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Thymoquinone


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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltacsolid-1271.3kcal/molCcbSwietoslawski and Starczedska, 1925Corresponding «DELTA»fsolid = -79.1 kcal/mol (simple calculation by NIST; no Washburn corrections)

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

Quantity Value Units Method Reference Comment
Tboil505.2KN/AWeast and Grasselli, 1989BS

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
4.340323.2Pagola, Benavente, et al., 2004AC

Gas phase ion energetics data

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: John E. Bartmess

Electron affinity determinations

EA (eV) Method Reference Comment
1.756 ± 0.061TDEqHeinis, Chowdhury, et al., 1988«DELTA»Gea(423 K) = -39.9 kcal/mol; «DELTA»Sea = -3.3 eu

IR Spectrum

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, 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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Mass spectrum
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Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

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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-1437
NIST MS number 233824

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.


Gas Chromatography

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5MS1260.Hazzit, Baaliouamer, et al., 200630. m/0.25 mm/0.25 «mu»m, He, 60. C @ 8. min, 2. K/min, 280. C @ 30. min

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryRTX-11216.Bendahou, Muselli, et al., 200860. m/0.22 mm/0.25 «mu»m, He, 2. K/min, 230. C @ 30. min; Tstart: 60. C
CapillaryHP-5MS1252.Benkaci-Ali, Baaliouamer, et al., 200730. m/0.25 mm/0.25 «mu»m, He, 60. C @ 8. min, 2. K/min, 250. C @ 30. min
CapillaryDB-11251.Senatore, Lentini, et al., 200330. m/0.25 mm/0.25 «mu»m, He, 40. C @ 5. min, 2. K/min, 270. C @ 20. min
CapillaryDB-51249.Economakis, Skaltsa, et al., 200230. m/0.25 mm/0.25 «mu»m, 50. C @ 5. min, 3. K/min; Tend: 280. C
CapillaryRTX-5 MS1252.Hudaib, Speroni, et al., 200230. m/0.25 mm/0.25 «mu»m, He, 45. C @ 10. min, 2.5 K/min; Tend: 180. C
CapillaryHP-1011222.Milos and Radonic, 200025. m/0.2 mm/0.2 «mu»m, He, 70. C @ 2. min, 3. K/min, 200. C @ 10. min

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-51252.Cao, Li, et al., 201130. m/0.25 mm/0.25 «mu»m, Helium, 40. C @ 5. min, 3. K/min, 250. C @ 20. min
CapillaryHP-5MS1246.Ferhat, Tigrine-Kordjani, et al., 200730. m/0.25 mm/0.25 «mu»m, He, 60. C @ 8. min, 2. K/min, 250. C @ 15. min
CapillaryRTX-5 MS1253.Hudaib and Aburjai, 200730. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 45. C; Tend: 210. C
CapillaryDB-11239.Pala-Paul, Brophy, et al., 200750. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 95. C; Tend: 240. C
CapillaryDB-51250.Havlik, Kokoska, et al., 200630. m/0.25 mm/0.25 «mu»m, He, 3. K/min, 250. C @ 10. min; Tstart: 50. C
CapillaryDB-51250.Mirza, Navaei, et al., 200630. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 5. min, 3. K/min; Tend: 250. C
CapillarySPB-51250.Pino, Marquez, et al., 200630. m/0.25 mm/0.25 «mu»m, Helium, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryHP-5 MS1236.Tigrine-Kordiani, Meklati, et al., 200630. m/0.25 mm/0.25 «mu»m, Helium, 60. C @ 8. min, 2. K/min, 250. C @ 15. min
CapillaryHP-51258.Figuérédo, Cabassu, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 50. C @ 5. min, 5. K/min, 300. C @ 5. min
CapillaryDB-51248.Sefidkon and Jamzad, 2005He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 40. C; Tend: 240. C
CapillaryDB-51252.Skoula and Grayer, 200530. m/0.25 mm/0.25 «mu»m, He, 3. K/min, 230. C @ 20. min; Tstart: 60. C
CapillaryHP-5MS1244.Hajhashemi V., Ghannadi A., et al., 200430. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 60. C; Tend: 275. C
CapillaryDB-51242.Marongiu, Porcedda, et al., 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min, 280. C @ 30. min; Tstart: 60. C
CapillaryDB-11226.Rasooli and Mirmostafa, 200360. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 40. C; Tend: 220. C
CapillarySPB-51245.Cornu, Carnat, et al., 2001He, 40. C @ 5. min, 3. K/min, 220. C @ 15. min; Column length: 60. m; Column diameter: 0.32 mm
CapillaryHP-1011220.Milso, Mastelic, et al., 199825. m/0.2 mm/0.2 «mu»m, He, 70. C @ 2. min, 3. K/min, 200. C @ 10. min

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51249.Cao, Li, et al., 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryHP-51276.Jordan, Martinez, et al., 200630. m/0.25 mm/0.25 «mu»m, He; Program: 60C(4min) => 1C/min => 64C => 2.5C/min => 155C => 5C/min => 250C
CapillaryDB-11210.Belhattab, Larous, et al., 200530. m/0.25 mm/0.25 «mu»m, He; Program: 45C => 3C/min => 175C => 15C/min => 300C(10min)
CapillaryHP-51276.Sotomayor, Martínez, et al., 200430. m/0.25 mm/0.25 «mu»m, He; Program: 60C(4min) => 1C/min => 64C => 2.5C/min => 155C => 5C/min => 250C
CapillaryHP-51276.Jordán, Martínez, et al., 200330. m/0.25 mm/0.25 «mu»m, He; Program: 60C (4min) => 1C/min => 64C => 2.5C/min => 155C => 5C/min => 250C
CapillaryCP Sil 5 CB1228.Weyerstahl, Marschall, et al., 1997N2; Column length: 25. m; Program: not specified

References

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

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]

Hazzit, Baaliouamer, et al., 2006
Hazzit, M.; Baaliouamer, A.; Faleiro, M.L.; Miguel, M.G., Composition of the Essential Oils of Thymus and Origanum Species from Algeria and Their Antioxidant and Antimicrobial Activities, J. Agric. Food Chem., 2006, 54, 17, 6314-6321, https://doi.org/10.1021/jf0606104 . [all data]

Bendahou, Muselli, et al., 2008
Bendahou, M.; Muselli, A.; Grignon-Dubois, M.; Benyoucef, M.; Desjobert, J.-M.; Bernardini, A.-F.; Costa, J., Antimicrobial activity and chemical composition of Origanum glandulosum Desf. essential oil and extract obtained by microwave extraction: Comparison with hydrodistillation, Food Chem., 2008, 106, 1, 132-139, https://doi.org/10.1016/j.foodchem.2007.05.050 . [all data]

Benkaci-Ali, Baaliouamer, et al., 2007
Benkaci-Ali, F.; Baaliouamer, A.; Meklati, B.Y.; Chemat, F., Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation, Flavour Fragr. J., 2007, 22, 2, 148-153, https://doi.org/10.1002/ffj.1773 . [all data]

Senatore, Lentini, et al., 2003
Senatore, F.; Lentini, F.; Venza, F.; Bruno, M.; Napolitano, F., Composition and antibacterial activity of the essential oil of Anisochilus carnosus (Linn. fil.) Benth., a Tamil plant acclimatized in Sicily, Flavour Fragr. J., 2003, 18, 3, 202-204, https://doi.org/10.1002/ffj.1183 . [all data]

Economakis, Skaltsa, et al., 2002
Economakis, C.; Skaltsa, H.; Demetzos, C.; Sokovic, M.; Thanos, C.A., Effect of phosphorus concentration of the nutrient solution on the volatile constituents of leaves and bracts of Origanum dictamnus, J. Agric. Food Chem., 2002, 50, 22, 6276-6280, https://doi.org/10.1021/jf0203444 . [all data]

Hudaib, Speroni, et al., 2002
Hudaib, M.; Speroni, E.; di Pietra, A.M.; Cavrini, V., GC/MS evaluation of thyme (Thymus vulgaris L.) oil composition and variations during the vegetative cycle, J. Pharm. Biomed. Anal., 2002, 29, 4, 691-700, https://doi.org/10.1016/S0731-7085(02)00119-X . [all data]

Milos and Radonic, 2000
Milos, M.; Radonic, A., Gas chromatography mass spectral analysis of free and glycosidically bound volatile compounds from Juniperus oxycedrus L. growing wild in Croatia, Food Chem., 2000, 68, 3, 333-338, https://doi.org/10.1016/S0308-8146(99)00192-2 . [all data]

Cao, Li, et al., 2011
Cao, H.; Li, Z.; Chen, X., QSRR study of GC retention indices of volatile compounds emitted from Mosla chinensis Maxim. by multiply linear regression, Chin. J. Chem., 2011, 29, 10, 2187-2196, https://doi.org/10.1002/cjoc.201180379 . [all data]

Ferhat, Tigrine-Kordjani, et al., 2007
Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 2007, 65, 3-4, 217-222, https://doi.org/10.1365/s10337-006-0130-5 . [all data]

Hudaib and Aburjai, 2007
Hudaib, M.; Aburjai, T., Volatile components of Thymus vulgaris L. from wild-growing and cultivated plants in Jordan, Flavour Fragr. J., 2007, 22, 4, 322-327, https://doi.org/10.1002/ffj.1800 . [all data]

Pala-Paul, Brophy, et al., 2007
Pala-Paul, J.; Brophy, J.J.; Perez-Alonso, M.J.; Usano, J.; Soria, S.C., Essential oil composition of the different parts of Eryngium corniculatum Lam. (Apiaceae) from Spain, J. Chromatogr. A, 2007, 1175, 2, 289-293, https://doi.org/10.1016/j.chroma.2007.10.061 . [all data]

Havlik, Kokoska, et al., 2006
Havlik, J.; Kokoska, L.; Vasickova, S.; Valterova, I., Chemical composition of essential oil from the seeds of Nigella arvensis L. and assessment of its actimicrobial activity, Flavour Fragr. J., 2006, 21, 4, 713-717, https://doi.org/10.1002/ffj.1713 . [all data]

Mirza, Navaei, et al., 2006
Mirza, M.; Navaei, M.N.; Dini, M., Volatile constituents of essential oils isolated from flowers and leaves of Eupatorium cannabinum L. from Iran, Iranian J. Pharmaceutical Res., 2006, 2, 149-152. [all data]

Pino, Marquez, et al., 2006
Pino, J.A.; Marquez, E.; Marbot, R., Volatile constituents from tea of roselle (Hibiscus sabdariffa L.), Rev. CENIC Ciencias Quimicas, 2006, 37, 3, 127-129. [all data]

Tigrine-Kordiani, Meklati, et al., 2006
Tigrine-Kordiani, N.; Meklati, B.Y.; Chemat, F., Abalysis by gas chromatography - mass spectrometry of the essential oil of Zygophyllum album L., an aromatic and medicinal plant growing in Algeria, Int. J. Aromatherapy, 2006, 16, 3-4, 187-191, https://doi.org/10.1016/j.ijat.2006.09.008 . [all data]

Figuérédo, Cabassu, et al., 2005
Figuérédo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 2005, 20, 164-168. [all data]

Sefidkon and Jamzad, 2005
Sefidkon, F.; Jamzad, Z., Chemical composition of the essential oil of three Iranian Satureja species (S. mutica, S. macrantha and S. intermedia), Food Chem., 2005, 91, 1, 1-4, https://doi.org/10.1016/j.foodchem.2004.01.027 . [all data]

Skoula and Grayer, 2005
Skoula, M.; Grayer, R.J., Volatile oils of Coridothymus capitatus, Satureja thymbra, Satureja spinosa and Thymbra calostachya (Lamiaceae) from Crete, Flavour Fragr. J., 2005, 20, 6, 573-576, https://doi.org/10.1002/ffj.1489 . [all data]

Hajhashemi V., Ghannadi A., et al., 2004
Hajhashemi V.; Ghannadi A.; Jafarabadi H., Black cumin seed essential oil, as a potent analgesic and antiinflammatory drug, Phytother. Res., 2004, 18, 3, 195-199, https://doi.org/10.1002/ptr.1390 . [all data]

Marongiu, Porcedda, et al., 2003
Marongiu, B.; Porcedda, S.; Caredda, A.; de Gioannis, B.; Vargiu, L.; la Colla, P., Extraction of Juniperus oxycedrus ssp. Oxycedrus essential oil by supercritical carbon dioxide: influence of some process parameters and biological activity, Flavour Fragr. J., 2003, 18, 5, 390-397, https://doi.org/10.1002/ffj.1224 . [all data]

Rasooli and Mirmostafa, 2003
Rasooli, I.; Mirmostafa, S.A., Bacterial susceptibility to and chemical composition of essential oils from Thymus kotschyanus and Thymus persicus, J. Agric. Food Chem., 2003, 51, 8, 2200-2205, https://doi.org/10.1021/jf0261755 . [all data]

Cornu, Carnat, et al., 2001
Cornu, A.; Carnat, A.-P.; Martin, B.; Coulon, J.-B.; Lamaison, J.-L.; Berdagué, J.-L., Solid-phase microextraction of volatile components from natural grassland plants, J. Agric. Food Chem., 2001, 49, 1, 203-209, https://doi.org/10.1021/jf0008341 . [all data]

Milso, Mastelic, et al., 1998
Milso, M.; Mastelic, J.; Radonic, A., Free and glycosidically bound volatile compounds from cypress cones (Cupressus Sempervirens L.), Croat. Chem. Acta, 1998, 71, 1, 139-145. [all data]

Jordan, Martinez, et al., 2006
Jordan, M.J.; Martinez, R.M.; Goodner, K.L.; Baldwin, E.A.; Sotomayor, J.A., Seasonal variation of Thymus hyemalis Lange and Spanish Thymus vulgaris L. essential oils composition, Ind. Crops Prod., 2006, 24, 3, 253-263, https://doi.org/10.1016/j.indcrop.2006.06.011 . [all data]

Belhattab, Larous, et al., 2005
Belhattab, R.; Larous, L.; Figueiredo, A.C.; Santos, P.A.G.; Barroso, J.G.; Pedro, L.G., Origanum glandulosum Desf. grown wild in Algeria: essential oil composition and glycosidic bound volatiles, Flavour Fragr. J., 2005, 20, 2, 209-212, https://doi.org/10.1002/ffj.1387 . [all data]

Sotomayor, Martínez, et al., 2004
Sotomayor, J.A.; Martínez, R.M.; García, A.J.; Jordán, M.J., Thymus zygis Subsp. Gracilis: watering level effect on phytomass production and essential oil quality, J. Agric. Food Chem., 2004, 52, 17, 5418-5424, https://doi.org/10.1021/jf0496245 . [all data]

Jordán, Martínez, et al., 2003
Jordán, M.J.; Martínez, R.M.; Cases, M.A.; Sotomayor. J.A., Watering level effect on Thymus hyemalis lange essential oil yield and composition, J. Agric. Food Chem., 2003, 51, 18, 5420-5427, https://doi.org/10.1021/jf034335m . [all data]

Weyerstahl, Marschall, et al., 1997
Weyerstahl, P.; Marschall, H.; Seelmann, I.; Kaul, V.K., Constituents of the flower essential oil of Ageratina adenophora (Spreng.) K. et R. from India, Flavour Fragr. J., 1997, 12, 6, 387-396, https://doi.org/10.1002/(SICI)1099-1026(199711/12)12:6<387::AID-FFJ677>3.0.CO;2-F . [all data]


Notes

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