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

Metadata Updated: April 1, 2023

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 April 1, 2023
Metadata Updated Date April 1, 2023

Metadata Source

Harvested from NIST

Additional Metadata

Resource Type Dataset
Metadata Created Date April 1, 2023
Metadata Updated Date April 1, 2023
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/data.json
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 611ec6e1-87d7-4f2b-8b3b-c4861e0e42f6
Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
Harvest Source Title NIST
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 3904740d9d89876e7f7db6035de57e656c7bb5e8
Source Schema Version 1.1

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