Where to find equilibrium constants?

A crucial part of any equilibrium modelling calculation is the selection of equilibrium constants that quantify the strength of interactions between metals and ligands. For researchers new to the field of solution chemistry, locating suitable equilibrium constants that lead to reliable model results...

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Veröffentlicht in:The Science of the total environment 2019-11, Vol.692, p.49-59
Hauptverfasser: Hummel, Wolfgang, Filella, Montserrat, Rowland, Darren
Format: Artikel
Sprache:eng
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Zusammenfassung:A crucial part of any equilibrium modelling calculation is the selection of equilibrium constants that quantify the strength of interactions between metals and ligands. For researchers new to the field of solution chemistry, locating suitable equilibrium constants that lead to reliable model results can be problematic. Numerous large compilations of equilibrium constant values have been published each having their own limitations, coverage and availability. This work surveys eleven major compilations of equilibrium constants including those from authoritative groups such as IUPAC, NIST, and NEA. For each compilation surveyed, details are given related to the historical background and underlying project, scope of the database with respect to range of included metals and ligands, and the present-day availability of publications or computer databases resulting from the project. The various methods employed by different data compilers in their critical assessment for each compilation are also discussed. [Display omitted] •This guide is intended to be used by newcomers to equilibrium modelling calculations.•Modelling aqueous solutions is relevant in environment, toxicology and regulatory.•Finding the best constants to feed equilibrium models is not a straightforward task.•This work surveys critical and non-critical compilations of equilibrium constants.•History, scope and availability are discussed in a concise and clear way.
ISSN:0048-9697
1879-1026
DOI:10.1016/j.scitotenv.2019.07.161