Glyoxal


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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-50.66 ± 0.19kcal/molCmFletcher and Pilcher, 1970ALS
Quantity Value Units Method Reference Comment
Δcgas-205.76 ± 0.18kcal/molCmFletcher and Pilcher, 1970Corresponding Δfgas = -50.66 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.69050.Thermodynamics Research Center, 1997p=1 bar. Recommended entropies and heat capacities are in close agreement with other statistically calculated values [ Compton D.A.C., 1977, Hollenstein H., 1980]. Calculation [ Natarajan A., 1982] seems to be erroneous.; GT
9.900100.
10.98150.
12.07200.
13.77273.15
14.40298.15
14.44300.
17.02400.
19.46500.
21.54600.
23.20700.
24.484800.
25.480900.
26.2571000.
26.8741100.
27.3711200.
27.7771300.
28.1141400.
28.391500.

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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

View reactions leading to C2H2O2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.2eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
0.62 ± 0.26R-ACompton, Reinhardt, et al., 1983From ethylene carbonate; G3MP2B3 calculations indicate an EA of ca. 1.0 eV; B

Ionization energy determinations

IE (eV) Method Reference Comment
10.2PEBuhl, Kramme, et al., 1991LL
10.21PITraeger, 1985LBLHLM
9.48 ± 0.08EIReed and Brand, 1958RDSH
10.60 ± 0.05PEVerheijdt and Cerfontain, 1982Vertical value; LBLHLM
10.60PEKimura, Katsumata, et al., 1981Vertical value; LLK
10.6PEVon Niessen, Bieri, et al., 1980Vertical value; LLK
10.52PEArnett, Newkome, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO+11.20HCOPITraeger, 1985LBLHLM
CHO+12.72 ± 0.12CHOEIReed and Brand, 1958RDSH

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.

Fletcher and Pilcher, 1970
Fletcher, R.A.; Pilcher, G., Measurements of heats of combustion by flame calorimetry, Trans. Faraday Soc., 1970, 66, 794-799. [all data]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Compton D.A.C., 1977
Compton D.A.C., Values for the gas-phase thermodynamic functions of conjugated compounds existing as a mixture of conformers, J. Chem. Soc. Perkin Trans. 2, 1977, 1307-1311. [all data]

Hollenstein H., 1980
Hollenstein H., Sum of states, isomeric group and symmetry number of nonrigid molecules, Chem. Phys., 1980, 47, 269-285. [all data]

Natarajan A., 1982
Natarajan A., Vibrational analysis of glyoxal-h2, -d2 and -hd, J. Indian Chem. Soc., 1982, 59, 1156-1157. [all data]

Compton, Reinhardt, et al., 1983
Compton, R.N.; Reinhardt, P.W.; Schweinler, H.C., Formation of gas-phase negative ions in vinylene carbonate, Int. J. Mass Spectrom. Ion Phys., 1983, 49, 113. [all data]

Buhl, Kramme, et al., 1991
Buhl, M.; Kramme, R.; Martin, H.; Mayer, B.; Nowack, G., Konformation und lichtabsorption von hexa-1,5-den-3,4-dion (divinylglyoxal), Chem. Ber., 1991, 124, 821. [all data]

Traeger, 1985
Traeger, J.C., Heat of formation for the formyl cation by photoionization mass spectrometry, Int. J. Mass Spectrom. Ion Processes, 1985, 66, 271. [all data]

Reed and Brand, 1958
Reed, R.I.; Brand, J.C.D., Electron impact studies. Part 4. Glyoxal, methylglyoxal and diacetyl, J. Chem. Soc. Faraday Trans., 1958, 54, 478. [all data]

Verheijdt and Cerfontain, 1982
Verheijdt, P.L.; Cerfontain, H., Dipole moments, spectroscopy, and ground and excited state conformations of cycloalkane-1,2-diones, J. Chem. Soc. Perkin Trans. 2, 1982, 1541. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Von Niessen, Bieri, et al., 1980
Von Niessen, W.; Bieri, G.; Asbrink, L., 30.4 nm He(II) photoelectron spectra of organic molecules. Part III. Oxo-compounds (C,H,O), J. Electron Spectrosc. Relat. Phenom., 1980, 21, 175. [all data]

Arnett, Newkome, et al., 1974
Arnett, J.F.; Newkome, G.; Mattice, W.L.; McGlynn, S.P., Excited electronic states of the α-dicarbonyls, J. Am. Chem. Soc., 1974, 96, 4385. [all data]


Notes

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