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1,2-Propadiene-1,3-dione


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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
Deltafgas-22.38kcal/molReviewChase, 1998Data last reviewed in June, 1968
Deltafgas-23.38 ± 0.44kcal/molCcrKybett, Johnson, et al., 1965ALS
Quantity Value Units Method Reference Comment
gas,1 bar65.982cal/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 (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. - 1200.1200. - 6000.
A 12.3882025.47230
B 19.617400.719032
C -10.73210-0.139989
D 2.1823100.009413
E -0.118302-2.884699
F -27.25189-36.62729
G 74.9174087.87349
H -22.38000-22.38000
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
Deltafliquid-29.03 ± 0.24kcal/molCcrKybett, Johnson, et al., 1965 
Quantity Value Units Method Reference Comment
Deltacliquid-253.13kcal/molCcrKybett, Johnson, et al., 1965Corresponding «DELTA»fliquid = -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

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
6.26234.AStephenson and Malanowski, 1987Based on data from 161. - 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 - 248.784.57761207.884-14.911McDougall 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

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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Mass spectrum
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Additional Data

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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

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Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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: Takehiko Shimanouchi

Symmetry:   Dxh     Symmetry Number sigma = 2


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

«sigma»g+ 1 CO s-str 2196  B  ia 2196.5 W gas
«sigma»g+ 2 CC s-str 786  B  ia 786.1 W p gas
«sigma»u+ 3 CO a-str 2258  B 2258 S gas
«sigma»u+ 4 CC a-str 1573  B 1573 S gas
«pi»g 5 CCO bend 573  C  ia
«pi»u 6 CCO bend 550  B 550 S gas 573.0 W gas
«pi»u 7 CCC bend 61  B 61 gas

Source: Shimanouchi, 1972

Notes

SStrong
WWeak
iaInactive
pPolarized
B1~3 cm-1 uncertainty
C3~6 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