Laboratory for Waste Management, Paul Scherrer Institute, Forschungsstrasse 111, CH-5232 Villigen PSI, Switzerland.
Department F.-A. Forel, University of Geneva, Boulevard Carl-Vogt 66, CH-1205 Geneva, Switzerland.
Sci Total Environ. 2019 Nov 20;692:49-59. doi: 10.1016/j.scitotenv.2019.07.161. Epub 2019 Jul 12.
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.
任何平衡建模计算的关键部分都是选择平衡常数，这些常数量化了金属和配体之间相互作用的强度。对于刚接触溶液化学领域的研究人员来说，找到合适的平衡常数以获得可靠的模型结果可能会有问题。已经发表了许多大型的平衡常数值编目，每个编目都有其自身的局限性、涵盖范围和可用性。这项工作调查了十一个主要的平衡常数编目，包括来自 IUPAC、NIST 和 NEA 等权威机构的编目。对于调查的每个编目，都详细介绍了其历史背景和基础项目、数据库的范围（包括的金属和配体的范围）以及该项目产生的出版物或计算机数据库的当前可用性。还讨论了不同数据编目者在对每个编目的关键评估中采用的各种方法。
