Computer-assisted study of the relationship between molecular structure and Henry's law constant

The development of a predictive model correlationg 63 molecular structures with the log of Henry's law constant by using computer-assisted methods is presented. A five-variable model using structural descriptors indicates that Henry's law constant may be approximated as a linear function o...

Full description

Saved in:
Bibliographic Details
Published in:Analytical chemistry (Washington) 1992-07, Vol.64 (13), p.1350-1355
Main Authors: Russell, Charles J, Dixon, Steven L, Jurs, Peter C
Format: Article
Language:English
Subjects:
Chemical thermodynamics
Chemistry
Computers
Exact sciences and technology
General and physical chemistry
Molecules
Citations: Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The development of a predictive model correlationg 63 molecular structures with the log of Henry's law constant by using computer-assisted methods is presented. A five-variable model using structural descriptors indicates that Henry's law constant may be approximated as a linear function of factors related to bulk, lipophilicity and polarity.
ISSN:0003-2700
1520-6882
DOI:10.1021/ac00037a009