The C-G method can accurately predict alcohols,aldehydes,acids,ethers,sulfur and nitrogen-containing organic compounds.The element and chemical bond 4,2,and 7 methods are suitable for the prediction of esters,hydrocarbons,ketones and halogen organic compounds.According to the principle of group resolution,the application range of C-G method is smaller than that of the elements and chemical bonds method.

关 键 词：正常沸点 估算方法 有机物 评价 基团贡献 

分 类 号：TQ013.1[化学工程]