Thymoquinone

• Formula: C₁₀H₁₂O₂
• Molecular weight: 164.2011
• IUPAC Standard InChI: InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 Copy

  
• IUPAC Standard InChIKey: KEQHJBNSCLWCAE-UHFFFAOYSA-N Copy
• CAS Registry Number: 490-91-5
• 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: 2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-; p-Mentha-3,6-diene-2,5-dione; p-Cymene-2,5-dione; Thymoquinon; 2-Isopropyl-5-methylbenzoquinone; 2,5-Cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-; 2-Isopropyl-5-methyl-1,4-benzoquinone; 2-Methyl-5-isopropyl-1,4-benzoquinone; 2-Methyl-5-isopropyl-p-benzoquinone; 5-Isopropyl-2-methyl-1,4-benzoquinone; 5-Isopropyl-2-methyl-p-benzoquinone; 2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione; 2-Isopropyl-5-methyl-p-benzoquinone; NSC 2228; thymolquinone
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• Information on this page:
  • Phase change data
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
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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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of fusion

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 by: John E. Bartmess

Electron affinity determinations

References

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

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

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Pagola, Benavente, et al., 2004
Pagola, S.; Benavente, A.; Raschi, A.; Romano, E.; Molina, M.A.A.; Stephens, P.W., Crystal structure determination of thymoquinone by high-resolution X-ray powder diffraction, AAPS PharmSciTech, 2004, 5, 2, 24-31, https://doi.org/10.1208/pt050228 . [all data]

Heinis, Chowdhury, et al., 1988
Heinis, T.; Chowdhury, S.; Scott, S.L.; Kebarle, P., Electron Affinities of Benzo-, Naphtho-, and Anthraquinones Determined from Gas-Phase Equilibria Measurements, J. Am. Chem. Soc., 1988, 110, 2, 400, https://doi.org/10.1021/ja00210a015 . [all data]

Notes

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

• Symbols used in this document:
  

  EA	Electron affinity
  Tboil	Boiling point
  ΔfusH	Enthalpy of fusion

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