Chemical Properties of Benzene, tert-butyl- (CAS 98-06-6)

InChI

InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

InChI Key

YTZKOQUCBOVLHL-UHFFFAOYSA-N

Formula

C10H14

SMILES

CC(C)(C)c1ccccc1

Molecular Weight¹

134.22

CAS

98-06-6

Other Names

• (1,1-dimethylethyl)benzene
• 1,1-Dimethylethyl-benzene
• 2-METHYL-2-PHENYLPROPANE
• 2-PHENYL-2-METHYLPROPANE
• Benzene, (1,1-dimethylethyl)-
• Benzene, t-butyl-
• DIMETHYLETHYLBENZENE
• NSC 6557
• Phenyltrimethylmethane
• Pseudobutylbenzene
• Trimethylphenylmethane
• benzene, 1,1-dimethylethyl-
• t-Butylbenzene
• tert-Butylbenzene
• «alpha»-dimethylethylbenzene
• «alpha»-dimethylethylbenzene

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• c_sound,fluid : Speed of sound in fluid (m/s).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Contents

1. Physical Properties
2. Temperature Dependent Properties
3. Datasets
4. Correlations
5. Similar Compounds
6. Mixtures
7. Sources

Physical Properties

Property	Value	Unit	Source
ω	0.2650		KDB
ΔcH°liquid	[-5865.20; -5856.76]	kJ/mol
ΔcH°liquid	-5865.20 ± 1.10	kJ/mol	NIST
ΔcH°liquid	-5856.76	kJ/mol	NIST
ΔcH°liquid	-5859.60	kJ/mol	NIST
μ	0.50	debye	KDB
ΔfG°	148.57	kJ/mol	Joback Calculated Property
Δc,grossH	5867.22	kJ/mol	KDB
Δc,netH	5559.700	kJ/mol	KDB
ΔfH°gas	[-22.70; -22.69]	kJ/mol
ΔfH°gas	-22.69	kJ/mol	KDB
ΔfH°gas	-22.70 ± 1.40	kJ/mol	NIST
ΔfH°liquid	-70.80 ± 1.30	kJ/mol	NIST
ΔfusH°	8.39	kJ/mol	Thermodynamic properties of tert-butylbenzene and 1,4-di-tert-butylbenzene
ΔvapH°	47.90	kJ/mol	Relay (1.0) Calculated Property
IE	[8.25; 8.83]	eV
IE	8.68 ± 0.03	eV	NIST
IE	8.69	eV	NIST
IE	Outlier 8.25	eV	NIST
IE	8.63 ± 0.01	eV	NIST
IE	8.69	eV	NIST
IE	8.72 ± 0.01	eV	NIST
IE	8.64	eV	NIST
IE	8.68 ± 0.01	eV	NIST
IE	8.68 ± 0.01	eV	NIST
IE	8.81	eV	NIST
IE	8.65	eV	NIST
IE	8.74 ± 0.05	eV	NIST
IE	8.83	eV	NIST
log10WS	[-3.66; -3.66]
log10WS	-3.66		Aq. Solubility Prediction
log10WS	-3.66		Estimated Solubility
logPoct/wat	2.984		Crippen Calculated Property
McVol	128.000	ml/mol	McGowan Calculated Property
Pc	2960.00	kPa	KDB
Inp	[961.00; 1010.00]
Inp	975.00		NIST
Inp	975.00		NIST
Inp	975.00		NIST
Inp	986.90		NIST
Inp	992.50		NIST
Inp	980.90		NIST
Inp	986.00		NIST
Inp	987.00		NIST
Inp	Outlier 1010.00		NIST
Inp	Outlier 1008.00		NIST
Inp	986.00		NIST
Inp	988.00		NIST
Inp	986.00		NIST
Inp	987.00		NIST
Inp	982.00		NIST
Inp	974.00		NIST
Inp	971.00		NIST
Inp	974.90		NIST
Inp	975.40		NIST
Inp	980.00		NIST
Inp	Outlier 1008.00		NIST
Inp	988.00		NIST
Inp	994.00		NIST
Inp	1001.00		NIST
Inp	969.90		NIST
Inp	972.50		NIST
Inp	987.60		NIST
Inp	993.50		NIST
Inp	1000.90		NIST
Inp	975.00		NIST
Inp	969.90		NIST
Inp	969.90		NIST
Inp	972.50		NIST
Inp	972.00		NIST
Inp	967.08		NIST
Inp	975.40		NIST
Inp	973.30		NIST
Inp	976.00		NIST
Inp	992.00		NIST
Inp	983.22		NIST
Inp	981.00		NIST
Inp	988.00		NIST
Inp	987.10		NIST
Inp	990.50		NIST
Inp	992.00		NIST
Inp	972.40		NIST
Inp	979.30		NIST
Inp	979.10		NIST
Inp	987.10		NIST
Inp	990.50		NIST
Inp	992.00		NIST
Inp	978.00		NIST
Inp	988.00		NIST
Inp	972.82		NIST
Inp	976.53		NIST
Inp	978.96		NIST
Inp	989.31		NIST
Inp	993.20		NIST
Inp	995.68		NIST
Inp	976.00		NIST
Inp	1001.00		NIST
Inp	988.00		NIST
Inp	963.00		NIST
Inp	976.00		NIST
Inp	994.00		NIST
Inp	977.00		NIST
Inp	984.00		NIST
Inp	984.00		NIST
Inp	984.00		NIST
Inp	975.00		NIST
Inp	994.00		NIST
Inp	971.00		NIST
Inp	975.00		NIST
Inp	975.00		NIST
Inp	980.00		NIST
Inp	Outlier 961.00		NIST
Inp	988.00		NIST
Inp	973.00		NIST
Inp	986.00		NIST
Inp	991.00		NIST
Inp	986.40		NIST
Inp	993.80		NIST
Inp	991.70		NIST
Inp	991.90		NIST
Inp	973.30		NIST
Inp	Outlier 1008.00		NIST
Inp	985.00		NIST
Inp	1000.00		NIST
Inp	971.00		NIST
I	[1215.00; 1287.00]
I	1237.50		NIST
I	1229.50		NIST
I	1215.10		NIST
I	1249.00		NIST
I	1251.00		NIST
I	1262.00		NIST
I	1275.00		NIST
I	Outlier 1287.00		NIST
I	1229.00		NIST
I	1239.00		NIST
I	1215.00		NIST
I	1247.00		NIST
I	1215.00		NIST
I	1223.00		NIST
S°liquid	278.70	J/mol×K	NIST
Tboil	442.30	K	KDB
Tc	660.00	K	KDB
Tfus	[214.82; 215.30]	K
Tfus	215.30	K	KDB
Tfus	214.82	K	Aq. Solubility Prediction
Ttriple	215.00 ± 0.20	K	NIST
Vc	0.466	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[258.79; 343.10]	J/mol×K	[451.65; 670.33]
Cp,gas	258.79	J/mol×K	451.65	Joback Calculated Property
Cp,gas	275.46	J/mol×K	488.10	Joback Calculated Property
Cp,gas	290.99	J/mol×K	524.54	Joback Calculated Property
Cp,gas	305.47	J/mol×K	560.99	Joback Calculated Property
Cp,gas	318.94	J/mol×K	597.44	Joback Calculated Property
Cp,gas	331.46	J/mol×K	633.88	Joback Calculated Property
Cp,gas	343.10	J/mol×K	670.33	Joback Calculated Property
Cp,liquid	238.11	J/mol×K	294.30	NIST
η	[0.0002313; 0.0057820]	Pa×s	[231.30; 451.65]
η	0.0057820	Pa×s	231.30	Joback Calculated Property
η	0.0023414	Pa×s	268.02	Joback Calculated Property
η	0.0011790	Pa×s	304.75	Joback Calculated Property
η	0.0006880	Pa×s	341.48	Joback Calculated Property
η	0.0004458	Pa×s	378.20	Joback Calculated Property
η	0.0003119	Pa×s	414.92	Joback Calculated Property
η	0.0002313	Pa×s	451.65	Joback Calculated Property
ΔfusH	[8.40; 8.41]	kJ/mol	[215.00; 215.30]
ΔfusH	8.41	kJ/mol	215.00	NIST
ΔfusH	8.40	kJ/mol	215.00	NIST
ΔfusH	8.40	kJ/mol	215.00	NIST
ΔfusH	8.40	kJ/mol	215.30	NIST
ΔvapH	[37.00; 47.80]	kJ/mol	[293.00; 409.00]
ΔvapH	47.80 ± 0.40	kJ/mol	293.00	NIST
ΔvapH	43.70	kJ/mol	400.00	NIST
ΔvapH	43.10	kJ/mol	406.00	NIST
ΔvapH	45.30 ± 0.20	kJ/mol	409.00	NIST
ΔvapH	42.60 ± 0.20	kJ/mol	409.00	NIST
ΔvapH	39.90 ± 0.30	kJ/mol	409.00	NIST
ΔvapH	37.00 ± 0.50	kJ/mol	409.00	NIST
n0	[1.48007; 1.49024]		[298.15; 318.15]
n0	1.49024		298.15	KDB
n0	1.49003		298.15	Effect of Temperature on the Change of Refractive Index on Mixing for Butyl Acetate + Aromatic Hydrocarbons
n0	1.49009		298.15	Volumetric and refractive properties of 1,3,5,7-tetravinyl-1,3,5,7-tetramethylcyclotetrasiloxane with methoxybenzene, chlorobenzene, tert-butylbenzene and nitrobenzene at T = (298.15-318.15) K
n0	1.49018		298.15	Volumetric and refractive properties of 1,3,5,7-tetravinyl-1,3,5,7-tetramethylcyclotetrasiloxane with methoxybenzene, chlorobenzene, tert-butylbenzene and nitrobenzene at T = (298.15-318.15) K
n0	1.48763		303.15	Volumetric and refractive properties of 1,3,5,7-tetravinyl-1,3,5,7-tetramethylcyclotetrasiloxane with methoxybenzene, chlorobenzene, tert-butylbenzene and nitrobenzene at T = (298.15-318.15) K
n0	1.48509		308.15	Volumetric and refractive properties of 1,3,5,7-tetravinyl-1,3,5,7-tetramethylcyclotetrasiloxane with methoxybenzene, chlorobenzene, tert-butylbenzene and nitrobenzene at T = (298.15-318.15) K
n0	1.48256		313.15	Volumetric and refractive properties of 1,3,5,7-tetravinyl-1,3,5,7-tetramethylcyclotetrasiloxane with methoxybenzene, chlorobenzene, tert-butylbenzene and nitrobenzene at T = (298.15-318.15) K
n0	1.48007		318.15	Volumetric and refractive properties of 1,3,5,7-tetravinyl-1,3,5,7-tetramethylcyclotetrasiloxane with methoxybenzene, chlorobenzene, tert-butylbenzene and nitrobenzene at T = (298.15-318.15) K
ρl	[841.72; 867.00]	kg/m3	[293.00; 323.15]
ρl	867.00	kg/m3	293.00	KDB
ρl	862.23	kg/m3	298.15	Thermodynamic study of 1,1,2,2-tetrachloroethane + hydrocarbon mixtures I. Excess and solvation enthalpies
ρl	862.28	kg/m3	298.15	The physicochemical properties of 1,3,5-trimethyl-1,3,5-tris(3,3,3-trifluoropropyl)cyclotrisiloxane with various aromatic hydrocarbons at T = (308.15 to 323.15) K
ρl	854.12	kg/m3	308.15	The physicochemical properties of 1,3,5-trimethyl-1,3,5-tris(3,3,3-trifluoropropyl)cyclotrisiloxane with various aromatic hydrocarbons at T = (308.15 to 323.15) K
ρl	849.98	kg/m3	313.15	The physicochemical properties of 1,3,5-trimethyl-1,3,5-tris(3,3,3-trifluoropropyl)cyclotrisiloxane with various aromatic hydrocarbons at T = (308.15 to 323.15) K
ρl	845.87	kg/m3	318.15	The physicochemical properties of 1,3,5-trimethyl-1,3,5-tris(3,3,3-trifluoropropyl)cyclotrisiloxane with various aromatic hydrocarbons at T = (308.15 to 323.15) K
ρl	841.72	kg/m3	323.15	The physicochemical properties of 1,3,5-trimethyl-1,3,5-tris(3,3,3-trifluoropropyl)cyclotrisiloxane with various aromatic hydrocarbons at T = (308.15 to 323.15) K
ΔfusS	39.06	J/mol×K	215.00	NIST

Datasets

1. Mass density, kg/m3 (1)
2. Speed of sound, m/s (1)

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
298.15	100.00	862.38
313.15	100.00	849.98
333.15	100.00	833.32
353.15	100.00	816.42
373.15	100.00	799.33
393.15	100.00	781.81
413.15	100.00	763.74
433.15	100.00	745.23
298.15	20100.00	875.86
313.15	20100.00	864.52
333.15	20100.00	849.54
353.15	20100.00	834.5
373.15	20100.00	819.57
393.15	20100.00	804.5
413.15	20100.00	789.38
433.15	20100.00	774.28
298.15	40100.00	887.54
313.15	40100.00	877.0
333.15	40100.00	863.16
353.15	40100.00	849.4
373.15	40100.00	835.86
393.15	40100.00	822.33
413.15	40100.00	808.84
433.15	40100.00	795.55
298.15	60100.00	897.94
313.15	60100.00	888.01
333.15	60100.00	875.06
353.15	60100.00	862.22
373.15	60100.00	849.64
393.15	60100.00	837.18
413.15	60100.00	824.82
433.15	60100.00	812.75
298.15	80100.00	907.35
313.15	80100.00	897.93
333.15	80100.00	885.65
353.15	80100.00	873.52
373.15	80100.00	861.72
393.15	80100.00	850.05
413.15	80100.00	838.52
433.15	80100.00	827.29
298.15	100100.00	915.98
313.15	100100.00	906.96
333.15	100100.00	895.25
353.15	100100.00	883.72
373.15	100100.00	872.52
393.15	100100.00	861.47
413.15	100100.00	850.58
433.15	100100.00	840.05
Reference

Speed of sound, m/s

Operational condition: Frequency, MHz = 3 (Liquid)

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Speed of sound, m/s - Liquid
298.15	100.00	1316.4
313.15	100.00	1255.3
333.15	100.00	1176.9
353.15	100.00	1101.8
373.15	100.00	1029.9
393.15	100.00	959.3
413.15	100.00	890.9
433.15	100.00	823.7
298.15	20100.00	1415.8
313.15	20100.00	1360.3
333.15	20100.00	1290.1
353.15	20100.00	1223.5
373.15	20100.00	1161.2
393.15	20100.00	1101.1
413.15	20100.00	1042.6
433.15	20100.00	987.2
298.15	40100.00	1501.7
313.15	40100.00	1450.3
333.15	40100.00	1385.4
353.15	40100.00	1324.4
373.15	40100.00	1267.7
393.15	40100.00	1213.3
413.15	40100.00	1161.1
433.15	40100.00	1112.1
298.15	60100.00	1578.5
313.15	60100.00	1529.8
333.15	60100.00	1469.0
353.15	60100.00	1411.8
373.15	60100.00	1359.0
393.15	60100.00	1308.5
413.15	60100.00	1260.2
433.15	60100.00	1215.1
298.15	80100.00	1647.9
313.15	80100.00	1601.7
333.15	80100.00	1543.9
353.15	80100.00	1489.6
373.15	80100.00	1439.6
393.15	80100.00	1392.0
413.15	80100.00	1346.6
433.15	80100.00	1304.3
298.15	100100.00	1711.7
313.15	100100.00	1667.3
333.15	100100.00	1612.5
353.15	100100.00	1560.2
373.15	100100.00	1512.4
393.15	100100.00	1466.9
413.15	100100.00	1423.8
433.15	100100.00	1383.6
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[321.92; 472.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.38431e+01
Coefficient B			-3.47592e+03
Coefficient C			-6.54960e+01
Temperature range, min.			321.92
Temperature range, max.			472.91
Pvap	1.33	kPa	321.92	Calculated Property
Pvap	3.07	kPa	338.70	Calculated Property
Pvap	6.40	kPa	355.47	Calculated Property
Pvap	12.33	kPa	372.25	Calculated Property
Pvap	22.18	kPa	389.03	Calculated Property
Pvap	37.68	kPa	405.80	Calculated Property
Pvap	60.88	kPa	422.58	Calculated Property
Pvap	94.23	kPa	439.36	Calculated Property
Pvap	140.47	kPa	456.13	Calculated Property
Pvap	202.63	kPa	472.91	Calculated Property
Pvap	[8.71e-05; 2953.38]	kPa	[215.27; 660.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			9.26802e+01
Coefficient B			-8.94559e+03
Coefficient C			-1.13016e+01
Coefficient D			5.13608e-06
Temperature range, min.			215.27
Temperature range, max.			660.00
Pvap	8.71e-05	kPa	215.27	Calculated Property
Pvap	0.02	kPa	264.68	Calculated Property
Pvap	0.76	kPa	314.10	Calculated Property
Pvap	8.31	kPa	363.51	Calculated Property
Pvap	45.58	kPa	412.93	Calculated Property
Pvap	160.69	kPa	462.34	Calculated Property
Pvap	422.98	kPa	511.76	Calculated Property
Pvap	913.35	kPa	561.17	Calculated Property
Pvap	1721.29	kPa	610.59	Calculated Property
Pvap	2953.38	kPa	660.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, tert-butyl-.

Mixtures

• Benzene, tert-butyl- + Acetic acid, butyl ester
• Benzene, tert-butyl- + Ethane, 1,1,2,2-tetrachloro-
• Benzene, tert-butyl- + 1,3,5,7-Tetramethyl-1,3,5,7-tetravinylcyclotetrasiloxane
• Benzene, tert-butyl- + Water

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Effect of Temperature on the Change of Refractive Index on Mixing for Butyl Acetate + Aromatic Hydrocarbons
• Thermodynamic study of 1,1,2,2-tetrachloroethane + hydrocarbon mixtures I. Excess and solvation enthalpies
• Liquid density measurements of cumene, tert-butylbenzene, and hexadecane over wide ranges of temperature and pressure
• Thermodynamic properties of tert-butylbenzene and 1,4-di-tert-butylbenzene
• Thermochemistry of ionic liquid-catalysed reactions. Isomerisation and transalkylation of tert-alkyl-benzenes. Are these systems ideal?
• The physicochemical properties of 1,3,5-trimethyl-1,3,5-tris(3,3,3-trifluoropropyl)cyclotrisiloxane with various aromatic hydrocarbons at T = (308.15 to 323.15) K
• Volumetric and refractive properties of 1,3,5,7-tetravinyl-1,3,5,7-tetramethylcyclotetrasiloxane with methoxybenzene, chlorobenzene, tert-butylbenzene and nitrobenzene at T = (298.15-318.15) K
• Thermodynamic properties of cumene, tert-butylbenzene, and n-hexadecane under elevated pressures
• Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
• Determination of Henry's Law Constants Using Internal Standards with Benchmark Values
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.