Chemical Properties of Benzene, (1,1-dimethylpropyl)- (CAS 2049-95-8)

InChI

InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3

InChI Key

QHTJSSMHBLGUHV-UHFFFAOYSA-N

Formula

C11H16

SMILES

CCC(C)(C)c1ccccc1

Molecular Weight¹

148.24

CAS

2049-95-8

Other Names

• (1,1-dimethylpropyl)benzene
• 2-Phenyl-2-methylbutane
• 2-methyl-2-phenylbutane
• 2-methylbutan-2-ylbenzene
• benzene, tert-amyl-
• benzene, tert-pentyl-
• tert-amylbenzene
• tert-pentylbenzene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3159		Relay (1.0) Calculated Property
ΔfH°gas	-34.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.87	kJ/mol	Joback Calculated Property
ΔvapH°	52.30 ± 0.30	kJ/mol	NIST
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-4.15		Aq. Solubility Prediction
logPoct/wat	3.374		Crippen Calculated Property
McVol	142.090	ml/mol	McGowan Calculated Property
Pc	2701.41	kPa	Joback Calculated Property
Inp	[1062.21; 1102.40]
Inp	1067.00		NIST
Inp	1068.00		NIST
Inp	1086.00		NIST
Inp	1093.00		NIST
Inp	1102.00		NIST
Inp	1065.90		NIST
Inp	1069.50		NIST
Inp	1085.50		NIST
Inp	1093.30		NIST
Inp	1102.40		NIST
Inp	1065.90		NIST
Inp	1065.90		NIST
Inp	1065.90		NIST
Inp	1069.50		NIST
Inp	1062.21		NIST
Inp	1070.50		NIST
Inp	1070.30		NIST
Inp	1076.00		NIST
Inp	1096.00		NIST
Inp	1090.00		NIST
Inp	1079.00		NIST
Inp	1079.30		NIST
Inp	1072.17		NIST
Inp	1077.18		NIST
Inp	1080.48		NIST
Inp	1089.28		NIST
Inp	1094.66		NIST
Inp	1098.17		NIST
Inp	1076.00		NIST
Inp	1093.00		NIST
Inp	1086.00		NIST
Inp	1082.00		NIST
Inp	1083.00		NIST
Inp	1088.00		NIST
Inp	1082.00		NIST
Inp	1083.00		NIST
Inp	1070.00		NIST
Inp	1085.00		NIST
Inp	1090.00		NIST
Inp	1080.48		NIST
Inp	1082.00		NIST
I	[1328.00; 1340.00]
I	1328.00		NIST
I	1328.00		NIST
I	1340.00		NIST
Tboil	[459.00; 465.53]	K
Tboil	461.70 ± 1.50	K	NIST
Tboil	465.52 ± 0.50	K	NIST
Tboil	465.53 ± 0.40	K	NIST
Tboil	464.00 ± 4.00	K	NIST
Tboil	462.00 ± 5.00	K	NIST
Tboil	Outlier 459.00 ± 3.00	K	NIST
Tboil	461.00 ± 4.00	K	NIST
Tboil	464.00 ± 2.00	K	NIST
Tboil	462.15 ± 2.00	K	NIST
Tboil	463.00 ± 10.00	K	NIST
Tboil	462.00 ± 4.00	K	NIST
Tboil	463.00 ± 3.00	K	NIST
Tboil	463.00 ± 3.00	K	NIST
Tboil	463.00 ± 3.00	K	NIST
Tboil	462.20 ± 3.00	K	NIST
Tboil	463.00 ± 4.00	K	NIST
Tboil	463.00 ± 4.00	K	NIST
Tc	679.11	K	Relay (1.0) Calculated Property
Tfus	218.54	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[302.68; 391.79]	J/mol×K	[474.73; 690.31]
Cp,gas	302.68	J/mol×K	474.73	Joback Calculated Property
Cp,gas	320.20	J/mol×K	510.66	Joback Calculated Property
Cp,gas	336.58	J/mol×K	546.59	Joback Calculated Property
Cp,gas	351.86	J/mol×K	582.52	Joback Calculated Property
Cp,gas	366.12	J/mol×K	618.45	Joback Calculated Property
Cp,gas	379.41	J/mol×K	654.38	Joback Calculated Property
Cp,gas	391.79	J/mol×K	690.31	Joback Calculated Property
η	[0.0002166; 0.0056791]	Pa×s	[242.57; 474.73]
η	0.0056791	Pa×s	242.57	Joback Calculated Property
η	0.0022658	Pa×s	281.26	Joback Calculated Property
η	0.0011290	Pa×s	319.96	Joback Calculated Property
η	0.0006538	Pa×s	358.65	Joback Calculated Property
η	0.0004211	Pa×s	397.34	Joback Calculated Property
η	0.0002933	Pa×s	436.04	Joback Calculated Property
η	0.0002166	Pa×s	474.73	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[341.14; 496.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.40335e+01
Coefficient B			-3.71739e+03
Coefficient C			-7.07020e+01
Temperature range, min.			341.14
Temperature range, max.			496.91
Pvap	1.33	kPa	341.14	Calculated Property
Pvap	3.05	kPa	358.45	Calculated Property
Pvap	6.34	kPa	375.76	Calculated Property
Pvap	12.20	kPa	393.06	Calculated Property
Pvap	21.96	kPa	410.37	Calculated Property
Pvap	37.34	kPa	427.68	Calculated Property
Pvap	60.43	kPa	444.99	Calculated Property
Pvap	93.74	kPa	462.29	Calculated Property
Pvap	140.10	kPa	479.60	Calculated Property
Pvap	202.66	kPa	496.91	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, (1,1-dimethylpropyl)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermochemistry of ionic liquid-catalysed reactions. Isomerisation and transalkylation of tert-alkyl-benzenes. Are these systems ideal?
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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