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JESS Solubility Database: A versatile tool for the compilation and evaluation of solubility data

Königsberger, E.ORCID: 0000-0002-4606-0741, Rowland, D., Königsberger, L.C., Hill, M. and May, P. (2014) JESS Solubility Database: A versatile tool for the compilation and evaluation of solubility data. In: 16th International Symposium on Solubility Phenomena and Related Equilibrium Processes, 21 - 25 July, Karlsruhe, Germany


The IUPAC Subcommittee on Solubility and Equilibrium Data has been selecting, editing and reviewing projects and manuscripts for publication as part of the IUPAC-NIST Solubility Data Series (SDS). This series provides comprehensive reviews of data from the primary literature for solubilities of gases, liquids and solids in liquids or solids. Data are compiled in a uniform format, critically evaluated and, where high-quality data from independent sources agree sufficiently, recommended values are proposed [1]. SDS Volume 102 was published recently [2].

A current IUPAC project is dealing with solubilities of subs tances related to urolithiasis [3]. Kidney stones consist of a range of inorganic and organic substances that are sparingly soluble in urine, thereby producing ionic and uncharged aqueous species which can undergo a wide variety of protonation and complexation reactions. Using these data as an example, this work explores the features of the JESS solubility database [4] that assist with the presentation, manipulation and critical evaluation of solubility data. In particular, the unique combination of databases available in JESS for speciation equilibria [5], physicochemical properties of solutions [6] and solubilities provides improved evaluation facilities, including the assessment of thermodynamic consistency among solubility, calorimetric and speciation data as described in a recent SDS volume [7]. Systems of different chemical complexity will highlight the benefits of applying the JESS software package to the production of future SDS volumes.

Item Type: Conference Paper
Murdoch Affiliation(s): School of Engineering and Information Technology
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