Benzene, 1-(1,1-dimethylethyl)-3-methyl-

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Gas 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
Δfgas-54. ± 2.kJ/molCcbBrown and Domash, 1956Unpublished results

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

Quantity Value Units Method Reference Comment
Tboil462. ± 3.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus231.76 ± 0.03KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Δvap51.1 ± 0.3kJ/molGSVerevkin, Kozlova, et al., 2008Based on data from 274. to 318. K.; AC
Δvap51.3 ± 0.6kJ/molN/AVerevkin, 1998AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
51.4 ± 0.6296.GSVerevkin, 1998Based on data from 279. to 314. K.; AC

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IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


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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Mass spectrum
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Additional Data

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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-5166
NIST MS number 232482

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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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UVVis spectrum
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Additional Data

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Source Kusakov, et al., 1963
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 20026
Instrument unknown
Melting point - 41.4
Boiling point 189.3

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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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-160.1067.Zhang, Li, et al., 1992N2; Column length: 25. m; Column diameter: 0.20 mm
CapillaryHP-160.1068.Zhang, Li, et al., 1992N2; Column length: 25. m; Column diameter: 0.20 mm
CapillarySqualane86.1053.6Macák, Nabivach, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane96.1056.1Macák, Nabivach, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane80.1051.12Soják and Rijks, 1976H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySE-3065.1067.5Svob and Deur-Siftar, 1974He; Column length: 25.5 m; Column diameter: 0.5 mm
CapillarySqualane100.1062.3Svob and Deur-Siftar, 1974He; Column length: 10.5 m; Column diameter: 0.25 mm

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-1011072.Hayes and Pitzer, 1982110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C
CapillaryApiezon L1083.Louis, 1971N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C

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

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Column type Active phase I Reference Comment
CapillaryOV-1011072.Hayes and Pitzer, 1981108. m/0.25 mm/0.2 μm, 1. K/min; Tstart: 35. C; Tend: 200. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySqualane95.41052.Sojak and Vigdergauz, 1978H2

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

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Column type Active phase I Reference Comment
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1067.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-40M100.1330.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M100.1332.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M120.1343.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M140.1353.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M160.1361.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M80.1322.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryCarbowax 20M90.1296.Sutter, Peterson, et al., 1997 

References

Go To: Top, Gas phase thermochemistry data, Phase change 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.

Brown and Domash, 1956
Brown, H.C.; Domash, L., Steric effects in displacement reactions. XI. The heats of reaction of diborane with pyridine bases. Steric strains in homomorphs of o-t-butyltoluene and hemimellitene, J. Am. Chem. Soc., 1956, 78, 5384-5386. [all data]

Verevkin, Kozlova, et al., 2008
Verevkin, Sergey P.; Kozlova, Svetlana A.; Emel'yanenko, Vladimir N.; Goodrich, Peter; Hardacre, Christopher, Thermochemistry of Ionic Liquid-Catalyzed Reactions. Experimental and Theoretical Study of Chemical Equilibria of Isomerization and Transalkylation of tert -Butylbenzenes, J. Phys. Chem. A, 2008, 112, 44, 11273-11282, https://doi.org/10.1021/jp806410x . [all data]

Verevkin, 1998
Verevkin, Sergey P., Thermochemical properties of branched alkylsubstituted benzenes, The Journal of Chemical Thermodynamics, 1998, 30, 8, 1029-1040, https://doi.org/10.1006/jcht.1998.0370 . [all data]

Kusakov, et al., 1963
Kusakov, M.M., et al., Ultraviolet Absorption Spectra of Aromatic Hydrocarbons, 1963, 59. [all data]

Zhang, Li, et al., 1992
Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 1992, 33, 3/4, 138-146, https://doi.org/10.1007/BF02275894 . [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]

Soják and Rijks, 1976
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]

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]

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]

Louis, 1971
Louis, R., Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen, Erdoel Kohle Erdgas Petrochem., 1971, 24, 2, 88-94. [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]

Sojak and Vigdergauz, 1978
Sojak, L.; Vigdergauz, M.S., Comparison of interpolation methods for the interpretation of retention data in gas chromatography, J. Chromatogr., 1978, 148, 1, 159-167, https://doi.org/10.1016/S0021-9673(00)99332-4 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [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]

Sutter, Peterson, et al., 1997
Sutter, J.M.; Peterson, T.A.; Jurs, P.C., Prediction of gas chromatographic retention indices of alkylbenzenes, Anal. Chim. Acta., 1997, 342, 2-3, 113-122, https://doi.org/10.1016/S0003-2670(96)00578-8 . [all data]


Notes

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