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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Gas phase thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -22.38 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1968 |
ΔfH°gas | -23.38 ± 0.44 | kcal/mol | Ccr | Kybett, Johnson, et al., 1965 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 65.982 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1968 |
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 | 12.38820 | 25.47230 |
B | 19.61740 | 0.719032 |
C | -10.73210 | -0.139989 |
D | 2.182310 | 0.009413 |
E | -0.118302 | -2.884699 |
F | -27.25189 | -36.62729 |
G | 74.91740 | 87.87349 |
H | -22.38000 | -22.38000 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in June, 1968 | Data last reviewed in June, 1968 |
Condensed phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -29.03 ± 0.24 | kcal/mol | Ccr | Kybett, Johnson, et al., 1965 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -253.13 | kcal/mol | Ccr | Kybett, Johnson, et al., 1965 | Corresponding ΔfHºliquid = -29.02 kcal/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 (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
6.26 | 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 (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
160.96 to 248.78 | 4.5776 | 1207.884 | -14.911 | McDougall and Kilpatrick, 1965, 2 | Coefficents calculated by NIST from author's data. |
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 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
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Additional Data
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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 |
Vibrational and/or electronic energy levels
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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: Takehiko Shimanouchi
Symmetry: Dxh Symmetry Number σ = 2
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
σg+ | 1 | CO s-str | 2196 | B | ia | 2196.5 W | gas | |||
σg+ | 2 | CC s-str | 786 | B | ia | 786.1 W p | gas | |||
σu+ | 3 | CO a-str | 2258 | B | 2258 S | gas | ||||
σu+ | 4 | CC a-str | 1573 | B | 1573 S | gas | ||||
πg | 5 | CCO bend | 573 | C | ia | |||||
πu | 6 | CCO bend | 550 | B | 550 S | gas | 573.0 W | gas | ||
πu | 7 | CCC bend | 61 | B | 61 | gas | ||||
Source: Shimanouchi, 1972
Notes
S | Strong |
W | Weak |
ia | Inactive |
p | Polarized |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
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]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas 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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