Carbon dioxide

• Formula: CO₂
• Molecular weight: 44.0095
• IUPAC Standard InChI: InChI=1S/CO2/c2-1-3 Copy

  
• IUPAC Standard InChIKey: CURLTUGMZLYLDI-UHFFFAOYSA-N Copy
• CAS Registry Number: 124-38-9
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Isotopologues:
  • Carbon dioxide (¹²C¹⁶O₂)
• Other names: Carbon oxide (CO2); Carbonic acid, gas; Carbonic anhydride; Dry ice; CO2; Anhydride carbonique; Carbonica; Kohlendioxyd; Kohlensaure; UN 1013; UN 1845; UN 2187; Cardice; Dricold; Drikold; Carbonic acid anhydride; Khladon 744; R 744
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Phase change data
  • Reaction thermochemistry data: reactions 1 to 50, reactions 51 to 100, reactions 101 to 143
  • Henry's Law data
  • Ion clustering data
  • IR Spectrum
  • Fluid Properties
• Data at other public NIST sites:
  • Electron-Impact Ionization Cross Sections (on physics web site)
  • Gas Phase Kinetics Database
  • Reference simulation: TraPPE Carbon Dioxide
  • X-ray Photoelectron Spectroscopy Database, version 5.0
• Options:
  • Switch to SI units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, "lite" edition (thermophysical and thermochemical data)
• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
    C_p = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Electron affinity determinations

Ionization energy determinations

Appearance energy determinations

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Cox, Wagman, et al., 1984
Cox, J.D.; Wagman, D.D.; Medvedev, V.A., CODATA Key Values for Thermodynamics, Hemisphere Publishing Corp., New York, 1984, 1. [all data]

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Knapp, Echt, et al., 1986
Knapp, A.; Echt, O.; Kreisle, D.; Mark, T.D.; Recknagel, E., Formation of Long-Lived CO₂^-, N₂O^- and their Dimer Anions, by Electron Attachment to van der Walls Clusters, Chem. Phys. Lett., 1986, 126, 3-4, 225, https://doi.org/10.1016/S0009-2614(86)80074-4 . [all data]

Compton, Reinhardt, et al., 1975
Compton, R.N.; Reinhardt, P.W.; Cooper, C.D., Collisional ionization of Na, K, and Cs by CO₂, COS, and CS₂: Molecular electron affinities, J. Chem. Phys., 1975, 63, 3821. [all data]

Wang, Reutt, et al., 1988
Wang, L.; Reutt, J.E.; Lee, Y.T.; Shirley, D.A., High resolution UV photoelectron spectroscopy of CO₂, COS, and CS₂ using supersonic molecular beams, J. Electron Spectrosc. Relat. Phenom., 1988, 47, 167. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Potts and Fattahallah, 1980
Potts, A.W.; Fattahallah, G.H., High-resolution ultraviolet photoelectron spectroscopy of CO₂, COS and CS₂, J. Phys. B:, 1980, 13, 2545. [all data]

Hitchcock, Brion, et al., 1980
Hitchcock, A.P.; Brion, C.E.; Van der Wiel, M.J., Absolute oscillator strengths for valence-shell ionic photofragmentation of N₂O and CO₂(8-75 eV), Chem. Phys., 1980, 45, 461. [all data]

Sahini, Constantin, et al., 1978
Sahini, V.E.; Constantin, V.; Serban, I., Determination of ionization potentials using a MI-1305 mass spectrometer, Rev. Roum. Chim., 1978, 23, 479. [all data]

Mark and Hille, 1978
Mark, T.D.; Hille, E., Cross section for single and double ionization of carbon dioxide by electron impact threshold up to 180 eV, J. Chem. Phys., 1978, 69, 2492. [all data]

Jones and Taylor, 1978
Jones, G.G.; Taylor, J.W., A photoionization study of carbon dioxide dimers in a supersonic molecular beam, J. Chem. Phys., 1978, 68, 1768. [all data]

Frey, Gotchev, et al., 1977
Frey, R.; Gotchev, B.; Kalman, O.F.; Peatman, W.B.; Pollak, H.; Schlag, E.W., Photoionization resonance spectra of CO₂⁺ and threshold electron-ion coincidence measurements of the fragmentation of CO₂⁺, Chem. Phys., 1977, 21, 89. [all data]

Bussieres and Marmet, 1977
Bussieres, N.; Marmet, P., Ionization and dissociative ionization of CO₂ by electron impact, Can. J. Phys., 1977, 55, 1889. [all data]

Kronebusch and Berkowitz, 1976
Kronebusch, P.L.; Berkowitz, J., Photodissociative ionization in the 21-41 eV region: O₂, N₂, CO, NO, CO₂, H₂O, NH₃ and CH₄, Int. J. Mass Spectrom. Ion Phys., 1976, 22, 283. [all data]

Batten, Taylor, et al., 1976
Batten, C.F.; Taylor, J.A.; Meisels, G.G., Photoionization processes at threshold. I. Threshold photoelectron and photoionization spectra of CO₂, J. Chem. Phys., 1976, 65, 3316. [all data]

Parr and Taylor, 1974
Parr, G.R.; Taylor, J.W., Photoionization mass spectrometry. IV. Carbon dioxide, Int. J. Mass Spectrom. Ion Phys., 1974, 14, 467. [all data]

Semenov, Volkov, et al., 1973
Semenov, G.A.; Volkov, A.D.; Franktseva, K.E., Mass-spectrometric study of sodium carbonate vaporization, Tr. Leningrad. Tekhnol. Inst. Tsellyul. Bum. Prom., 1973, 30, 153. [all data]

Parr and Taylor, 1973
Parr, G.R.; Taylor, J.W., A photoionization mass spectrometer utilizing a high intensity molecular beam sampling system and synchrotron radiation, Rev. Sci. Instrum., 1973, 44, 1578. [all data]

Natalis, 1973
Natalis, P., Contribution a la spectroscopie photoelectronique. Effets de l'autoionisation dans less spectres photoelectroniques de molecules diatomiques et triatomiques, Acad. R. Belg. Mem. Cl. Sci. Collect. 8, 1973, 41, 1. [all data]

McCulloh, 1973
McCulloh, K.E., Photoionization of carbon dioxide, J. Chem. Phys., 1973, 59, 4250. [all data]

Frost, Lee, et al., 1973
Frost, D.C.; Lee, S.T.; McDowell, C.A., Photoelectron spectra of OCSe, SCSe, and CSe₂, J. Chem. Phys., 1973, 59, 5484. [all data]

Brundle and Turner, 1969
Brundle, C.R.; Turner, D.W., Studies on the photoionisation of the linear triatomic molecules: N₂O, COS, CS₂ and CO₂ using high-resolution photoelectron spectroscopy, Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 195. [all data]

Eland and Danby, 1968
Eland, J.H.D.; Danby, C.J., Photoelectron spectra and ionic structure of carbon dioxide, carbon disulphide and sulphur dioxide, Intern. J. Mass Spectrom. Ion Phys., 1968, 1, 111. [all data]

Spohr and Puttkamer, 1967
Spohr, R.; Puttkamer, E.v., Energiemessung von Photoelektronen und Franck-Condon-Faktoren der Schwingungsubergange einiger Molekulionen, Z. Naturforsch., 1967, 22a, 705. [all data]

Carette, 1967
Carette, J.-D., Ionisation par impact electronique de CO₂ et N₂O, Can. J. Phys., 1967, 45, 2931. [all data]

Nakata, Watanabe, et al., 1965
Nakata, R.S.; Watanabe, K.; Matsunaga, F.M., Absorption and photoionization coefficients of CO₂ in the region 580-1670 A, Sci. Light (Tokyo), 1965, 14, 54. [all data]

Tanaka, Jursa, et al., 1960
Tanaka, Y.; Jursa, A.S.; LeBlanc, F.J., Higher ionization potentials of linear triatomic molecules. I. CO₂, J. Chem. Phys., 1960, 32, 1199. [all data]

Eland and Berkowitz, 1977
Eland, J.H.D.; Berkowitz, J., Photoionization mass spectrometry of HI and DI at high resolution, J. Chem. Phys., 1977, 67, 5034. [all data]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [all data]

Schweig and Thiel, 1974
Schweig, A.; Thiel, W., Photoionization cross sections: He I- and He II-photoelectron spectra of homologous oxygen and sulphur compounds, Mol. Phys., 1974, 27, 265. [all data]

Potts and Williams, 1974
Potts, A.W.; Williams, T.A., The observation of "forbidden" transitions in He II photoelectron spectra, J. Electron Spectrosc. Relat. Phenom., 1974, 3, 3. [all data]

Crowe and McConkey, 1974
Crowe, A.; McConkey, J.W., Dissociative ionization by electron impact. III. O⁺, CO⁺ and C⁺ from CO₂, J. Phys. B:, 1974, 7, 349. [all data]

Cuthbert, Farren, et al., 1968
Cuthbert, J.; Farren, J.; PrahalladaRao, B.S.; Preece, E.R., Sequential mass spectrometry. III. Ions and fragments from carbon dioxide anddisulphide, J. Phys. B:, 1968, 1, 62. [all data]

Eland and Berkowitz, 1977, 2
Eland, J.H.D.; Berkowitz, J., Formation and predissociation of CO₂⁺(C²Σ⁺_g), J. Chem. Phys., 1977, 67, 2782. [all data]

Samson and Gardner, 1973
Samson, J.A.R.; Gardner, J.L., Fluorescence excitation and photoelectron spectra of CO₂ induced by vacuum ultraviolet radiation between 185 and 716 angstroms, J. Geophys. Res., 1973, 78, 3663. [all data]

Dibeler and Walker, 1967
Dibeler, V.H.; Walker, J.A., Mass spectrometric study of the photoionization of small polyatomic molecules, Advan. Mass Spectrom., 1967, 4, 767. [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  AE	Appearance energy
  EA	Electron affinity
  IE (evaluated)	Recommended ionization energy
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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