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Propanoic acid, 2-oxo-


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
Deltacliquid-278.52kcal/molCcbBlaschko, 1925Heat of combustion corrected for pressure; Corresponding «DELTA»fliquid = -140.26 kcal/mol (simple calculation by NIST; no Washburn corrections)
Quantity Value Units Method Reference Comment
Deltacsolid-278.78kcal/molCcbMeyerhof, Lohmann, et al., 1925Corresponding «DELTA»fsolid = -140.00 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil438.2KN/AAldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
12.3309.AStephenson and Malanowski, 1987Based on data from 294. - 438. K. See also Stull, 1947.; 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
294.6 - 438.5.074202015.122-41.227Stull, 1947Coefficents calculated by NIST from author's data.

Reaction 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: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C3H3O3- + Hydrogen cation = Propanoic acid, 2-oxo-

By formula: C3H3O3- + H+ = C3H4O3

Quantity Value Units Method Reference Comment
Deltar333.5 ± 2.9kcal/molG+TSGraul, Schnute, et al., 1990gas phase
Quantity Value Units Method Reference Comment
Deltar326.5 ± 2.8kcal/molCIDCGraul, Schnute, et al., 1990gas phase

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
300000.5200.QN/A
310000.5100.MN/A

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:
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
9.9PEMcGlynn and Meeks, 1975LLK
10.42PEMcGlynn and Meeks, 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO2+10.28C2H3OEIHolmes, Lossing, et al., 1991LL
C2H4O+10.4CO2EITerlouw, Wezenberg, et al., 1983LBLHLM
C2H4O+10.7 ± 0.2CO2EITerlouw, Wezenberg, et al., 1983LBLHLM

De-protonation reactions

C3H3O3- + Hydrogen cation = Propanoic acid, 2-oxo-

By formula: C3H3O3- + H+ = C3H4O3

Quantity Value Units Method Reference Comment
Deltar333.5 ± 2.9kcal/molG+TSGraul, Schnute, et al., 1990gas phase; B
Quantity Value Units Method Reference Comment
Deltar326.5 ± 2.8kcal/molCIDCGraul, Schnute, et al., 1990gas phase; B

IR Spectrum

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Data compiled by: Coblentz Society, Inc.


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.
Origin Japan AIST/NIMC Database- Spectrum MS-NW- 670
NIST MS number 229388

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Gas Chromatography

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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

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
OtherMethyl Silicone1249.Ardrey and Moffat, 1981Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Blaschko, 1925
Blaschko, H., Uber die Verbrennungswarme der Brenztraubensaure und ihre physiologische Bedeutung, Biochem. Z., 1925, 158, 428-434. [all data]

Meyerhof, Lohmann, et al., 1925
Meyerhof, O.; Lohmann, K.; Meier, R., Synthesis of carbohydrate in muscle, Biochem. Z., 1925, 157, 459-491. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [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]

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]

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

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