Health & Environmental Research Online (HERO)


Print Feedback Export to File
8612151 
Journal Article 
The correlation and prediction of infinite dilution activity coefficients of compounds in water at 298.15 K 
Abraham, MH; Acree, WE; Zissimos, AM 
2017 
Yes 
Fluid Phase Equilibria
ISSN: 0378-3812 
ELSEVIER 
AMSTERDAM 
449 
117-129 
English 
WOS:000407406100013 
We have assembled infinite dilution activity coefficients in water at 298 K for 661 varied compounds. For 655 of these compounds we were able to construct a multiple linear regression equation using Abraham descriptors with a standard deviation of 0.29 log units in log gamma infinity. Unlike methods such as ASOG or UNIFAC, our equation does not rely on functional groups, and so we can predict further values of activity coefficients for compounds with functional groups not included in the 655 data base. These include ferrocene, terpenes such as alpha-pinene, and compounds containing phosphorous atoms such as trimethylphosphate and dibutylphosphinic acid. (C) 2017 Elsevier B.V. All rights reserved. 
Activity coefficient; Solubility; Abraham descriptors; Multiple linear regression equation; LIMITING ACTIVITY-COEFFICIENTS; HENRYS LAW CONSTANTS; UNIFAC GROUP-CONTRIBUTION; THERMODYNAMIC PROPERTIES; PARTITION-COEFFICIENTS; TEMPERATURE-DEPENDENCE; ORGANIC SOLUTES; DESCRIPTORS; NONELECTROLYTES