Barbituric acid

• Formula: C₄H₄N₂O₃
• Molecular weight: 128.0862
• IUPAC Standard InChI: InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9) Copy

  
• IUPAC Standard InChIKey: HNYOPLTXPVRDBG-UHFFFAOYSA-N Copy
• CAS Registry Number: 67-52-7
• Chemical structure:
  This structure is also available as a 2d Mol file
• Species with the same structure:
  • Barbituric acid
• Other names: 2,4,6(1H,3H,5H)-Pyrimidinetrione; Malonylurea; Pyrimidinetrione; Urea, N,N'-(1,3-dioxo-1,3-propanediyl)-; 2,4,6-Pyrimidinetriol; 2,4,6-Trihydroxypyrimidine; 2,4,6-Trioxohexahydropyrimidine; 6-Hydroxyuracil; 2,4,6-Pyrimidinetrione(1H,3H,5H)
• Information on this page:
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • UV/Visible spectrum
• Options:
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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

Enthalpy of fusion

IR Spectrum

Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

• SOLID (SPLIT MULL); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY
  2, 2 cm^-1 resolution

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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Additional Data

References

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Notes

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

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
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]

Notes

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  ΔfusH	Enthalpy of fusion
  ΔsubH	Enthalpy of sublimation

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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