ESTIMATION OF NORMAL BOILING POINTS FROM GROUP CONTRIBUTIONS

被引：243

作者：

STEIN, SE

BROWN, RL

机构：

[1] Chemical Kinetics and Thermodynamics Division, National Institute of Standards and Technology, Gaithersburg

[2] Massachusetts 02539, Chappaquiddick Road, Edgartown

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 03期

关键词：

D O I：

10.1021/ci00019a016

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A group contribution method for normal boiling point estimations was developed using a data base of 4426 diverse organic compounds. With this data set, boiling point predictions had a average absolute error of 15.5 K corresponding to a 3.2 average percent error. For a data set of 6584 other compounds, not used in deriving the method, the average absolute error was 20.4 K with a 4.3 average percent error. A vapor pressure equation was tested and used to extrapolate boiling points measured at reduced pressure. Thus this method may also be used to predict vapor pressures.

引用

页码：581 / 587

页数：7

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