Benzene, (2-methylpropyl)-
- Formula: C10H14
- Molecular weight: 134.2182
- IUPAC Standard InChIKey: KXUHSQYYJYAXGZ-UHFFFAOYSA-N
- CAS Registry Number: 538-93-2
- 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, isobutyl-; Isobutylbenzene; 2-Methyl-1-phenylpropane; (2-Methylpropyl)benzene; i-Butylbenzene; 1-Phenylisobutane; 1-Phenyl-2-methylpropane
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -21.5 ± 1.4 | kJ/mol | Ccb | Prosen, 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -69.9 ± 1.3 | kJ/mol | Ccb | Prosen, Johnson, et al., 1946 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -5866.1 ± 1.0 | kJ/mol | Ccb | Prosen, Johnson, et al., 1946 | Corresponding ΔfHºliquid = -69.79 kJ/mol (simple calculation by NIST; no Washburn corrections) |
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.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 444. ± 4. | K | AVG | N/A | Average of 28 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 221.5 ± 0.3 | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 650. | K | N/A | Tsonopoulos and Ambrose, 1995 | |
Tc | 657.87 | K | N/A | Ambrose, Cox, et al., 1960 | Uncertainty assigned by TRC = 0.3 K; TRC |
Tc | 650.3 | K | N/A | Altschul, 1893 | Uncertainty assigned by TRC = 3. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 30.5 | bar | N/A | Tsonopoulos and Ambrose, 1995 | |
Pc | 30.50 | bar | N/A | Altschul, 1893 | Uncertainty assigned by TRC = 0.0588 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 47.87 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 48.0 | kJ/mol | N/A | Ru«7825»icka, Zábranský, et al., 1994 | AC |
ΔvapH° | 49.5 | kJ/mol | N/A | Reid, 1972 | AC |
ΔvapH° | 48.4 | kJ/mol | N/A | Prosen, Johnson, et al., 1946 | DRB |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
443.2 | 0.981 | Aldrich Chemical Company Inc., 1990 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
43.2 | 388. | A | Stephenson and Malanowski, 1987 | Based on data from 373. to 447. K.; AC |
43.8 | 375. | N/A | Forziati, Norris, et al., 1949 | Based on data from 360. to 447. 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 |
---|---|---|---|---|
359.79 to 446.96 | 4.05523 | 1526.384 | -68.979 | Forziati, Norris, et al., 1949, 2 |
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
+ vinylxylene =
By formula: H2 + vinylxylene = C10H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -107.5 ± 1.7 | kJ/mol | Chyd | Abboud, Jimenez, et al., 1995 | liquid phase; solvent: Hyrocarbon; Like gas phase |
By formula: H2 + C10H12 = C10H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -119. ± 0.8 | kJ/mol | Chyd | Rogers and McLafferty, 1971 | liquid phase; solvent: Hydrocarbon |
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) = 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 |
---|---|---|---|
0.031 | L | N/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 compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.68 | EI | McLoughlin, Morrison, et al., 1979 | LLK |
8.69 ± 0.01 | PI | Price, Bralsford, et al., 1959 | RDSH |
8.71 ± 0.05 | PE | Nagy-Felsobuki and Peel, 1979 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C7H7+ | 9.99 | C3H7 | EI | McLoughlin, Morrison, et al., 1979 | LLK |
C7H8+ | 9.76 ± 0.04 | C3H6 | PI | McLoughlin, Morrison, et al., 1978 | LLK |
IR 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
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
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Due to licensing restrictions, this spectrum cannot be downloaded.
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- 147 |
NIST MS number | 228740 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics 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.
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. 20007 |
Instrument | unknown |
Melting point | - 51.4 |
Boiling point | 172.7 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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]
Tsonopoulos and Ambrose, 1995
Tsonopoulos, C.; Ambrose, D.,
Vapor-Liquid Critical Properties of Elements and Compounds. 3. Aromatic Hydrocarbons,
J. Chem. Eng. Data, 1995, 40, 547-558. [all data]
Ambrose, Cox, et al., 1960
Ambrose, D.; Cox, J.D.; Townsend, R.,
The critical temperatures of forty organic compounds,
Trans. Faraday Soc., 1960, 56, 1452. [all data]
Altschul, 1893
Altschul, M.,
The critical values of some organic compounds,
Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1893, 11, 577. [all data]
Majer and Svoboda, 1985
Majer, V.; Svoboda, V.,
Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]
Ru«7825»icka, Zábranský, et al., 1994
Ru«7825»icka, Vlastimil; Zábranský, Milan; Ru«7825»icka, Kvetoslav; Majer, Vladimír,
Vapor pressures for a group of high-boiling alkylbenzenes under environmental conditions,
Thermochimica Acta, 1994, 245, 121-144, https://doi.org/10.1016/0040-6031(94)85073-9
. [all data]
Reid, 1972
Reid, Robert C.,
Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00,
AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637
. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [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]
Abboud, Jimenez, et al., 1995
Abboud, J.-L.M.; Jimenez, P.; Roux, M.V.; Turrion, C.; Lopez-Mardomingo, C.; Podosenin, A.; Rogers, D.W.; Liebman, J.F.,
Interrelations of the energetics of amides and alkenes: enthalpies of formation of N,N-dimethyl dertivatives of pivalamide, 1-adamantylcarboxamide and benzamide, and of styrene and its a-, trans-β- and β,β-methylated derivates,
J. Phys. Org. Chem., 1995, 8, 15-25. [all data]
Rogers and McLafferty, 1971
Rogers, D.W.; McLafferty, F.J.,
A new hydrogen calorimeter. Heats of hydrogenation of allyl and vinyl unsaturation adjacent to a ring,
Tetrahedron, 1971, 27, 3765-3775. [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]
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]
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]
McLoughlin, Morrison, et al., 1978
McLoughlin, R.G.; Morrison, J.D.; Traeger, J.C.,
A photoionization study of the [C7H8]+ ion formed from some monosubstituted alkyl benzenes,
Org. Mass Spectrom., 1978, 13, 483. [all data]
Kusakov, et al., 1963
Kusakov, M.M., et al.,
Ultraviolet Absorption Spectra of Aromatic Hydrocarbons, 1963, 46. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
AE Appearance energy Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions 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
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