Benzene, tert-butyl-

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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-22.7 ± 1.4kJ/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
Δfliquid-70.8 ± 1.3kJ/molCcbProsen, Johnson, et al., 1946ALS
Quantity Value Units Method Reference Comment
Δcliquid-5865.2 ± 1.1kJ/molCcbProsen, Johnson, et al., 1946Corresponding Δfliquid = -70.71 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-5856.76kJ/molCcbRichards and Davis, 1920At 291 K; Corresponding Δfliquid = -79.15 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-5859.6kJ/molCcbRichards and Barry, 1915At 291 K; Corresponding Δfliquid = -76.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid278.7J/mol*KN/AHuffman, Parks, et al., 1930Extrapolation below 90 K, 67.70 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
238.11294.3Huffman, 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
Δvap48. ± 1.kJ/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
45.3 ± 0.2340.EBSteele, Chirico, et al., 2002Based on data from 332. to 486. K.; AC
42.6 ± 0.2380.EBSteele, Chirico, et al., 2002Based on data from 332. to 486. K.; AC
39.9 ± 0.3420.EBSteele, Chirico, et al., 2002Based on data from 332. to 486. K.; AC
37.0 ± 0.5460.EBSteele, Chirico, et al., 2002Based on data from 332. to 486. K.; AC
47.8 ± 0.4293.GSVerevkin, 1998Based on data from 278. to 308. K.; AC
43.1383.AStephenson and Malanowski, 1987Based on data from 368. to 444. K.; AC
43.7372.N/AForziati, Norris, et al., 1949Based on data from 357. to 443. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference
357.03 to 443.314.04541504.572-69.822Forziati, Norris, et al., 1949, 2

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Method Reference Comment
8.4215.3DSC,ACChirico and Steele, 2009AC
8.41215.N/ADomalski and Hearing, 1996AC
8.397215.0N/AHuffman, Parks, et al., 1930DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
39.06215.0Huffman, 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:


Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference
0.084 LN/A
0.085 VN/A

Gas phase ion energetics 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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)8.68 ± 0.03eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
8.69PIDomnin, Lakshin, et al., 1985LBLHLM
8.25PEBaidin, Misharev, et al., 1985LBLHLM
8.63 ± 0.01PIVanderGreef, 1980LLK
8.69EIMcLoughlin, Morrison, et al., 1979LLK
8.725 ± 0.008EQLias and Ausloos, 1978LLK
8.64CTSPitt, 1973LLK
8.68 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
8.68 ± 0.01PIPrice, Bralsford, et al., 1959RDSH
8.81PEBaidin, Misharev, et al., 1985Vertical value; LBLHLM
8.65PEHowell, Goncalves, et al., 1984Vertical value; LBLHLM
8.74 ± 0.05PENagy-Felsobuki and Peel, 1979Vertical value; LLK
8.83PEBischof, Dewar, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C9H11+9.66CH3PIDomnin, Lakshin, et al., 1985LBLHLM
C9H11+9.73 ± 0.02CH3PIPECOBrand and Baer, 1983T = 298K; LBLHLM
C9H11+9.93 ± 0.03CH3PIPECOBrand and Baer, 1983T = 0K; LBLHLM
C9H11+10.26CH3EIHowe and Williams, 1969RDSH

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, 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]

Domnin, Lakshin, et al., 1985
Domnin, I.N.; Lakshin, A.M.; Misharev, A.D.; Orlov, V.M.; Takhistov, V.V., Thermochemical investigation of some hydrocarbon ions generated by photoionization, J. Org. Chem. USSR, 1985, 21, 1149. [all data]

Baidin, Misharev, et al., 1985
Baidin, V.N.; Misharev, A.D.; Takhistov, V.V., Effect of alkyl substituents on the ionization potentials of halogenobenzenes, Zh. Org. Khim., 1985, 21, 817. [all data]

VanderGreef, 1980
VanderGreef, J., [Title unavailable], Thesis, Amsterdam, 1980. [all data]

McLoughlin, Morrison, et al., 1979
McLoughlin, R.G.; Morrison, J.D.; Traeger, J.C., Photoionization of the C-1 - C-4 monosubstituted alkyl benzenes: Thermochemistry of [C7H7]+ and [C8H9]+ formation, Org. Mass Spectrom., 1979, 14, 104. [all data]

Lias and Ausloos, 1978
Lias, S.G.; Ausloos, P.J., eIonization energies of organic compounds by equilibrium measurements, J. Am. Chem. Soc., 1978, 100, 6027. [all data]

Pitt, 1973
Pitt, C.G., Hyperconjugation and its role in group IV chemistry, J. Organomet. Chem., 1973, 61, 49. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Price, Bralsford, et al., 1959
Price, W.C.; Bralsford, R.; Harris, P.V.; Ridley, R.G., Ultra-violet spectra and ionization potentials of hydrocarbon molecules, Spectrochim. Acta, 1959, 14, 45. [all data]

Howell, Goncalves, et al., 1984
Howell, J.O.; Goncalves, J.M.; Amatore, C.; Klasinc, L.; Wightman, R.M.; Kochi, J.K., Electron transfer from aromatic hydrocarbons and their π-complexes with metals. Comparison of the standard oxidation potentials and vertical ionization potentials, J. Am. Chem. Soc., 1984, 106, 3968. [all data]

Nagy-Felsobuki and Peel, 1979
Nagy-Felsobuki, E.; Peel, J.B., Photoelectron spectroscopic studies of the butylbenzenes, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 397. [all data]

Bischof, Dewar, et al., 1974
Bischof, P.K.; Dewar, M.J.S.; Goodman, D.W.; Jones, T.B., Photoelectron spectra of molecules. VI. Hyperconjugation versus pπ-dπ bonding in group IVb compounds, J. Organomet. Chem., 1974, 82, 89. [all data]

Brand and Baer, 1983
Brand, W.A.; Baer, T., Unimolecular dissociation of energy-selected t-butylbenzene ions and effect of thermal energy on data analysis, Int. J. Mass Spectrom. Ion Phys., 1983, 49, 103. [all data]

Howe and Williams, 1969
Howe, I.; Williams, D.H., Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes, J. Am. Chem. Soc., 1969, 91, 7137. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, References