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  4. Fugacity calculations using estimated physicochemical properties
 
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1993
Journal Article
Title

Fugacity calculations using estimated physicochemical properties

Abstract
Fagacity calculations according to Mackay and Paterson have been performed for a set of 114 chemicals. Calculations using experimental input parameters and calculations based on estimated parameters are comparatively presented. It is shown that estimated parameters are useful for an estimation of environmental distribution provided the estimation methods are chosen carefully and experimental melting points as well as boiling points are available. Estimation methods for vapour pressure and water solubility need further development.
Author(s)
Müller, M.
Klein, W.
Journal
SAR and QSAR in Environmental Research  
DOI
10.1080/10629369308028832
Language
English
IUCT  
Keyword(s)
  • fugacity

  • Henrys law constant

  • QSAR

  • vapour pressure

  • water solubility

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