3-Cyclobutene-1,2-dione, 3,4-dihydroxy-

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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
Δfgas-515. ± 17.kJ/molCcbSellers, 1971 

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
Δfsolid-598.2 ± 0.4kJ/molCcbSellers, 1971ALS
Quantity Value Units Method Reference Comment
Δcsolid-1261.67 ± 0.33kJ/molCcbSellers, 1971Corresponding Δfsolid = -598.20 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
121.6315.DeWit, Offringa, et al., 1983T = 300 to 450 K.; DH
121.300.Barth, Helwig, et al., 1979crystaline, II phase; T = 300 to 420 K. Data graphically only.; 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 as indicated in comments:
AC - William E. Acree, Jr., James S. Chickos
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
Δsub154.3kJ/molN/ADe Wit, Van Miltenburg, et al., 1983AC
Δsub84. ± 17.kJ/molESellers, Holm, et al., 1971See also Pedley and Rylance, 1977.; AC
Δsub84. ± 17.kJ/molESellers, 1971ALS

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
152.5486.ME,TEDe Wit, Van Miltenburg, et al., 1983Based on data from 469. to 499. K.; AC

Enthalpy of phase transition

ΔHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.300372.2crystaline, IIcrystaline, IDeWit, Offringa, et al., 1983DH
0.347373.57crystaline, IIcrystaline, IBarth, Helwig, et al., 1979DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.8372.2crystaline, IIcrystaline, IDeWit, Offringa, et al., 1983DH
0.93373.57crystaline, IIcrystaline, IBarth, Helwig, et al., 1979DH

Mass spectrum (electron ionization)

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

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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-5804
NIST MS number 230140

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References

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

Sellers, 1971
Sellers, P., Enthalpies of formation of squaric acid and the corresponding diethyl ether, Acta Chem. Scand., 1971, 25, 2194-2198. [all data]

DeWit, Offringa, et al., 1983
DeWit, H.G.M.; Offringa, J.C.A.; De Kruif, C.G.; Van Miltenburg, J.C., Thermodynamic properties of molecular organic crystals containing nitrogen, oxygen and sulfur. III. Molar heat capacities measured by differential scanning calorimetry, Thermochim. Acta, 1983, 65, 43-51. [all data]

Barth, Helwig, et al., 1979
Barth, E.; Helwig, J.; Maier, H.D.; Mser, H.E.; Petersson, J., Specific heat of the two dimensional antiferroelectric squaric acid, Z. Phys., 1979, B34, 393-397. [all data]

De Wit, Van Miltenburg, et al., 1983
De Wit, H.G.M.; Van Miltenburg, J.C.; De Kruif, C.G., Thermodynamic properties of molecular organic crystals containing nitrogen, oxygen, and sulphur 1. Vapour pressures and enthalpies of sublimation, The Journal of Chemical Thermodynamics, 1983, 15, 7, 651-663, https://doi.org/10.1016/0021-9614(83)90079-4 . [all data]

Sellers, Holm, et al., 1971
Sellers, Peter; Holm, J.L.; Welch, B.J.; Prelesnik, A.; Zupancic, I.; Ehrenberg, L., Enthalpies of Formation of Squaric Acid and the Corresponding Diethyl Ether., Acta Chem. Scand., 1971, 25, 2194-2198, https://doi.org/10.3891/acta.chem.scand.25-2194 . [all data]

Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J., , Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brighton, 1977. [all data]


Notes

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