Where to find equilibrium constants?

Wolfgang Hummel; Montserrat Filella; Darren Rowland

doi:10.1016/j.scitotenv.2019.07.161

Where to find equilibrium constants?

Sci Total Environ. 2019 Nov 20:692:49-59. doi: 10.1016/j.scitotenv.2019.07.161. Epub 2019 Jul 12.

Authors

Wolfgang Hummel¹, Montserrat Filella², Darren Rowland³

Affiliations

¹ Laboratory for Waste Management, Paul Scherrer Institute, Forschungsstrasse 111, CH-5232 Villigen PSI, Switzerland.
² Department F.-A. Forel, University of Geneva, Boulevard Carl-Vogt 66, CH-1205 Geneva, Switzerland. Electronic address: montserrat.filella@unige.ch.
³ Fluid Science and Resources Division, University of Western Australia, Crawley 6009, Australia.

PMID: 31336301
DOI: 10.1016/j.scitotenv.2019.07.161

Abstract

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.

Keywords: Chemical equilibria; Constant compilations; Equilibrium constants; Speciation calculations; Speciation modelling.

Publication types

Review