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Article

ThermoMLAn XML-Based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 2. Uncertainties

Supporting Info

Robert D. Chirico,* Michael Frenkel, and Vladimir V. Diky

Thermodynamics Research Center (TRC), Physical and Chemical Properties Division, National Institute of Standards and Technology, 325 Broadway, Boulder, Colorado 80305-3328

Kenneth N. Marsh

Department of Chemical and Process Engineering, University of Canterbury, Private Bag 4800, Christchurch, New Zealand

Randolph C. Wilhoit

Texas Experimental Engineering Station, Texas A&M University System, College Station, Texas 77843

J. Chem. Eng. Data, 2003, 48 (5), pp 1344–1359

DOI: 10.1021/je034088i

Publication Date (Web): June 26, 2003

Corresponding author. Phone: (303)-497-4126. Fax: (303)-497-5044. E-mail: chirico@boulder.nist.gov.

Abstract

ThermoML is an XML-based approach for storage and exchange of experimental and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the expression of uncertainties are described. Basic principles, scope, and description of all new structural elements are discussed. Representation of upper and lower limits for property values is also addressed. ThermoML covers essentially all experimentally determined thermodynamic and transport property data (more than 120 properties) for pure compounds, multicomponent mixtures, and chemical reactions (including change-of-state and equilibrium). Properties of polymers and radicals and some properties of ionic systems are not represented at present. The present role of ThermoML in global data submission and dissemination is discussed with particular emphasis on cooperation between major journals in the field and the Thermodynamics Research Center (TRC) at the National Institute of Standards and Technology. The text of several data files illustrating the expression of uncertainties in ThermoML format for pure compounds, mixtures, and chemical reactions are provided as Supporting Information, as well as the complete updated ThermoML schema text.

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