Benzene, 1-ethyl-3-(1-methylethyl)-

• Formula: C₁₁H₁₆
• Molecular weight: 148.2447
• IUPAC Standard InChI: InChI=1S/C11H16/c1-4-10-6-5-7-11(8-10)9(2)3/h5-9H,4H2,1-3H3 Copy

  
• IUPAC Standard InChIKey: GSLSBTNLESMZTN-UHFFFAOYSA-N Copy
• CAS Registry Number: 4920-99-4
• 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: Cumene, m-ethyl-; 1-Ethyl-3-isopropylbenzene; m-Ethylcumene
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• Information on this page:
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLUTION (10% CCl4 FOR 2.5-7.5, 10% CS2 FOR 7.5-15 MICRON); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 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

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

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Normal alkane RI, polar column, isothermal

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References

Go To: Top, Phase change 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.

Widman, 1891
Widman, O., Chem. Ber., 1891, 24, 456. [all data]

Becke, 1890
Becke, Ber. Dtsch. Chem. Ges., 1890, 23, 3191. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Matisová, Kovacicová, et al., 1989
Matisová, E.; Kovacicová, E.; Ha, P.T.; Kolek, E.; Engewald, W., Identification of alkylbenzenes up to C₁₂ by capillary gas chromatography-mass spectrometry. II. Retention indices on OV-101 columns and retention-molecular structure correlations, J. Chromatogr., 1989, 475, 2, 113-123, https://doi.org/10.1016/S0021-9673(01)89667-9 . [all data]

Gerasimenko and Nabivach, 1982
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]

Macák, Nabivach, et al., 1982
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]

Gerasimenko, Kirilenko, et al., 1981
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]

Nabivach and Kirilenko, 1979
Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 1979, 13, 3, 82-87. [all data]

Nabivach, Bur'yan, et al., 1978
Nabivach, V.M.; Bur'yan, P.; Matsak, I., Retention indices of aromatic hydrocarbons on a squalane capillary column, Zh. Anal. Khim., 1978, 33, 7, 1108-1113. [all data]

Hayes and Pitzer, 1982
Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices, J. Chromatogr., 1982, 253, 179-198, https://doi.org/10.1016/S0021-9673(01)88376-X . [all data]

Medvedovskaya, Tikhomirova, et al., 1997
Medvedovskaya, I.I.; Tikhomirova, S.V.; Krasavina, T.D.; Gubkina, L.N., Comparison of results of chromatographic identification of complex mixtures of organic compounds, Proc. Omsk. Univ., 1997, 4, 34-36. [all data]

Döring, Estel, et al., 1974
Döring, C.E.; Estel, D.; Fischer, R., Kapillar-gaschromatographische Charakterisierung von C₁₀-bis C₁₂-Aromaten, J. Prakt. Chem., 1974, 316, 1, 1-12, https://doi.org/10.1002/prac.19743160102 . [all data]

Hayes and Pitzer, 1981
Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75. [all data]

Chen and Feng, 2006
Chen, Y.; Feng, C.-I., Regerating the spent metal-contaminated cracking catalyst by ozalic acid, J. Shanxi Univ. (Nat. Sci. Ed.), 2006, 29, 4, 414-420. [all data]

Tian, 1993
Tian, S., Analysis of the tower bottom oil of dimethylbenzene rectifying tower and C9 aromatic hydrocarbon fraction by capillary gas chromatography, Chin. J. Chromatogr., 1993, 11, 4, 202-206. [all data]

Xiuhua, Zhang, et al., 1996
Xiuhua, Zh.; Zhang, L.; Che, X., Prediction of the Kovats retention indexes of polysubstituted alkylbenzenes, Chin. J. Chromatogr., 1996, 14, 4, 244-248. [all data]

Nesterov, Nesterova, et al., 2000
Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 2000, 43, 4, 39-45. [all data]

Notes

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  Tboil	Boiling point
  ΔvapH	Enthalpy of vaporization

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