o-Cymene

• Formula: C₁₀H₁₄
• Molecular weight: 134.2182
• IUPAC Standard InChI: InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 Copy

  
• IUPAC Standard InChIKey: WWRCMNKATXZARA-UHFFFAOYSA-N Copy
• CAS Registry Number: 527-84-4
• 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: Benzene, 1-methyl-2-(1-methylethyl)-; o-Cymol; o-Isopropyltoluene; 1-Isopropyl-2-methylbenzene; 1-Methyl-2-isopropylbenzene; 2-Isopropyltoluene; 1-Methyl-2-(1-methylethyl)-benzene; Cymene, ortho; UN 2046; 1-(1-methylethyl)-2-methylbenzene; 1-methyl,2-n-isopropylbenzene; ortho-Cymene
• 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
  • Reaction thermochemistry data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Gas Chromatography
  • References
  • Notes
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• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

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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

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
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Reaction 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

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

=

By formula: C₁₀H₁₄ = C₁₀H₁₄

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• LIQUID (NEAT); PERKIN-ELMER 521 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution

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

• gas; HP-GC/MS/IRD

Mass spectrum (electron ionization)

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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

Spectrum

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Additional Data

UV/Visible 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

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, isothermal

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Kovats' RI, non-polar column, temperature ramp

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Kovats' RI, non-polar column, custom temperature program

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Kovats' RI, polar column, isothermal

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Kovats' RI, polar column, temperature ramp

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

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

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

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Normal alkane RI, non-polar column, isothermal

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Normal alkane RI, non-polar column, temperature ramp

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

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Normal alkane RI, polar column, isothermal

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Normal alkane RI, polar column, temperature ramp

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Normal alkane RI, polar column, custom temperature program

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References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

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

Good, 1973
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Reid, 1972
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Matisová, E.; Rukríglová, M.; Krupcík, J.; Kovacicová, E.; Holotík, S., Identification of alkylbenzenes up to C₁₂ by capillary gas chromatography and combined gas chromatography-mass spectrometry. I. OV-101 as stationary phase, J. Chromatogr., 1988, 455, 301-309, https://doi.org/10.1016/S0021-9673(01)82129-4 . [all data]

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Tóth, T., Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures, J. Chromatogr., 1983, 279, 157-165, https://doi.org/10.1016/S0021-9673(01)93614-3 . [all data]

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Gerasimenko, V.A.; Nabivach, V.M., Relationship between molecular structure and gas chromatographic retention of alkylbenzenes C₈-C_{1 2} on polydimethylsiloxane, Zh. Anal. Khim., 1982, 37, 110-116. [all data]

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Macák, J.; Nabivach, V.; Buryan, P.; Sindler, S., Dependence of retention indices of alkylbenzenes on their molecular structure, J. Chromatogr., 1982, 234, 2, 285-302, https://doi.org/10.1016/S0021-9673(00)81867-1 . [all data]

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Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 1981, 208, 1, 9-16, https://doi.org/10.1016/S0021-9673(00)87953-4 . [all data]

Kuchhal, Kumar, et al., 1980
Kuchhal, R.K.; Kumar, B.; Kumar, P.; Gupta, P.L., Determination of the isomeric distribution and associated impurities in commercial diethylbenzenes by capillary gas chromatography, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1980, 3, 10, 497-502, https://doi.org/10.1002/jhrc.1240031003 . [all data]

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Soják, L.; Rijks, J.A., Capillary gas chromatography of alkylbenzenes. I. Some problems encountered with the precision of the retention indcies of alkylbenzenes, J. Chromatogr., 1976, 119, 505-521, https://doi.org/10.1016/S0021-9673(00)86812-0 . [all data]

Mitra, Mohan, et al., 1974
Mitra, G.D.; Mohan, G.; Sinha, A., Advances in the utilization of the retention index system for characterizing hydrocarbons in complex mixtures by gas chromatography, J. Chromatogr., 1974, 99, 215-230, https://doi.org/10.1016/S0021-9673(00)90857-4 . [all data]

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Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 1974, 91, 633-648, https://doi.org/10.1016/S0021-9673(01)97944-0 . [all data]

Svob and Deur-Siftar, 1974
Svob, V.; Deur-Siftar, D., Kovats Retention Indices in the Identification of Alkylbenzene Degradation Products, J. Chromatogr., 1974, 91, 677-689, https://doi.org/10.1016/S0021-9673(01)97947-6 . [all data]

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Krupcík, J.; Liska, O.; Soják, L., The applicability of the linear free energy relationships for the identification of some alkyl aromatic hydrocarbons by open tubular column gas chromatography, J. Chromatogr., 1970, 51, 119-127, https://doi.org/10.1016/S0021-9673(01)96846-3 . [all data]

Angioni, Barra, et al., 2006
Angioni, A.; Barra, A.; Coroneo, V.; Dessi, S.; Cabras, P., Chemical composition, seasonal variability, and antifungal activity of Lavandula stoechas L. ssp. stoechas essential oils from stem/leaves and flowers, J. Agric. Food Chem., 2006, 54, 12, 4364-4370, https://doi.org/10.1021/jf0603329 . [all data]

Lucero, Fredrickson, et al., 2006
Lucero, M.E.; Fredrickson, E.L.; Estell, R.E.; Morrison, A.A.; Richman, D.B., Volatile Composition of Gutierrezia sarothrae (Broom Snakeweed) as Determined by Steam Distillation and Solid Phase Microextraction, J. Essent. Oil Res., 2006, 18, 2, 121-125, https://doi.org/10.1080/10412905.2006.9699039 . [all data]

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Marongiu, B.; Porcedda, S.; Piras, A.; Sanna, G.; Murreddu, M.; Loddo, R., Extraction of Juniperus communis L. ssp. nana Willd. essential oil by supercritical carbon dioxide, Flavour Fragr. J., 2006, 21, 1, 148-154, https://doi.org/10.1002/ffj.1549 . [all data]

El-Ghorab, Mansour, et al., 2004
El-Ghorab, A.H.; Mansour, A.F.; El-massry, K.F., Effect of extraction methods on the chemical composition and antioxidant activity of Egyptian marjoram (Majorana hortensis Moench), Flavour Fragr. J., 2004, 19, 1, 54-61, https://doi.org/10.1002/ffj.1276 . [all data]

Moreira, Sousa, et al., 2001
Moreira, D.L.; Sousa, P.O.; Pereira, N.A.; Cardoso, G.L., Effect of leaf essential oil from Piper solmsianum C.DC. in mice behaviour, An. Acad. Bras. Cienc., 2001, 73, 1, 1-7, https://doi.org/10.1590/S0001-37652001000100004 . [all data]

Tzakou and Couladis, 2001
Tzakou, O.; Couladis, M., The essential oil of Micromeria graeca (L.) Bentham et Reichenb. growing in Greece, Flavour Fragr. J., 2001, 16, 2, 107-109, https://doi.org/10.1002/ffj.955 . [all data]

Adams, 2000
Adams, R.P., Systematics of the one seeded Juniperus of the eastern hemisphere based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 2000, 28, 6, 529-543, https://doi.org/10.1016/S0305-1978(99)00096-4 . [all data]

Ramos, Siani, et al., 2000
Ramos, M.F.S.; Siani, A.C.; Tappin, M.R.R.; Guimaraes, A.C.; Lahoz, J.E.; Ribeiro, J.E.L.S., Essential oils from oleoresins of Protium spp. of the Amazon region, Flavour Fragr. J., 2000, 15, 6, 383-387, https://doi.org/10.1002/1099-1026(200011/12)15:6<383::AID-FFJ927>3.0.CO;2-X . [all data]

Zoghbi, Andrade, et al., 1998
Zoghbi, M.G.B.; Andrade, E.H.A.; Santos, A.S.; Silva, M.H.L.; Maia, J.G.S., Essential oils of Lippia alba (Mill.) N. E. Br growing wild in the Brazilian Amazon, Flavour Fragr. J., 1998, 13, 1, 47-48, https://doi.org/10.1002/(SICI)1099-1026(199801/02)13:1<47::AID-FFJ690>3.0.CO;2-0 . [all data]

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Javidnia, Miri, et al., 2004
Javidnia, K.; Miri, R.; Kamalinejad, M.; Sarkarzadeh, H.; Jamalian, A., Chemical composition of the essential oils of Anthemis altissima L. grown in Iran, Flavour Fragr. J., 2004, 19, 3, 213-216, https://doi.org/10.1002/ffj.1277 . [all data]

Flamini, Luigi Cioni, et al., 2003
Flamini, G.; Luigi Cioni, P.; Morelli, I., Short communication. Use of solid-phase micro-extraction as a sampling technique in the determination of volatiles emitted by flowers, isolated flower parts and pollen, J. Chromatogr. A, 2003, 998, 1-2, 229-233, https://doi.org/10.1016/S0021-9673(03)00641-1 . [all data]

Javidnia, Miri, et al., 2003
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Ngassapa, Runyoro, et al., 2003
Ngassapa, O.; Runyoro, D.K.B.; Harvala, E.; Chinou, I.B., Composition and antimicrobial activity of essential oils of two populations of Tanzanian Lippia javanica (Burm. f.) Spreng. (Verbenaceae), Flavour Fragr. J., 2003, 18, 3, 221-224, https://doi.org/10.1002/ffj.1195 . [all data]

Shellie, Marriott, et al., 2003
Shellie, R.; Marriott, P.; Zappia, G.; Mondello, L.; Dugo, G., Interactive use of linear retention indices on polar and apolar columns with an MS-Library for reliable characterization of Australian tea tree and other Melaleuca sp. oils, J. Essent. Oil Res., 2003, 15, 5, 305-312, https://doi.org/10.1080/10412905.2003.9698597 . [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Flamini, Cioni, et al., 2002
Flamini, G.; Cioni, P.L.; Morelli, I., Differences in the fragrances of pollen and different floral parts of male and female flowers of Laurus nobilis, J. Agric. Food Chem., 2002, 50, 16, 4647-4652, https://doi.org/10.1021/jf020269x . [all data]

Shellie, Mondello, et al., 2002
Shellie, R.; Mondello, L.; Marriott, P.; Dugo, G., Characterisation of lavender essential oils by using gas chromatography-mass spectrometry with correlation of linear retention indices and comparison with comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 2002, 970, 1-2, 225-234, https://doi.org/10.1016/S0021-9673(02)00653-2 . [all data]

Aligiannis, Kalpoutzakis, et al., 2001
Aligiannis, N.; Kalpoutzakis, E.; Chinou, I.B.; Mitaku, S.; Gikas, E.; Tsarbopoulos, A., Composition and antimicrobial activity of the essential oils of five taxa of Sideritis from Greece, J. Agric. Food Chem., 2001, 49, 2, 811-815, https://doi.org/10.1021/jf001018w . [all data]

Isidorov, Zenkevich, et al., 2001
Isidorov, V.A.; Zenkevich, I.G.; Krajewska, U.; Dubis, E.N.; Jaroszynska, J.; Bal, K., Gas chromatographic analysis of essential oils with preliminary partition of components, Phytochem. Anal., 2001, 12, 2, 87-90, https://doi.org/10.1002/pca.564 . [all data]

Yin, Liu, et al., 2001
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Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References

• Symbols used in this document:
  

  Tboil	Boiling point
  Tfus	Fusion (melting) point
  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions

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