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ThermoML: an XML-Based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 5. Speciation and Complex Equilibria

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Thermodynamics Research Center (TRC), Thermophysical Properties Division, National Institute of Standards and Technology, 325 Broadway, Boulder, Colorado 80305-3347, United States
Biochemical Science Division, National Institute of Standards and Technology, Mail Stop 8312, 100 Bureau Drive, 227/B208, Gaithersburg, Maryland 20899, United States
University of Toronto, Department of Pharmacy, 144 College Street, Toronto, ON, M5S 3M2 Canada
University of Texas, M.D. Anderson Cancer Center, 1515 Holcombe Boulevard, P.O. Box 1000, Houston, Texas 77030, United States
Rutgers University, Department of Chemistry and Chemical Biology, 610 Taylor Road, Piscataway, New Jersey 08854, United States
Chemistry Department, University of Glasgow, Glasgow G12 8QQ, United Kingdom
Schlumberger Technology Corporation, 125 Industrial Blvd., Sugar Land, Texas 77478, United States
Department of Chemical and Process Engineering, University of Canterbury, Private Bag 4800, Christchurch, New Zealand
School of Engineering Sciences, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom
Chemical and Biochemical Reference Data Division, National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, Maryland 20899-8380, United States
Rio Tinto Technology and Innovation, 1 Research Avenue, Bundoora, VIC 3083 Australia
School of Chemical and Mathematical Sciences, Murdoch University, Murdoch, WA 6150 Australia
School of Natural Sciences, University of Western Sydney, BCRI Parramatta Campus, Locked Bag 1797, Penrith South, NSW 1797 Australia
†“ThermoML” is the reserved namespace for the XML-based IUPAC standard for experimental and critically evaluated thermodynamic property data storage and capture (
* To whom correspondence should be addressed. E-mail: [email protected]
Cite this: J. Chem. Eng. Data 2011, 56, 2, 307–316
Publication Date (Web):January 7, 2011
Copyright © 2011 American Chemical Society

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    ThermoML is an XML-based approach for storage and exchange of measured and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the representation of speciation and complex equilibria are described. The text of ThermoML (xml) is provided to illustrate application of the new extensions. These are provided as Supporting Information together with the complete updated ThermoML schema.

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    Supporting Information

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    Six use cases. The use-case numbers and the properties or elements that they demonstrate are listed here. Use Case 1 demonstrates the element sPhaseDescription [string]. The example involves the enthalpy of formation for a hydrocarbon. (15)Use Case 2 demonstrates the element nElectronNumber [numerical, integer]. This use case includes an example of the reaction property Potential difference of an electrochemical cell, V. The use case is based on an electrochemical study designed to determine the Gibbs energy of formation of an inorganic compound. (18)Use Case 3 demonstrates the element eStandardState [enumeration] for all participants of a reaction at once and for each participant individually. This use case includes an example of the logarithmic representation of an equilibrium constant in ThermoML. The use case is based on a study of the dissociation constants of some amines and alkanolamines. (19)Use Case 4 provides examples of representation in ThermoML of the mixture properties mean ionic activity and mean ionic activity coefficient. The use case is based on a study of the (NaCl + water) system. (20)Use Case 5 provides an example of representation of transport numbers for an ion in solution. The particular chemical system used in the example is aqueous LaCl3. (21)Use Case 6 provides an example of representation for the enthalpy of ion formation at infinite dilution and for a gaseous ion. The use case demonstrates representation of values from the NBS Tables. (22) The complete text of the ThermoML schema (in text format) with the extensions described here, plus those for biomaterials. (4) This material is available free of charge via the Internet at

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