1,2-Propadiene-1,3-dione
- Formula: C3O2
- Molecular weight: 68.0309
- IUPAC Standard InChI: InChI=1S/C3O2/c4-2-1-3-5
- 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
Go To: Top, Condensed phase thermochemistry data, Phase change 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 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
Go To: Top, Gas phase thermochemistry data, Phase change 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: 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
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 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. |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, 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]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, References
- Symbols used in this document:
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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