NIST Standard Reference Database 103b

NIST ThermoData Engine Version 10.1 - Pure Compounds, Binary Mixtures and Reactions

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ThermoData Engine is the first product fully implementing all major principles of the concept of dynamic data evaluation formulated at NIST/TRC. This concept requires the development of large electronic databases capable of storing essentially all 'raw' experimental data known to date with detailed descriptions of relevant metadata and uncertainties. The combination of these databases with expert software designed to generate recommended data based on available 'raw' experimental data and their uncertainties leads to the possibility of producing data compilations automatically 'to order' forming a dynamic data infrastructure. The NIST/TRC SOURCE data archival system, currently containing approximately 5.8 million experimental data points, is used in conjunction with ThermoData Engine as a comprehensive storage facility for experimental thermophysical and thermochemical property data. Currently, this database contains property data for approximately 23,000 pure compounds, 51,000 binary mixtures, 14,000 ternary mixtures, and 6,900 chemical reactions.  

The scope of the NIST Standard Reference Database 103b is pure compounds, binary mixtures, ternary mixtures, and chemical reactions. The ThermoData Engine (TDE) software incorporates all major stages of the concept implementation, including data retrieval, grouping, normalization, sorting, consistency enforcement, fitting, and prediction for all major thermophysical properties (about 120 properties total) including density, vapor pressure, heat capacity, enthalpies of phase transitions, critical properties, melting and boiling points, etc. The ThermoData Engine fills the gaps in experimental data by the deployment of the automated group-contribution and corresponding-states property prediction, emphasizes enforcement of consistency between related properties (including those obtained from predictions), provides for flexibility in selection of default data models depending on the particular data scenario, incorporates a large variety of models for secondary fitting, and allows saving of critically evaluated data in the ThermoML format. TDE supports several equations of state for pure compounds (original and modified volume-translated Peng-Robinson, Sanchez-Lacombe, PC-SAFT, and Span-Wagner) and allows user to fit their parameters to experimental and predicted data. Enthalpies of formation are evaluated on the basis of stored experimental enthalpies of combustion and modified Benson group-contribution method. ThermoML output assures compatibility of the ThermoData Engine with any engineering application equipped with a ThermoML software 'reader'. Periodical Web updates of the local TDE-SOURCE database maintain its up-to-date status, providing new data to users of TDE soon after original publication in the literature.  

TDE provides access to single-phase thermodynamic and transport property data, VLE, LLE, and SLE data, and does automated evaluation of most of those properties. Certain properties such as densities, critical, and transport properties are described by special fitting equations; phase equilibria data are described by activity coefficient models selected by the user from the set of supported models: Margules, NRTL, Redlich-Kister, UNIQUAC, van Laar, and Wilson. UNIFAC predictions are generated for mixtures covered by the various versions of the UNIFAC method, including NIST-modified UNIFAC model as well as with COSMO-SAC predictive model. Phase diagrams, isotherms, and isobars based on those models can be calculated and drawn for the user’s convenience. Proprietary data can be entered for inclusion in the evaluation, and the user can influence the evaluation process by changing relative data weights or by rejecting particular data sets. TDE is capable to evaluate thermophysical properties and their uncertainties for multi-component material streams.  

TDE supports evaluation of the thermodynamic properties of chemical reactions such as enthalpies, entropies, Gibbs free energies, and equilibrium constants based on available experimental data as well as group contribution methods. The stored experimental data include calorimetric values for more than 5,200 reactions and reaction equilibrium data for more than 1,600 reactions.  

TDE provides functionality for determination of chemical systems possessing required ranges of thermophysical properties to support the user’s activities in chemical product design, including solvent design for dissolution and extraction. TDE also implements an algorithmic approach to aid users in experiment planning based on the accumulated body of knowledge stored in NIST/TRC SOURCE as well as the TDE prediction models.  

You may browse the Users' Guide to see how this database works.

System Requirements: PC with Microsoft® Windows® XP, Winodws Vista, Windows 7, Windows Server 2003, Windows Server 2008, or Windows Server 2012. At least 2 GBytes of memory is recommended.

For more information please contact:
Standard Reference Data Program
National Institute of Standards and Technology
100 Bureau Dr. Stop 6410
Gaithersburg, MD 20899-6410
(844) 374-0183 (Toll Free)

The scientific contact for the database is:
Chris Muzny, Ph.D
Thermodynamics Research Center (TRC)
NIST Applied Chemicals and Materials Division
325 Broadway Mailcode 647.01
Boulder, CO 80305-3337
303-497-5549 chris.muzny [at] nist.gov

Keywords: thermodynamics; experimental data; data retrieval; grouping; normalization; sorting; consistency enforcement; fitting; prediction; thermophysical; thermochemical; ThermoML;Thermodynamics Research Center

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