Pyrazine, 1,4-dioxide

• Formula: C₄H₄N₂O₂
• Molecular weight: 112.0868
• IUPAC Standard InChI: InChI=1S/C4H4N2O2/c7-5-1-2-6(8)4-3-5/h1-4H Copy

  
• IUPAC Standard InChIKey: SXTKIFFXFIDYJF-UHFFFAOYSA-N Copy
• CAS Registry Number: 2423-84-9
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Pyrazine di-N-oxide; Pyrazine dioxide; Pyrazine N,N'-dioxide
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• Information on this page:
  • Gas phase thermochemistry data
  • Phase change data
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Gas phase ion energetics data
  • Mass spectrum (electron ionization)
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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

References

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

Stewart, 2004
Stewart, J.J.P., Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6 . [all data]

Acree, Powell, et al., 1997
Acree, W.E., Jr.; Powell, J.R.; Tucker, S.A.; Ribeiro da Silva, M.D.M.C.; Matos, M.A.R.; Goncalves, J.M.; Santos, L.M.N.B.F.; Morais, V.M.F.; Pilcher, G., Thermochemical and theroretical study of some quinoxaline 1,4-dioxides and pyrazine 1,4-dioxide, J. Org. Chem., 1997, 62, 3722-3726. [all data]

Thornton, Verhoeven, et al., 1990
Thornton, D.A.; Verhoeven, P.F.M.; Watkins, G.M.; Desseyn, H.O.; Van Der Veken, B.J., Isotope labeling studies of some aromatic N-oxides-I. A full vibrational assignment of the infrared and Raman spectra (4000-50 cm-1) of pyrazine N, N'-dioxide and its fully deuterated analog, Spectrochim. Acta, Part A, 1990, 46, 1439-51. [all data]

Notes

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• Symbols used in this document:
  

  Tfus	Fusion (melting) point
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔsubH°	Enthalpy of sublimation at standard conditions

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