Benzene, tert-butyl-
- Formula: C10H14
- Molecular weight: 134.2182
- IUPAC Standard InChIKey: YTZKOQUCBOVLHL-UHFFFAOYSA-N
- CAS Registry Number: 98-06-6
- 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, (1,1-dimethylethyl)-; tert-Butylbenzene; Dimethylethylbenzene; Phenyltrimethylmethane; Pseudobutylbenzene; Trimethylphenylmethane; 2-Methyl-2-Phenylpropane; 1,1-Dimethylethyl-benzene; t-Butylbenzene; 2-Phenyl-2-methylpropane; Benzene, t-butyl-; NSC 6557; α-dimethylethylbenzene
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, Henry's Law data, 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 |
---|---|---|---|---|---|
ΔfH°gas | -22.7 ± 1.4 | kJ/mol | Ccb | Prosen, Johnson, et al., 1946 |
Phase change data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, References, Notes
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 |
---|---|---|---|---|---|
Tboil | 442. ± 2. | K | AVG | N/A | Average of 47 out of 48 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 215. ± 2. | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 215.0 | K | N/A | Huffman, Parks, et al., 1930 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 48. ± 1. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
45.3 ± 0.2 | 340. | EB | Steele, Chirico, et al., 2002 | Based on data from 332. to 486. K.; AC |
42.6 ± 0.2 | 380. | EB | Steele, Chirico, et al., 2002 | Based on data from 332. to 486. K.; AC |
39.9 ± 0.3 | 420. | EB | Steele, Chirico, et al., 2002 | Based on data from 332. to 486. K.; AC |
37.0 ± 0.5 | 460. | EB | Steele, Chirico, et al., 2002 | Based on data from 332. to 486. K.; AC |
47.8 ± 0.4 | 293. | GS | Verevkin, 1998 | Based on data from 278. to 308. K.; AC |
43.1 | 383. | A | Stephenson and Malanowski, 1987 | Based on data from 368. to 444. K.; AC |
43.7 | 372. | N/A | Forziati, Norris, et al., 1949 | Based on data from 357. to 443. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference |
---|---|---|---|---|
357.03 to 443.31 | 4.0454 | 1504.572 | -69.822 | Forziati, Norris, et al., 1949, 2 |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
8.4 | 215.3 | DSC,AC | Chirico and Steele, 2009 | AC |
8.41 | 215. | N/A | Domalski and Hearing, 1996 | AC |
8.397 | 215.0 | N/A | Huffman, Parks, et al., 1930, 2 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
39.06 | 215.0 | Huffman, Parks, et al., 1930, 2 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, 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
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: C18H30 + C10H14 = C14H22 + C14H22
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1.0 ± 1.1 | kJ/mol | Eqk | Nesterova, Verevkin, et al., 1984 | liquid phase; GLC |
By formula: C14H22 + C6H6 = 2C10H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -3.02 ± 0.72 | kJ/mol | Eqk | Nesterova, Verevkin, et al., 1984 | liquid phase; GLC |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
---|---|---|---|
0.084 | L | N/A | |
0.085 | V | N/A |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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]
Huffman, Parks, et al., 1930
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]
Huffman, Parks, et al., 1930, 2
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]
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, Phase change data, Reaction thermochemistry data, Henry's Law data, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion 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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.