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    • Ideal-Gas Thermodynamic Properties for Organic Compounds Containing Up to 7 C, O, or N Atoms

    Metadata Updated: September 30, 2025

    This data set contains enthalpies of formation, entropies, heat capacities, and thermal enthalpies for about 400 compounds available in the NIST TRC SOURCE database. The enthalpies of formation are computed using the ab initio-based protocol reported in the references below. The other properties are calculated by statistical thermodynamics using the "rigid rotor - harmonic oscillator" approximation. The conformational contributions are found by the Gibbs energy averaging of the properties of the conformers.

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

    Downloads & Resources

    References

    https://doi.org/10.1021/acs.jctc.8b00593
    https://doi.org/10.1021/acs.jpca.7b03195

    Dates

    Metadata Created Date September 30, 2025
    Metadata Updated Date September 30, 2025

    Metadata Source

    Harvested from Commerce Non Spatial Data.json Harvest Source

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date September 30, 2025
    Metadata Updated Date September 30, 2025
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier ark:/88434/mds2-2561
    Data First Published 2023-03-18
    Language en
    Data Last Modified 2022-02-25 00:00:00
    Category Physics:Thermodynamics, Chemistry:Theoretical chemistry and modeling, Chemistry:Thermochemical properties
    Public Access Level public
    Bureau Code 006:55
    Metadata Context https://project-open-data.cio.gov/v1.1/schema/catalog.jsonld
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
    Harvest Object Id 1cf207b1-4038-4bf7-a981-edc51bb75441
    Harvest Source Id bce99b55-29c1-47be-b214-b8e71e9180b1
    Harvest Source Title Commerce Non Spatial Data.json Harvest Source
    License https://www.nist.gov/open/license
    Program Code 006:045
    Related Documents https://doi.org/10.1021/acs.jctc.8b00593, https://doi.org/10.1021/acs.jpca.7b03195
    Source Datajson Identifier True
    Source Hash 15f5f92e7cf1573c4ac54ddf705316c3761be212c769ec86c891405a4e8ede0a
    Source Schema Version 1.1

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