Chemical Properties of Benzene, undecyl- (CAS 6742-54-7)

InChI

InChI=1S/C17H28/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h10,12-13,15-16H,2-9,11,14H2,1H3

InChI Key

XBEADGFTLHRJRB-UHFFFAOYSA-N

Formula

C17H28

SMILES

CCCCCCCCCCCc1ccccc1

Molecular Weight¹

232.40

CAS

6742-54-7

Other Names

• 1-phenylundecane
• Phenylundecane
• Undecanylbenzene
• n-undecylbenzene
• undecane, 1-phenyl-
• undecylbenzene

• 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).
• 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).
• ρ_l : Liquid Density (kg/m³).
• 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).
• T_fus(P) : Melting point (K).
• V_c : Critical Volume (m³/kmol).
• V_COSTALD : COSTALD Characteristic Volume (m³/kmol).
• ω_SRK : SRK acentric factor.
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.7082; 0.7220]
ω	0.7082		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.7220		KDB
ΔfG°	204.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-141.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.83	kJ/mol	Joback Calculated Property
ΔvapH°	[82.40; 84.70]	kJ/mol
ΔvapH°	82.40 ± 0.40	kJ/mol	NIST
ΔvapH°	84.70	kJ/mol	NIST
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	-6.85		Relay (1.0) Calculated Property
logPoct/wat	5.760		Crippen Calculated Property
McVol	226.630	ml/mol	McGowan Calculated Property
Pc	[1670.00; 1670.00]	kPa
Pc	1670.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	1670.00	kPa	KDB
Inp	[1760.12; 1789.05]
Inp	1760.12		NIST
Inp	1765.33		NIST
Inp	1769.12		NIST
Inp	1779.75		NIST
Inp	1785.43		NIST
Inp	1789.05		NIST
Tboil	[569.00; 586.40]	K
Tboil	586.40	K	KDB
Tboil	569.00 ± 4.00	K	NIST
Tc	[764.00; 764.00]	K
Tc	764.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	764.00	K	KDB
Tfus	[268.00; 268.15]	K
Tfus	268.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	268.00	K	KDB
Vc	[0.910; 0.910]	m3/kmol
Vc	0.910	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.910	m3/kmol	KDB
VCOSTALD	0.99	m3/kmol	Hankinson and Thomson (1979), COSTALD parameters Compiled value
ωSRK	0.77		Hankinson and Thomson (1979), COSTALD parameters Compiled value
Zc	0.2392370		KDB
Zra	0.24		Hankinson and Thomson (1979), COSTALD parameters Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[52.30; 66.70]	kJ/mol	[536.00; 586.40]
ΔvapH	66.70	kJ/mol	536.00	NIST
ΔvapH	52.30	kJ/mol	586.40	KDB
Pvap	[2.70e-04; 0.02]	kPa	[313.20; 363.80]
Pvap	2.70e-04	kPa	313.20	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	5.00e-04	kPa	319.30	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	7.20e-04	kPa	323.30	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	1.04e-03	kPa	327.30	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	1.46e-03	kPa	331.30	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	1.76e-03	kPa	333.40	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	2.62e-03	kPa	338.40	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	4.13e-03	kPa	343.50	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	5.98e-03	kPa	348.70	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	9.06e-03	kPa	353.60	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	0.01	kPa	358.70	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
Pvap	0.02	kPa	363.80	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tfus(P)	[256.90; 277.10]	K	[100.00; 99900.00]
Tfus(P)	256.90	K	100.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
Tfus(P)	261.40	K	20600.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
Tfus(P)	265.50	K	40400.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
Tfus(P)	269.70	K	60900.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
Tfus(P)	273.70	K	81000.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
Tfus(P)	277.10	K	99900.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
293.15	100.00	856.8
293.15	5000.00	859.6
293.15	10000.00	862.4
293.15	15000.00	865.1
293.15	20000.00	867.7
293.15	25000.00	870.3
293.15	30000.00	872.7
293.15	35000.00	875.2
293.15	40000.00	877.5
293.15	45000.00	879.8
293.15	50000.00	882.0
293.15	55000.00	884.2
293.15	60000.00	886.3
293.15	65000.00	888.2
303.15	100.00	849.5
303.15	5000.00	852.6
303.15	10000.00	855.4
303.15	15000.00	858.5
303.15	20000.00	861.1
303.15	25000.00	863.8
303.15	30000.00	866.3
303.15	35000.00	868.7
303.15	40000.00	871.2
303.15	45000.00	873.5
303.15	50000.00	875.8
303.15	55000.00	878.1
303.15	60000.00	880.3
303.15	65000.00	882.5
313.15	100.00	842.5
313.15	5000.00	845.7
313.15	10000.00	848.7
313.15	15000.00	851.6
313.15	20000.00	854.4
313.15	25000.00	857.2
313.15	30000.00	859.8
313.15	35000.00	862.4
313.15	40000.00	864.9
313.15	45000.00	867.5
313.15	50000.00	869.9
313.15	55000.00	872.3
313.15	60000.00	874.5
313.15	65000.00	876.8
323.15	100.00	835.5
323.15	5000.00	838.9
323.15	10000.00	842.1
323.15	15000.00	845.1
323.15	20000.00	848.1
323.15	25000.00	851.1
323.15	30000.00	853.9
323.15	35000.00	856.6
323.15	40000.00	859.2
323.15	45000.00	861.7
323.15	50000.00	864.2
323.15	55000.00	866.6
323.15	60000.00	869.0
323.15	65000.00	871.3
333.15	100.00	828.6
333.15	5000.00	831.9
333.15	10000.00	835.4
333.15	15000.00	838.6
333.15	20000.00	841.7
333.15	25000.00	844.6
333.15	30000.00	847.5
333.15	35000.00	850.3
333.15	40000.00	853.0
333.15	45000.00	855.7
333.15	50000.00	858.3
333.15	55000.00	860.9
333.15	60000.00	863.3
333.15	65000.00	865.6
343.15	100.00	821.7
343.15	5000.00	825.2
343.15	10000.00	828.7
343.15	15000.00	832.2
343.15	20000.00	835.4
343.15	25000.00	838.5
343.15	30000.00	841.4
343.15	35000.00	844.0
343.15	40000.00	846.8
343.15	45000.00	849.6
343.15	50000.00	852.3
343.15	55000.00	854.9
343.15	60000.00	857.4
343.15	65000.00	859.8
353.15	100.00	814.5
353.15	5000.00	818.5
353.15	10000.00	822.2
353.15	15000.00	825.9
353.15	20000.00	829.3
353.15	25000.00	832.5
353.15	30000.00	835.5
353.15	35000.00	838.4
353.15	40000.00	841.3
353.15	45000.00	844.1
353.15	50000.00	846.6
353.15	55000.00	849.4
353.15	60000.00	851.9
353.15	65000.00	854.6
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[308.86; 777.85]	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			-4.64700e+01
Coefficient B			1.53992e+00
Coefficient C			-9.32200e-04
Coefficient D			2.16600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	308.86	J/mol×K	273.00	Calculated Property
Cp,gas	391.24	J/mol×K	353.78	Calculated Property
Cp,gas	464.45	J/mol×K	434.56	Calculated Property
Cp,gas	529.18	J/mol×K	515.33	Calculated Property
Cp,gas	586.12	J/mol×K	596.11	Calculated Property
Cp,gas	635.95	J/mol×K	676.89	Calculated Property
Cp,gas	679.35	J/mol×K	757.67	Calculated Property
Cp,gas	717.01	J/mol×K	838.44	Calculated Property
Cp,gas	749.61	J/mol×K	919.22	Calculated Property
Cp,gas	777.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0081754; 0.0002194]	Pa×s	[268.07; 534.80]	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			-1.20605e+01
Coefficient B			1.94458e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			268.07
Temperature range, max.			534.80
η	0.0081754	Pa×s	268.07	Calculated Property
η	0.0039711	Pa×s	297.71	Calculated Property
η	0.0021983	Pa×s	327.35	Calculated Property
η	0.0013425	Pa×s	356.98	Calculated Property
η	0.0008842	Pa×s	386.62	Calculated Property
η	0.0006181	Pa×s	416.26	Calculated Property
η	0.0004531	Pa×s	445.89	Calculated Property
η	0.0003453	Pa×s	475.53	Calculated Property
η	0.0002716	Pa×s	505.16	Calculated Property
η	0.0002194	Pa×s	534.80	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[443.16; 616.09]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54942e+01
Coefficient B			-5.32999e+03
Coefficient C			-9.26560e+01
Temperature range, min.			443.16
Temperature range, max.			616.09
Pvap	1.33	kPa	443.16	Calculated Property
Pvap	2.94	kPa	462.37	Calculated Property
Pvap	5.99	kPa	481.59	Calculated Property
Pvap	11.42	kPa	500.80	Calculated Property
Pvap	20.54	kPa	520.02	Calculated Property
Pvap	35.13	kPa	539.23	Calculated Property
Pvap	57.47	kPa	558.45	Calculated Property
Pvap	90.44	kPa	577.66	Calculated Property
Pvap	137.48	kPa	596.88	Calculated Property
Pvap	202.65	kPa	616.09	Calculated Property
Pvap	[4.55e-07; 1696.44]	kPa	[268.00; 764.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			2.00765e+02
Coefficient B			-1.82686e+04
Coefficient C			-2.64665e+01
Coefficient D			1.07638e-05
Coefficient E			0.00000e+00
Temperature range, min.			268.00
Temperature range, max.			764.00
Pvap	4.55e-07	kPa	268.00	Calculated Property
Pvap	5.13e-04	kPa	323.11	Calculated Property
Pvap	0.05	kPa	378.22	Calculated Property
Pvap	0.94	kPa	433.33	Calculated Property
Pvap	7.93	kPa	488.44	Calculated Property
Pvap	38.33	kPa	543.56	Calculated Property
Pvap	129.25	kPa	598.67	Calculated Property
Pvap	345.97	kPa	653.78	Calculated Property
Pvap	800.39	kPa	708.89	Calculated Property
Pvap	1696.44	kPa	764.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, undecyl-.

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Hankinson and Thomson (1979), COSTALD parameters ChEDL chemicals 1.5.2, from Hankinson, R. W.; Thomson, G. H. A New Correlation for Saturated Densities of Liquids and Their Mixtures. AIChE J. 1979, 25, 653-663.
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl-benzenes
• Volumetric Properties of 1-Phenyldecane and 1-Phenylundecane at Pressures to 65 MPa and Temperature between 293.15 and 353.15 K
• Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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