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    • Ideal-gas Thermochemical Properties for Carbon Dioxide and its Isotopologues Calculated from Partition Functions

    Metadata Updated: July 29, 2022

    Tabulations at 1 K intervals from 1 K to 6000 K of the partition function and standard-state isobaric heat capacity, entropy, and enthalpy for the 12 natural isotopologues of CO2, along with their standard uncertainties. Calculations performed with a partition function constructed from spectroscopic and theoretical data as described in the Appendix of the paper by A.H. Harvey, S.A. Tashkun, and E.W. Lemmon, to be submitted to J. Phys. Chem. Ref. Data. Note that the model does not account for dissociation of the CO2 molecule, making the results incomplete above approximately 3500 K. Text files have numbers for the corresponding isotopologue, where 6, 7, and 8 stand for the oxygen isotopes 16-O, 17-O, and 18-O, and where 2 and 3 stand for the carbon isotopes 12-C and 13-C. Thus, 626 refers to the most abundant isotopologue with two 16-O atoms and one 12-C atom. The file CO2-total.txt has values of the isobaric heat capacity, entropy, and enthalpy, and their standard uncertainties, calculated by averaging the 12 isotopologues according to the natural isotopic abundances as given by IUPAC. These heat capacities were used for the CO2 equation of state presented in the abovementioned paper.

    Access & Use Information

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

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    Dates

    Metadata Created Date March 11, 2021
    Metadata Updated Date July 29, 2022
    Data Update Frequency irregular

    Metadata Source

    Harvested from NIST

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date March 11, 2021
    Metadata Updated Date July 29, 2022
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier ark:/88434/mds2-2364
    Data First Published 2021-02-19
    Language en
    Data Last Modified 2021-02-17 00:00:00
    Category Chemistry:Theoretical chemistry and modeling, Chemistry:Thermochemical properties, Chemistry:Chemical thermodynamics and chemical properties
    Public Access Level public
    Data Update Frequency irregular
    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 eda04649-b088-436f-8871-e0e6b927ff7e
    Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
    Harvest Source Title NIST
    Homepage URL https://data.nist.gov/od/id/mds2-2364
    License https://www.nist.gov/open/license
    Program Code 006:045
    Source Datajson Identifier True
    Source Hash 53ad5d3f3d587558624fa0765f11b2d01af2c741
    Source Schema Version 1.1

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