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Benzene, tert-butyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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

Quantity Value Units Method Reference Comment
Deltafgas-5.42 ± 0.34kcal/molCcbProsen, Johnson, et al., 1946 

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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid-16.92 ± 0.30kcal/molCcbProsen, Johnson, et al., 1946ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1401.82 ± 0.27kcal/molCcbProsen, Johnson, et al., 1946Corresponding «DELTA»fliquid = -16.90 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1399.80kcal/molCcbRichards and Davis, 1920At 291 K; Corresponding «DELTA»fliquid = -18.92 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1400.5kcal/molCcbRichards and Barry, 1915At 291 K; Corresponding «DELTA»fliquid = -18.2 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid66.61cal/mol*KN/AHuffman, Parks, et al., 1930Extrapolation below 90 K, 67.70 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
56.910294.3Huffman, Parks, et al., 1930T = 92 to 294 K. Value is unsmoothed experimental datum.; DH

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
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil442. ± 2.KAVGN/AAverage of 47 out of 48 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus215. ± 2.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple215.0KN/AHuffman, Parks, et al., 1930, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Deltavap11.5 ± 0.3kcal/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
10.8 ± 0.05340.EBSteele, Chirico, et al., 2002Based on data from 332. - 486. K.; AC
10.2 ± 0.05380.EBSteele, Chirico, et al., 2002Based on data from 332. - 486. K.; AC
9.54 ± 0.07420.EBSteele, Chirico, et al., 2002Based on data from 332. - 486. K.; AC
8.8 ± 0.1460.EBSteele, Chirico, et al., 2002Based on data from 332. - 486. K.; AC
11.4 ± 0.1293.GSVerevkin, 1998Based on data from 278. - 308. K.; AC
10.3383.AStephenson and Malanowski, 1987Based on data from 368. - 444. K.; AC
10.4372.N/AForziati, Norris, et al., 1949Based on data from 357. - 443. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference
357.03 - 443.314.03971504.572-69.822Forziati, Norris, et al., 1949, 2

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
2.0215.3DSC,ACChirico and Steele, 2009AC
2.01215.N/ADomalski and Hearing, 1996AC
2.007215.0N/AHuffman, Parks, et al., 1930DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
9.336215.0Huffman, Parks, et al., 1930DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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

Benzene, 1,3,5-tri-tert-butyl- + Benzene, tert-butyl- = Benzene, 1,4-bis(1,1-dimethylethyl)- + Benzene, 1,3-bis(1,1-dimethylethyl)-

By formula: C18H30 + C10H14 = C14H22 + C14H22

Quantity Value Units Method Reference Comment
Deltar0.24 ± 0.26kcal/molEqkNesterova, Verevkin, et al., 1984liquid phase; GLC

Benzene, 1,3-bis(1,1-dimethylethyl)- + Benzene = 2Benzene, tert-butyl-

By formula: C14H22 + C6H6 = 2C10H14

Quantity Value Units Method Reference Comment
Deltar-0.72 ± 0.17kcal/molEqkNesterova, Verevkin, et al., 1984liquid phase; GLC

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)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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

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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- 747
NIST MS number 228190

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References

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

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

Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D., Heats of combustion and formation at 25°C of the alkylbenzenes through C10H14, and of the higher normal monoalkylbenzenes, J. Res. NBS, 1946, 36, 455-461. [all data]

Richards and Davis, 1920
Richards, T.W.; Davis, H.S., The heats of combustion of benzene, toluene, aliphatic alcohols, cyclohexanol, and other carbon compounds, J. Am. Chem. Soc., 1920, 42, 1599-1617. [all data]

Richards and Barry, 1915
Richards, T.W.; Barry, F., The heats of combustion of aromatic hydrocarbons and hexamethylene, J. Am. Chem. Soc., 1915, 37, 993-1020. [all data]

Huffman, Parks, et al., 1930
Huffman, H.M.; Parks, G.S.; Daniels, A.C., Thermal data on organic compounds. VII. The heat capacities, entropies and free energies of twelve aromatic hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1547-1558. [all data]

Huffman, Parks, et al., 1930, 2
Huffman, H.M.; Parks, G.S.; Thomas, S.B., Thermal Data on Organic Compounds. VII The Heat Capacities, Entropies and Free Energies of the Isomeric Heptanes, J. Am. Chem. Soc., 1930, 52, 3241. [all data]

Steele, Chirico, et al., 2002
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor Pressure, Heat Capacity, and Density along the Saturation Line: Measurements for Benzenamine, Butylbenzene, sec -Butylbenzene, tert -Butylbenzene, 2,2-Dimethylbutanoic Acid, Tridecafluoroheptanoic Acid, 2-Butyl-2-ethyl-1,3-propanediol, 2,2,4-Trimethyl-1,3-pentanediol, and 1-Chloro-2-propanol, J. Chem. Eng. Data, 2002, 47, 4, 648-666, https://doi.org/10.1021/je010083e . [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]

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]

Forziati, Norris, et al., 1949
Forziati, Alphonse F.; Norris, William R.; Rossini, Frederick D., Vapor pressures and boiling points of sixty API-NBS hydrocarbons, J. RES. NATL. BUR. STAN., 1949, 43, 6, 555-17, https://doi.org/10.6028/jres.043.050 . [all data]

Forziati, Norris, et al., 1949, 2
Forziati, A.F.; Norris, W.R.; Rossini, F.D., Vapor Pressures and Boiling Points of Sixty API-NBS Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1949, 43, 6, 555-563, https://doi.org/10.6028/jres.043.050 . [all data]

Chirico and Steele, 2009
Chirico, Robert D.; Steele, William V., Thermodynamic properties of tert-butylbenzene and 1,4-di-tert-butylbenzene, The Journal of Chemical Thermodynamics, 2009, 41, 3, 392-401, https://doi.org/10.1016/j.jct.2008.10.008 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Nesterova, Verevkin, et al., 1984
Nesterova, T.N.; Verevkin, S.R.; Karaseva, S.Ya.; Rozhnov, A.M.; Tsvetkov, V.F., The equilibria in the interconversions of t-butylbenzenes, Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 297-298. [all data]


Notes

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