Propanoic acid, 2-oxo-
- Formula: C3H4O3
- Molecular weight: 88.0621
- IUPAC Standard InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N
- CAS Registry Number: 127-17-3
- 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: Pyruvic acid; α-Ketopropionic acid; Acetylformic acid; BTS; Pyroracemic Acid; 2-Oxopropanoic acid; 2-Oxopropionic acid; CH3COCOOH
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
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
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.9 | PE | McGlynn and Meeks, 1975 | LLK |
10.42 | PE | McGlynn and Meeks, 1975 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CHO2+ | 10.28 | C2H3O | EI | Holmes, Lossing, et al., 1991 | LL |
C2H4O+ | 10.4 | CO2 | EI | Terlouw, Wezenberg, et al., 1983 | LBLHLM |
C2H4O+ | 10.7 ± 0.2 | CO2 | EI | Terlouw, Wezenberg, et al., 1983 | LBLHLM |
De-protonation reactions
C3H3O3- + =
By formula: C3H3O3- + H+ = C3H4O3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1395. ± 12. | kJ/mol | G+TS | Graul, Schnute, et al., 1990 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1366. ± 12. | kJ/mol | CIDC | Graul, Schnute, et al., 1990 | gas phase; B |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW- 670 |
NIST MS number | 229388 |
Gas Chromatography
Go To: Top, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Other | Methyl Silicone | 1249. | Ardrey and Moffat, 1981 | Program: not specified |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
McGlynn and Meeks, 1975
McGlynn, S.P.; Meeks, J.L.,
Photoelectron spectra of carbonyls: Acetaldehyde, acetamide, biacetyl, pyruvic acid, methyl pyruvate and vamide,
J. Electron Spectrosc. Relat. Phenom., 1975, 6, 269. [all data]
Holmes, Lossing, et al., 1991
Holmes, J.L.; Lossing, F.P.; Mayer, P.M.,
Heats of formation of oxygen-containing organic free radicals from appearance energy measurements,
J. Am. Chem. Soc., 1991, 113, 9723. [all data]
Terlouw, Wezenberg, et al., 1983
Terlouw, J.K.; Wezenberg, J.; Burgers, P.C.; Holmes, J.L.,
New stable isomers of [C2H4O]+ and [C2H4O2]+, the radical cations [CH2COH]+ and [CH3OCOH]+,
J. Chem. Soc., Chem. Commun., 1983, 1121. [all data]
Graul, Schnute, et al., 1990
Graul, S.T.; Schnute, M.E.; Squires, R.R.,
Gas-Phase Acidities of Carboxylic Acids and Alcohols from Collision-Induced Dissociation of Dimer Cluster Ions,
Int. J. Mass Spectrom. Ion Proc., 1990, 96, 2, 181, https://doi.org/10.1016/0168-1176(90)87028-F
. [all data]
Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C.,
Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase,
J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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