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Barbituric acid

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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-121.8kcal/molCcbSoldatova, Kabo, et al., 1990 

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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafsolid-151.70 ± 0.68kcal/molCcbSoldatova, Kabo, et al., 1990ALS
Quantity Value Units Method Reference Comment
Deltacsolid-361.16 ± 0.68kcal/molCcbSoldatova, Kabo, et al., 1990ALS
Deltacsolid-358.89kcal/molCcbLemoult, 1904ALS
Quantity Value Units Method Reference Comment
solid,1 bar37.60cal/mol*KN/ASoldatova, Kabo, et al., 1990, 2DH
solid,1 bar37.67cal/mol*KN/AKoshchenko, Ismailov, et al., 1985Extrapolated below 90 K.; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
33.72298.15Soldatova, Kabo, et al., 1990, 2T = 10 to 450 K. Cp(c) = 25.67 + 0.3361T + 3.382x10-4T2 - 5.64x10-7T3 J/mol*K (200 to 450 K).; DH
33.72298.15Koshchenko, Ismailov, et al., 1985T = 90 to 300 K.; DH

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: William E. Acree, Jr., James S. Chickos

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
27.0 ± 0.96442.TEBrunetti and Piacente, 1999Based on data from 392. - 493. K.
26.60 ± 0.07294. - 438.GSZielenkiewicz, Perlovich, et al., 1999 
29.47 ± 0.41440.MESoldatova, Kabo, et al., 1990, 3Based on data from 404. - 479. K.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference
4.988526.4Roux, Temprado, et al., 2008

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

C4H3N2O3- + Hydrogen cation = Barbituric acid

By formula: C4H3N2O3- + H+ = C4H4N2O3

Quantity Value Units Method Reference Comment
Deltar335.1 ± 2.9kcal/molG+TSCumming and Kebarle, 1978gas phase; Acid: barbituric acid
Quantity Value Units Method Reference Comment
Deltar327.3 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; Acid: barbituric acid

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

Ionization energy determinations

IE (eV) Method Reference Comment
10.20PEDougherty, Younathan, et al., 1978LLK

De-protonation reactions

C4H3N2O3- + Hydrogen cation = Barbituric acid

By formula: C4H3N2O3- + H+ = C4H4N2O3

Quantity Value Units Method Reference Comment
Deltar335.1 ± 2.9kcal/molG+TSCumming and Kebarle, 1978gas phase; Acid: barbituric acid; B
Quantity Value Units Method Reference Comment
Deltar327.3 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; Acid: barbituric acid; 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- 230
NIST MS number 228638

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Stimson, 1949
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 10485
Instrument n.i.g.
Melting point 248
Boiling point 260 dec

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes

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

Soldatova, Kabo, et al., 1990
Soldatova, T.V.; Kabo, G.Ya.; Kozyro, A.A.; Frenkel, M.L., Thermodynamic properties and tautomerism of barbituric acid, Russ. J. Phys. Chem. (Engl. Transl.), 1990, 64, 177-180. [all data]

Lemoult, 1904
Lemoult, M.P., Remarques sur une serie recenie de determinations calorimetriques, Compt. Rend., 1904, 663-635. [all data]

Soldatova, Kabo, et al., 1990, 2
Soldatova, T.V.; Kabo, G.Ya.; Kozyro, A.A.; Frenkel, M.L., Thermodynamic properties and tautomerism of barbituric acid, Zhur. Fiz. Khim., 1990, 64(2), 336-343. [all data]

Koshchenko, Ismailov, et al., 1985
Koshchenko, V.I.; Ismailov, T.S.; Potekhin, V.M.; Razikov, K.Kh., Thermodynamic functions of barbituric acid, Zhur. Prikl. Khim. (Leningrad), 1985, 58, 445-456. [all data]

Brunetti and Piacente, 1999
Brunetti, B.; Piacente, V., Sublimation Enthalpies Study for Barbituric, Tiobarbituric, and Selenobarbituric Acids from Their Vapor Pressure Measurements, J. Chem. Eng. Data, 1999, 44, 4, 809-812, https://doi.org/10.1021/je980300k . [all data]

Zielenkiewicz, Perlovich, et al., 1999
Zielenkiewicz, X.; Perlovich, G.L.; Wszelaka-Rylik, M., Journal of Thermal Analysis and Calorimetry, 1999, 57, 1, 225-234, https://doi.org/10.1023/A:1010179814511 . [all data]

Soldatova, Kabo, et al., 1990, 3
Soldatova, T.V.; Kabo, G.Ya.; Kozyro, A.A.; Frenkel, M.L., Thermodynamic properties and tautomerism of barbituric acid, Zh. Fiz. Khim., 1990, 64, 2, 336. [all data]

Roux, Temprado, et al., 2008
Roux, Maria Victoria; Temprado, Manuel; Notario, Rafael; Foces-Foces, Concepcion; Emel'yanenko, Vladimir N.; Verevkin, Sergey P., Structure-Energy Relationship in Barbituric Acid: A Calorimetric, Computational, and Crystallographic Study, J. Phys. Chem. A, 2008, 112, 32, 7455-7465, https://doi.org/10.1021/jp803370u . [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

Dougherty, Younathan, et al., 1978
Dougherty, D.; Younathan, E.S.; Voll, R.; Abdulnur, S.; McGlynn, S.P., Photoelectron spectroscopy of some biological molecules, J. Electron Spectrosc. Relat. Phenom., 1978, 13, 379. [all data]

Stimson, 1949
Stimson, M.M., J. Am. Chem. Soc., 1949, 71, 1470. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References