Barbituric acid

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-509.7kJ/molCcbSoldatova, Kabo, et al., 1990 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, 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 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
Δfsolid-634.7 ± 2.9kJ/molCcbSoldatova, Kabo, et al., 1990ALS
Quantity Value Units Method Reference Comment
Δcsolid-1511.1 ± 2.8kJ/molCcbSoldatova, Kabo, et al., 1990ALS
Δcsolid-1501.6kJ/molCcbLemoult, 1904ALS
Quantity Value Units Method Reference Comment
solid,1 bar157.3J/mol*KN/ASoldatova, Kabo, et al., 1990, 2DH
solid,1 bar157.6J/mol*KN/AKoshchenko, Ismailov, et al., 1985Extrapolated below 90 K.; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
141.1298.15Soldatova, 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
141.1298.15Koshchenko, Ismailov, et al., 1985T = 90 to 300 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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: William E. Acree, Jr., James S. Chickos

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
113. ± 4.0442.TEBrunetti and Piacente, 1999Based on data from 392. to 493. K.
111.3 ± 0.3294. to 438.GSZielenkiewicz, Perlovich, et al., 1999 
123.3 ± 1.7440.MESoldatova, Kabo, et al., 1990, 3Based on data from 404. to 479. K.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference
20.87526.4Roux, Temprado, et al., 2008

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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 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
Δr1402. ± 12.kJ/molG+TSCumming and Kebarle, 1978gas phase; Acid: barbituric acid; B
Quantity Value Units Method Reference Comment
Δr1369. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; Acid: barbituric acid; B

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

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- 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.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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.

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]

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]

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]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References