A simple group-contribution method for the estimation of aqueous activity coefficients is introduced. The AQUAFAC method derives group values directly from aqueous data. This work shows the fundamental background of how AQUAFAC group values (q-values) are generated. Group values for alkanes, polycyclic aromatic hydrocarbons and alkyl aromatics are given. It is shown that aromatic alkyl substituents contribute differently to the aqueous activity coefficient than do corresponding aliphatic alkyl substituents.
ASJC Scopus subject areas
- Environmental Engineering
- Environmental Chemistry
- Health, Toxicology and Mutagenesis