ESTIMATION OF NORMAL BOILING POINTS FROM GROUP CONTRIBUTIONS

Authors
STEIN SE BROWN RL
Citation
Se. Stein et Rl. Brown, ESTIMATION OF NORMAL BOILING POINTS FROM GROUP CONTRIBUTIONS, Journal of chemical information and computer sciences, 34(3), 1994, pp. 581-587
Citations number
16
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
34
Issue
3
Year of publication
1994
Pages
581 - 587
Database
ISI
SICI code
0095-2338(1994)34:3<581:EONBPF>2.0.ZU;2-4
Abstract
A group contribution method for normal boiling point estimations was d eveloped using a data base of 4426 diverse organic compounds. With thi s 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 ab solute error was 20.4 K with a 4.3 average percent error. A vapor pres sure equation was tested and used to extrapolate boiling points measur ed at reduced pressure. Thus this method may also be used to predict v apor pressures.