Chemical Properties of Benzene, (3-methylbutyl)- (CAS 2049-94-7)

InChI

InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI Key

XNXIYYFOYIUJIW-UHFFFAOYSA-N

Formula

C11H16

SMILES

CC(C)CCc1ccccc1

Molecular Weight¹

148.24

CAS

2049-94-7

Other Names

• (3-methylbutyl)benzene
• 1-phenyl-3-methylbutane
• 2-methyl-4-phenylbutane
• 3-methyl-1-phenylbutane
• benzene, isopentyl-
• isoamylbenzene
• isopentylbenzene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3930		Relay (1.0) Calculated Property
ΔfG°	151.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-19.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.76	kJ/mol	Joback Calculated Property
ΔvapH°	53.00	kJ/mol	NIST
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-4.29		Relay (1.0) Calculated Property
logPoct/wat	3.275		Crippen Calculated Property
McVol	142.090	ml/mol	McGowan Calculated Property
Pc	2670.78	kPa	Joback Calculated Property
Inp	[1094.90; 1151.00]
Inp	1099.00		NIST
Inp	1100.00		NIST
Inp	1113.00		NIST
Inp	1119.00		NIST
Inp	1125.00		NIST
Inp	1094.90		NIST
Inp	1098.40		NIST
Inp	1112.60		NIST
Inp	1118.60		NIST
Inp	1125.30		NIST
Inp	1094.90		NIST
Inp	1098.40		NIST
Inp	1129.00		NIST
Inp	Outlier 1151.00		NIST
Inp	Outlier 1148.00		NIST
Inp	1107.00		NIST
Inp	1119.00		NIST
Inp	1107.00		NIST
Inp	1113.00		NIST
Inp	1125.00		NIST
Inp	1112.00		NIST
Inp	1113.00		NIST
Inp	1113.00		NIST
Inp	1121.00		NIST
Inp	1121.00		NIST
Inp	1128.00		NIST
Inp	1112.00		NIST
Inp	1113.00		NIST
Inp	1112.00		NIST
Inp	1111.00		NIST
Inp	1107.00		NIST
Tboil	[463.15; 472.10]	K
Tboil	472.10 ± 0.50	K	NIST
Tboil	471.00 ± 4.00	K	NIST
Tboil	466.00 ± 4.00	K	NIST
Tboil	463.15 ± 2.00	K	NIST
Tboil	466.00 ± 5.00	K	NIST
Tboil	466.00 ± 5.00	K	NIST
Tboil	466.00 ± 6.00	K	NIST
Tboil	467.00 ± 5.00	K	NIST
Tc	673.02	K	Relay (1.0) Calculated Property
Tfus	203.44	K	Relay (1.0) Calculated Property
Vc	0.530	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[181.26; 468.84]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.26980e+01
Coefficient B			9.75840e-01
Coefficient C			-6.09000e-04
Coefficient D			1.44700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.26	J/mol×K	273.00	Calculated Property
Cp,gas	232.72	J/mol×K	353.78	Calculated Property
Cp,gas	278.23	J/mol×K	434.56	Calculated Property
Cp,gas	318.26	J/mol×K	515.33	Calculated Property
Cp,gas	353.26	J/mol×K	596.11	Calculated Property
Cp,gas	383.68	J/mol×K	676.89	Calculated Property
Cp,gas	410.00	J/mol×K	757.67	Calculated Property
Cp,gas	432.66	J/mol×K	838.44	Calculated Property
Cp,gas	452.12	J/mol×K	919.22	Calculated Property
Cp,gas	468.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0057730; 0.0002054]	Pa×s	[225.15; 478.94]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.14501e+01
Coefficient B			1.41744e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			225.15
Temperature range, max.			478.94
η	0.0057730	Pa×s	225.15	Calculated Property
η	0.0028647	Pa×s	253.35	Calculated Property
η	0.0016357	Pa×s	281.55	Calculated Property
η	0.0010343	Pa×s	309.75	Calculated Property
η	0.0007060	Pa×s	337.95	Calculated Property
η	0.0005111	Pa×s	366.15	Calculated Property
η	0.0003875	Pa×s	394.35	Calculated Property
η	0.0003049	Pa×s	422.55	Calculated Property
η	0.0002472	Pa×s	450.74	Calculated Property
η	0.0002054	Pa×s	478.94	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[348.37; 502.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42972e+01
Coefficient B			-3.87260e+03
Coefficient C			-7.19410e+01
Temperature range, min.			348.37
Temperature range, max.			502.91
Pvap	1.33	kPa	348.37	Calculated Property
Pvap	3.03	kPa	365.54	Calculated Property
Pvap	6.27	kPa	382.71	Calculated Property
Pvap	12.04	kPa	399.88	Calculated Property
Pvap	21.67	kPa	417.05	Calculated Property
Pvap	36.88	kPa	434.23	Calculated Property
Pvap	59.83	kPa	451.40	Calculated Property
Pvap	93.07	kPa	468.57	Calculated Property
Pvap	139.56	kPa	485.74	Calculated Property
Pvap	202.63	kPa	502.91	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, (3-methylbutyl)-.

Mixtures

• Benzene, (3-methylbutyl)- + Carbon dioxide

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Diffusion Coefficients of Isobutylbenzene, sec-Butylbenzene, and 3-Methylbutylbenzene in Supercritical Carbon Dioxide
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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