NIST ThermoData Engine Version 10.1 - Pure Compounds
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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.
The scope of the NIST Standard Reference Database 103a is pure compounds only.
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 50 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 deployment of automated group-contribution and corresponding-states property predictions, 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 ThermoML format. TDE supports several equations of state for pure compounds (original and modified volume-translated Peng-Robinson, SanchezLacombe, PC-SAFT, and Span-Wagner) and allows the user to fit 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.
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 8550
Gaithersburg, MD 20899-8550
(844) 374-0183 (Toll Free)
The scientific contact for the database is:
Kenneth Kroenlein, Ph.D
Thermodynamics Research Center (TRC)
NIST Applied Chemicals and Materials Division
325 Broadway MS 647.01
Boulder, CO 80305-3337
Keywords: thermodynamics; experimental data; data retrieval; grouping; normalization; sorting; consistency enforcement; fitting; prediction; thermophysical; thermochemical; ThermoML;Thermodynamics Research Center