1,2-Propadiene-1,3-dione


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
Δfgas-93.64kJ/molReviewChase, 1998Data last reviewed in June, 1968
Δfgas-97.8 ± 1.8kJ/molCcrKybett, Johnson, et al., 1965ALS
Quantity Value Units Method Reference Comment
gas,1 bar276.07J/mol*KReviewChase, 1998Data 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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. to 1200.1200. to 6000.
A 51.83223106.5761
B 82.079203.008431
C -44.90311-0.585714
D 9.1307850.039383
E -0.494976-12.06958
F -114.0219-153.2486
G 313.4544367.6627
H -93.63792-93.63792
ReferenceChase, 1998Chase, 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
Δfliquid-121.5 ± 1.0kJ/molCcrKybett, Johnson, et al., 1965 
Quantity Value Units Method Reference Comment
Δcliquid-1059.1kJ/molCcrKybett, Johnson, et al., 1965Corresponding Δfliquid = -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
26.2234.AStephenson and Malanowski, 1987Based 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 248.784.58331207.884-14.911McDougall and Kilpatrick, 1965, 2Coefficents 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 ± 0.15LPESOakes and Ellison, 1986B

Ionization energy determinations

IE (eV) Method Reference Comment
10.605PERabalais, Bergmark, et al., 1972LLK
10.60PEBaker and Turner, 1968RDSH
10.60 ± 0.03PIKim and Roebber, 1966RDSH
10.60SKim and Roebber, 1966RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+18.7 ± 0.32COEIBotter, 1963RDSH
CO+20.1 ± 0.3?EIBotter, 1963RDSH
C2+24.5 ± 0.7?EIBotter, 1963RDSH
C2O+14.7 ± 0.1COEIChen and Holmes, 1994LL
C2O+14.48 ± 0.05COEIChen and Holmes, 1994LL
C2O+15. ± 0.COEIBotter, 1963RDSH
C2O2+15.8?EIBotter, 1963RDSH
C3+29.8 ± 0.4?EIBotter, 1963RDSH
C3O+15.9 ± 0.3OEIBotter, 1963RDSH
O+25.8 ± 0.5?EIBotter, 1963RDSH

References

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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]


Notes

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