Carbon dioxide
- Formula: CO2
- Molecular weight: 44.0095
- IUPAC Standard InChIKey: CURLTUGMZLYLDI-UHFFFAOYSA-N
- 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:
- 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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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -94.051 ± 0.031 | kcal/mol | Review | Cox, Wagman, et al., 1984 | CODATA Review value |
ΔfH°gas | -94.054 | kcal/mol | Review | Chase, 1998 | Data last reviewed in September, 1965 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 51.0958 ± 0.0024 | cal/mol*K | Review | Cox, Wagman, et al., 1984 | CODATA Review value |
S°gas,1 bar | 51.097 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in September, 1965 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = 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
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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Temperature (K) | 298. to 1200. | 1200. to 6000. |
---|---|---|
A | 5.974511 | 13.90210 |
B | 13.19000 | 0.650113 |
C | -8.052431 | -0.117660 |
D | 1.899711 | 0.009284 |
E | -0.032657 | -1.540941 |
F | -96.46451 | -101.7970 |
G | 54.55141 | 63.00490 |
H | -94.05411 | -94.05411 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in September, 1965 | Data last reviewed in September, 1965 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Gas Chromatography, References, Notes
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 13.777 ± 0.001 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 129.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 123.3 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
-0.599986 | EIAE | Knapp, Echt, et al., 1986 | Unbound but in -0.3 eV well, from (CO2)n; B |
-1.60 ± 0.10 | NBIE | Compton, Reinhardt, et al., 1975 | B |
Ionization energy determinations
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C+ | 25. ± 2. | O2 | PI | Hitchcock, Brion, et al., 1980 | LLK |
C+ | 22.7 ± 0.2 | O2 | EI | Bussieres and Marmet, 1977 | LLK |
C+ | 27.8 ± 0.1 | 2O | EI | Bussieres and Marmet, 1977 | LLK |
C+ | 24.6 ± 1.0 | O2 | EI | Crowe and McConkey, 1974 | LLK |
C+ | 28.4 ± 0.6 | 2O | EI | Cuthbert, Farren, et al., 1968 | RDSH |
C+ | 14.2 ± 0.5 | 2O | EI | Cuthbert, Farren, et al., 1968 | RDSH |
C+ | 23.2 ± 0.5 | O2 | EI | Cuthbert, Farren, et al., 1968 | RDSH |
CO+ | 19. ± 2. | O | PI | Hitchcock, Brion, et al., 1980 | LLK |
CO+ | 19.466 | O | PE | Eland and Berkowitz, 1977, 2 | LLK |
CO+ | 19.42 ± 0.075 | O | EI | Bussieres and Marmet, 1977 | LLK |
CO+ | 19.466 | O | PE | Kronebusch and Berkowitz, 1976 | LLK |
CO+ | 20.9 ± 1.0 | O | EI | Crowe and McConkey, 1974 | LLK |
CO+ | 29.0 | O | PI | Samson and Gardner, 1973 | LLK |
O+ | 19. ± 1. | CO | PI | Hitchcock, Brion, et al., 1980 | LLK |
O+ | 19.071 | CO | PE | Eland and Berkowitz, 1977, 2 | LLK |
O+ | 19.05 ± 0.05 | CO | EI | Bussieres and Marmet, 1977 | LLK |
O+ | 19.067 | CO | PE | Kronebusch and Berkowitz, 1976 | LLK |
O+ | 19.393 ± 0.008 | ? | PI | Parr and Taylor, 1974 | LLK |
O+ | 22.6 ± 1.0 | CO | EI | Crowe and McConkey, 1974 | LLK |
O+ | 19.10 ± 0.01 | CO | PI | Dibeler and Walker, 1967 | RDSH |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Squalane | 27. | 154. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 49. | 153. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 67. | 152. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 152. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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, 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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