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Material Measurement Laboratory / Applied Chemicals and Materials Division

Thermodynamics Research Center

ThermoData Engine

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ThermoData Engine (TDE) provides critically evaluated thermodynamic and transport property data using the SOURCE database.

Critical evaluations are based on published experimental data, values predicted from molecular structure, and any data optionally supplied by the user.

TDE example 1

TDE's inference engine combines the millions of experimental data points available through SOURCE with property prediction schemes and heuristics to emulate the evaluation process of a domain expert.

In one package, TDE is capable of generating recommended data compilations to order for hundreds of thousands of pure, binary, and ternary systems and for thousands of chemical reactions.

Features

Full provenance for all experimental and estimated data used to generate recommendations

User control of considered data via client-side addition of proprietary data and control over considered data sources

Recommendation output in ThermoML format

Conversion of data into other units and derived properties for better comparison

Variety of models are supported, and users can separately control importance of each property during fitting.

Models can be applied to pure, binary, ternary, and multicomponent material streams, covering single-phase thermodynamic and transport properties, equations of state, VLE, LLE, SLE, critical properties, phase diagrams, isotherms, isobars, and enthalipes of formation.

Models for reactions cover enthalpies, entropies, Gibbs free energies, and equilibrium constants.

SOURCE compounds and mixtures thereof are searchable via property constraints, including vapor pressure, density, heat capacity, and solvent efficiency.

Proposed experiments can be compared against existing literature values, assessing their likeliness to improve coverage.

documentation and user guides

NIST ThermoData Engine 103a

Pure Compounds

Standard Reference Database Information

User Guide

NIST ThermoData Engine 103b

Pure Compounds, Binary Mixtures, Ternary Mixtures,  and Reactions

Standard Reference Database Information

User Guide

System requirements

PC with Microsoft® Windows® XP, Windows Vista, Windows 7, Windows Server 2003, Windows Server 2008,  Windows Server 2012, or Windows 10. At least 2 GBytes of memory is recommended.

Licensing Info

TDE is distributed by the Standard Reference Data Program.

Citation Guide

TRC requests that works utilizing TDE include citations.

In-text:

Data provided via the NIST ThermoData Engine+(SRD#103a or #103b)+[version] was used.

Bibliography: depending on version, one of

NIST Standard Reference Database 103a: ThermoData Engine (Version). https://www.nist.gov/srd/nist-standard-reference-database-103a

NIST Standard Reference Database 103b: ThermoData Engine (Version). https://www.nist.gov/srd/nist-standard-reference-database-103b

 

Liability Statements

The data and other information in these computer files have been carefully extracted from the original articles by the authors and were checked for completeness by NIST/TRC personnel before posting. Neither the Journal publisher, nor its editors, nor NIST/TRC warrant or represent, expressly or implied, the correctness or accuracy of the content of information contained in these files, nor its fitness for any use or for any purpose, nor can they, or will they, accept any liability or responsibility whatever for the consequences of its use or misuse by anyone. In any individual case of application, the respective user must check the correctness by consulting other relevant sources of information.

The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high-quality copy of the program and database and to verify that the methods and data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the program and database.

Chemical thermodynamics and chemical properties, Thermochemical properties and Reference data

Contacts

Created February 8, 2017, Updated February 18, 2025