估算有机物正常沸点的基团贡献法比较与评价  

Comparison and evaluation of group-contribution techniques for estimating the normal boiling point of organic compounds

作　　者：夏力[1] 金力强[1] 李忠杰[1] 项曙光[1] 

机构地区：[1]青岛科技大学炼油化工高新技术研究所,山东青岛266042

出　　处：《计算机与应用化学》2007年第7期944-948,共5页Computers and Applied Chemistry

摘　　要：利用Joback法、Joback修正法、C-G法、M-P法和许文法估算4068种有机物的正常沸点,并与文献实验值相比较。通过估算精度对比分析,指出了5种估算方法的优缺点,并就它们的估算能力及适用于哪些物质,提出选择的建议。结果:CG2使用简便,能区分同分异构体,估算精度高,是最好的估算方法,估算烷烃、氯衍生物、溴衍生物、脂环烃、芳烃、含氮化合物正常沸点时精度最高,平均相对误差分别为1.86%、3.41%、3.40%、2.84%、3.17%、4.61%;MP2估算碘衍生物正常沸点时精度最高,平均相对误差为3.04%;MP4估算氟衍生物、含氧化合物、含硫化合物正常沸点时精度最高,平均相对误差分别为5.71%、3.75%、2.62%;许文法估算烯烃和炔烃正常沸点时精度最高,平均相对误差分别为1.71%和1.74%;Joback修正法修正效果不明显,有待改进。Use the Joback method, modified Joback method, C-G method, M-P method and Xuwen.method to estimate the normal boiling points（NBP） of 4 068 kinds of organic compounds and compare the estimated results with the experimental value. Through the analysis of the estimation accuracy, the advantages and disadvantages of five methods are detected, which can lead to further guidance for the method selection. The results show that CG2 method.is convenient to use and can differentiate the isomers. It is the best method with high estimation accuracy. Especially for alkane, chloride derivative, bromide derivative, alicyclic hydrocarbon, aromatic hydrocarbon and nitrogen-containing compounds, the estimation accuracy of CG2 is the highest, with average relative error of 1.86% ,3.41% , 3.40% ,2.84% ,3.17% ,4.61% respectively. For iodine derivative, the estimation accuracy of MP2 is the highest, with average relative error of 3.04%. For fluoride derivative, oxygenated hydrocarbon, sulfur-containing compounds, the estimation accuracy of MP4 is the highest, with average relative error of 5.71% ,3.75% ,2.62% respectively. For alkene, alkyne, the estimation accuracy of XuWen is the highest, with averagerelative error of 1.71% and 1.74% respectively. The modified Joback method does not exert obvious effects on the Jobaek method and needs further improvements.

关 键 词：有机物 正常沸点 基团贡献法 比较 评价 

分 类 号：TQ013.1[化学工程]