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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
Deltafgas-50.66 ± 0.19kcal/molCmFletcher and Pilcher, 1970ALS
Quantity Value Units Method Reference Comment
Deltacgas-205.76 ± 0.18kcal/molCmFletcher and Pilcher, 1970Corresponding «DELTA»fgas = -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.

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 by: Robert L. Brown and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil323.6KN/AWeast and Grasselli, 1989 

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
360000. MN/A 
>300000. MN/A missing citation list effective values that take into account hydration of the aldehydes: kH = ([RCHO] + [RCH(OH)2]) / p(RCHO)

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

IR Spectrum

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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: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

Condensed Phase Spectrum

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IR spectrum
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Additional Data

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Owner Public domain
Origin Pacific Northwest National Laboratory Under IARPA Contract
Date March 2017
State liquid
Instrument Bruker Tensor 27 FTIR
Instrument resolution 2.0 cm-1
IR source Silicon carbide glow bar
Aperture 3 mm
Beam splitter Broadband potassium bromide (KBr)
Detector DLTGS at room temperature
Scanner velocity 10 kHz
Phase correction Mertz
Interferogram zero fill 4x
Spectral interval after zero fill 0.4823 cm-1
Spectral range 7800 to 400 cm-1 (1.282 to 25 microns)
Resolution 0.4821395
Apodization Norton-Beer, Medium
Folding limits 15802 to 0 cm-1
Number of interferograms averaged per single channel spectrum 128

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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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 137

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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:   C2h     Symmetry Number sigma = 2


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

ag 1 CH str 2843  B  ia
ag 2 CO str 1745  B  ia
ag 3 CH bend 1338  D  ia OC
ag 4 CC str 1065  B  ia
ag 5 CCO deform 551  B  ia
au 6 CH bend 801  B 801.36 M gas
au 7 Torsion 127  B 126.5 W gas
bg 8 CH bend 1048  B  ia
bu 9 CH str 2835  B 2835.07 VS gas
bu 10 CO str 1732  C 1732 VS gas
bu 11 CH bend 1312  B 1312.38 S gas
bu 12 CCO deform 339  B 338.55 S gas

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
iaInactive
OCFrequency estimated from an overtone or a combination tone indicated in the parentheses.
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, 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.

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]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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 «alpha»-dicarbonyls, J. Am. Chem. Soc., 1974, 96, 4385. [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, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References