By the same authors

The prediction of Henry's law constant: A QSPR from fundamental considerations

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Author(s)

  • J C Dearden
  • M T D Cronin
  • J A Sharra
  • C Higgins
  • A B A Boxall
  • C D Watts

Department/unit(s)

Publication details

Title of host publicationQUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ENVIRONMENTAL SCIENCES -
DatePublished - 1997
Pages135-142
Number of pages8
PublisherSETAC PRESS
Place of PublicationPENSACOLA
EditorsF Chen, G Schuurmann
VolumeVII
Original languageEnglish
ISBN (Print)1-880611-23-6

Abstract

The prediction of Henry's law constant (H) is reviewed. The factors that affect ii are discussed, and parameters modeling these factors are used to develop a quantitative structure-property relationship (QSPR) for the prediction of log H, using a training set of 294 compounds. The QSPR contains terms that model hydrogen bonding ability, polarizability, hydrophobicity, and molecular size, and has r(adj)(2) = 0.874, s = 0.769. it was validated using a separate test set of 48 compounds.

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