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
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Condensed phase thermochemistry data
  • Phase change data
  • References
  • Notes
• Other data available:
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Options:
  • Switch to SI units

Condensed phase thermochemistry data

Go To: Top, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Phase change data

Go To: Top, Condensed phase thermochemistry 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of fusion

References

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

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

Swietoslawski and Starczedska, 1925
Swietoslawski, W.; Starczedska, H., Correction des donnees thermochimiques de M.A. Valeur, J. Chem. Phys., 1925, 22, 399-401. [all data]

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]

Notes

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

• Symbols used in this document:
  

  Tboil	Boiling point
  ΔcH°solid	Enthalpy of combustion of solid at standard conditions
  ΔfusH	Enthalpy of fusion

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
• The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
• Customer support for NIST Standard Reference Data products.