Data Publication

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

Sergey A. Tashkun, Allan H. Harvey Author's orcid
Contact: Allan H. Harvey.
Identifier: doi:10.18434/mds2-2364
Version: 1.0...
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 paper: S.A. Tashkun and A.H. Harvey, "Partition Functions and Ideal-Gas Thermodynamics for Carbon Dioxide," submitted to J. Phys. Chem. Ref. Data (2025). 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.
Research Areas
NIST R&D: Chemistry: Theoretical chemistry and modelingChemistry: Thermochemical propertiesChemistry: Chemical thermodynamics and chemical properties
Keywords: carbon dioxideheat capacityenthalpyentropyideal-gas propertiesShow more...
These data are public.
Files

Loading file list...

Version: 1.0...
Cite this dataset
Sergey A. Tashkun, Allan H. Harvey (2021), Ideal-gas Thermochemical Properties for Carbon Dioxide and its Isotopologues Calculated from Partition Functions, National Institute of Standards and Technology, https://doi.org/10.18434/mds2-2364 (Accessed 2025-07-15)
Repository Metadata
Machine-readable descriptions of this dataset are available in the following formats:
NERDm
Access Metrics
Metrics data is not available for all datasets, including this one. This may be because the data is served via servers external to this repository.