1,2-Propadiene-1,3-dione
- Formula: C3O2
- Molecular weight: 68.0309
- IUPAC Standard InChIKey: GNEVIACKFGQMHB-UHFFFAOYSA-N
- CAS Registry Number: 504-64-3
- 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. - Other names: Carbon suboxide; Carbon oxide (C3O2); C3O2
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -121.5 ± 1.0 | kJ/mol | Ccr | Kybett, Johnson, et al., 1965 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1059.1 | kJ/mol | Ccr | Kybett, Johnson, et al., 1965 | Corresponding ΔfHºliquid = -121.4 kJ/mol (simple calculation by NIST; no Washburn corrections) |
Phase change 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 compiled as indicated in comments:
AC - William E. Acree, Jr., James S. Chickos
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
26.2 | 234. | A | Stephenson and Malanowski, 1987 | Based on data from 161. to 249. K. See also McDougall and Kilpatrick, 1965.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
160.96 to 248.78 | 4.5833 | 1207.884 | -14.911 | McDougall and Kilpatrick, 1965, 2 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LL - Sharon G. Lias and Joel F. Liebman
B - John E. Bartmess
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.85 ± 0.15 | LPES | Oakes and Ellison, 1986 | B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.605 | PE | Rabalais, Bergmark, et al., 1972 | LLK |
10.60 | PE | Baker and Turner, 1968 | RDSH |
10.60 ± 0.03 | PI | Kim and Roebber, 1966 | RDSH |
10.60 | S | Kim and Roebber, 1966 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C+ | 18.7 ± 0.3 | 2CO | EI | Botter, 1963 | RDSH |
CO+ | 20.1 ± 0.3 | ? | EI | Botter, 1963 | RDSH |
C2+ | 24.5 ± 0.7 | ? | EI | Botter, 1963 | RDSH |
C2O+ | 14.7 ± 0.1 | CO | EI | Chen and Holmes, 1994 | LL |
C2O+ | 14.48 ± 0.05 | CO | EI | Chen and Holmes, 1994 | LL |
C2O+ | 15. ± 0. | CO | EI | Botter, 1963 | RDSH |
C2O2+ | 15.8 | ? | EI | Botter, 1963 | RDSH |
C3+ | 29.8 ± 0.4 | ? | EI | Botter, 1963 | RDSH |
C3O+ | 15.9 ± 0.3 | O | EI | Botter, 1963 | RDSH |
O+ | 25.8 ± 0.5 | ? | EI | Botter, 1963 | RDSH |
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
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
NIST MS number | 230 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kybett, Johnson, et al., 1965
Kybett, B.D.; Johnson, G.K.; Barker, C.K.; Margrave, J.L.,
The heats of formation and polymerization of carbon suboxide,
J. Phys. Chem., 1965, 69, 3603-3606. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
McDougall and Kilpatrick, 1965
McDougall, Lee A.; Kilpatrick, John E.,
Entropy and Related Thermodynamic Properties of Carbon Suboxide,
J. Chem. Phys., 1965, 42, 7, 2311, https://doi.org/10.1063/1.1696294
. [all data]
McDougall and Kilpatrick, 1965, 2
McDougall, L.A.; Kilpatrick, J.E.,
Entropy and Related Thermodynamic Properties of Carbon Suboxide,
J. Chem. Phys., 1965, 42, 7, 2311-2321, https://doi.org/10.1063/1.1696294
. [all data]
Oakes and Ellison, 1986
Oakes, J.M.; Ellison, G.B.,
Photoelectron spectroscopy of radical anions,
Tetrahedron, 1986, 42, 6263. [all data]
Rabalais, Bergmark, et al., 1972
Rabalais, J.W.; Bergmark, T.; Werme, L.O.; Karlson, L.; Hussain, M.; Siebahn, K.,
The high-resolution electron spectrum of carbon suboxide
in Electron Spectroscopy, ed. D.A. Shirley (North-Holland Pub. Co., Amsterdam), 1972, 425. [all data]
Baker and Turner, 1968
Baker, C.; Turner, D.W.,
The photoelectron spectrum and ionisation potentials of carbon suboxide,
Chem. Commun., 1968, 400. [all data]
Kim and Roebber, 1966
Kim, H.H.; Roebber, J.L.,
Vacuum-ultraviolet absorption spectrum of carbon suboxide,
J. Chem. Phys., 1966, 44, 1709. [all data]
Botter, 1963
Botter, R.,
Carbon sub-oxide,
Advan. Mass Spectrom., 1963, 2, 540. [all data]
Chen and Holmes, 1994
Chen, H.; Holmes, J.L.,
The generation of OC2O+ and OC2O and a study of ionized OC3O and C2O by tandem mass spectrometry,
Int. J. Mass Spectrom. Ion Processes, 1994, 133, 111. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy EA Electron affinity ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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