Chemical Properties of Benzene, hexyl- (CAS 1077-16-3)

InChI

InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3

InChI Key

LTEQMZWBSYACLV-UHFFFAOYSA-N

Formula

C12H18

SMILES

CCCCCCc1ccccc1

Molecular Weight¹

162.27

CAS

1077-16-3

Other Names

• 1-PHENYLHEXYLBENZENE
• 1-phenylhexane
• hexane, 1-phenyl-
• hexylbenzene
• n-hexylbenzene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• C_sat : Molar heat capacity at saturation pressure (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.
• I_p : Polar retention indices.
• γ : Surface Tension (N/m).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.4800; 0.5290]
ω	0.5290		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.4800		KDB
ΔfG°	162.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-37.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.88	kJ/mol	Joback Calculated Property
ΔvapH°	[60.00; 60.20]	kJ/mol
ΔvapH°	60.20	kJ/mol	NIST
ΔvapH°	60.00	kJ/mol	NIST
IE	8.74	eV	Relay (1.0) Calculated Property
log10WS	[-5.21; -5.21]
log10WS	-5.21		Aq. Solubility Prediction
log10WS	-5.21		Estimated Solubility
logPoct/wat	3.809		Crippen Calculated Property
McVol	156.180	ml/mol	McGowan Calculated Property
Pc	[2380.00; 2554.40]	kPa
Pc	2554.40	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	2380.00	kPa	KDB
Inp	[213.10; 1277.00]
Inp	1255.00		NIST
Inp	1239.00		NIST
Inp	1260.00		NIST
Inp	1271.00		NIST
Inp	1244.00		NIST
Inp	1230.00		NIST
Inp	1264.00		NIST
Inp	1263.00		NIST
Inp	1244.00		NIST
Inp	1250.00		NIST
Inp	1256.00		NIST
Inp	1225.40		NIST
Inp	1228.80		NIST
Inp	1243.60		NIST
Inp	1249.70		NIST
Inp	1256.20		NIST
Inp	1225.40		NIST
Inp	1228.80		NIST
Inp	1228.00		NIST
Inp	1231.00		NIST
Inp	1259.00		NIST
Inp	1277.00		NIST
Inp	1273.00		NIST
Inp	1223.00		NIST
Inp	1231.20		NIST
Inp	1235.00		NIST
Inp	1239.70		NIST
Inp	1245.00		NIST
Inp	1245.00		NIST
Inp	1244.00		NIST
Inp	1252.75		NIST
Inp	1254.60		NIST
Inp	1258.40		NIST
Inp	1260.90		NIST
Inp	1233.00		NIST
Inp	1245.20		NIST
Inp	1247.20		NIST
Inp	1247.30		NIST
Inp	1254.60		NIST
Inp	1258.40		NIST
Inp	1260.90		NIST
Inp	1257.00		NIST
Inp	1254.00		NIST
Inp	1247.00		NIST
Inp	1241.23		NIST
Inp	1245.30		NIST
Inp	1248.08		NIST
Inp	1259.18		NIST
Inp	1263.43		NIST
Inp	1266.48		NIST
Inp	1244.00		NIST
Inp	1246.00		NIST
Inp	1244.00		NIST
Inp	1256.00		NIST
Inp	1220.00		NIST
Inp	1262.00		NIST
Inp	1254.00		NIST
Inp	1242.00		NIST
Inp	1267.20		NIST
Inp	1244.00		NIST
Inp	1228.00		NIST
Inp	Outlier 213.10		NIST
Inp	1255.00		NIST
Inp	1230.00		NIST
Inp	1256.00		NIST
Inp	1256.20		NIST
Inp	1259.00		NIST
Inp	1235.00		NIST
Inp	1228.00		NIST
Inp	1245.00		NIST
Inp	1254.60		NIST
Inp	1247.20		NIST
Inp	1257.00		NIST
Inp	1248.08		NIST
Ip	[1489.20; 1578.90]
Ip	1556.10		NIST
Ip	1561.80		NIST
Ip	1567.50		NIST
Ip	1573.20		NIST
Ip	1578.90		NIST
Ip	1489.20		NIST
Ip	1531.00		NIST
Ip	1529.00		NIST
Ip	1499.00		NIST
Ip	1515.00		NIST
Ip	1513.00		NIST
Ip	1513.00		NIST
Ip	1524.00		NIST
Ip	1537.00		NIST
Ip	1551.00		NIST
Ip	1500.00		NIST
Ip	1532.00		NIST
Ip	1531.00		NIST
Tboil	[481.00; 500.50]	K
Tboil	499.30	K	KDB
Tboil	499.30	K	NIST
Tboil	498.92 ± 0.20	K	NIST
Tboil	498.92 ± 0.50	K	NIST
Tboil	488.65 ± 1.50	K	NIST
Tboil	498.15 ± 1.50	K	NIST
Tboil	490.00 ± 10.00	K	NIST
Tboil	498.90 ± 0.50	K	NIST
Tboil	491.00 ± 12.00	K	NIST
Tboil	485.00 ± 6.00	K	NIST
Tboil	487.00 ± 20.00	K	NIST
Tboil	494.00 ± 3.00	K	NIST
Tboil	500.00 ± 4.00	K	NIST
Tboil	500.00 ± 4.00	K	NIST
Tboil	500.00 ± 5.00	K	NIST
Tboil	499.00 ± 6.00	K	NIST
Tboil	492.00 ± 5.00	K	NIST
Tboil	492.00 ± 5.00	K	NIST
Tboil	494.00 ± 6.00	K	NIST
Tboil	500.50 ± 1.00	K	NIST
Tboil	488.15 ± 2.00	K	NIST
Tboil	488.00 ± 5.00	K	NIST
Tboil	493.00 ± 5.00	K	NIST
Tboil	Outlier 481.00 ± 6.00	K	NIST
Tc	[695.40; 697.50]	K
Tc	695.40	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	697.50	K	KDB
Tfus	[206.40; 212.15]	K
Tfus	212.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	212.00	K	KDB
Tfus	209.70 ± 0.30	K	NIST
Tfus	209.70 ± 0.50	K	NIST
Tfus	206.40 ± 1.50	K	NIST
Vc	[0.583; 0.620]	m3/kmol
Vc	0.583	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.620	m3/kmol	KDB
Zc	0.2544410		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[248.00; 293.00]	J/mol×K	[293.00; 295.00]
Cp,liquid	293.00	J/mol×K	293.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	248.00	J/mol×K	293.00	NIST
Cp,liquid	292.00	J/mol×K	295.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	[323.10; 366.10]	J/mol×K	[332.20; 401.30]
Csat	323.10	J/mol×K	332.20	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	328.80	J/mol×K	342.10	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	334.10	J/mol×K	354.90	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	340.10	J/mol×K	361.80	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	347.90	J/mol×K	371.60	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	353.80	J/mol×K	381.50	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	359.10	J/mol×K	391.40	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	366.10	J/mol×K	401.30	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
ΔvapH	[43.09; 61.60]	kJ/mol	[368.50; 499.30]
ΔvapH	61.60	kJ/mol	368.50	NIST
ΔvapH	43.09	kJ/mol	499.30	KDB
ρl	[819.50; 889.10]	kg/m3	[253.15; 343.15]
ρl	889.10	kg/m3	253.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa
ρl	862.40	kg/m3	288.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa
ρl	857.69	kg/m3	293.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Selected Ternary Mixtures of n-Butylcyclohexane + a Linear Alkane (n-Hexadcane or n-Dodecane) + an Aromatic Compound (Toluene, n-Butylbenzene, or n-Hexylbenzene)
ρl	858.60	kg/m3	293.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa
ρl	851.00	kg/m3	303.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa
ρl	850.09	kg/m3	303.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Selected Ternary Mixtures of n-Butylcyclohexane + a Linear Alkane (n-Hexadcane or n-Dodecane) + an Aromatic Compound (Toluene, n-Butylbenzene, or n-Hexylbenzene)
ρl	842.49	kg/m3	313.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Selected Ternary Mixtures of n-Butylcyclohexane + a Linear Alkane (n-Hexadcane or n-Dodecane) + an Aromatic Compound (Toluene, n-Butylbenzene, or n-Hexylbenzene)
ρl	843.40	kg/m3	313.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa
ρl	834.87	kg/m3	323.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Selected Ternary Mixtures of n-Butylcyclohexane + a Linear Alkane (n-Hexadcane or n-Dodecane) + an Aromatic Compound (Toluene, n-Butylbenzene, or n-Hexylbenzene)
ρl	835.80	kg/m3	323.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa
ρl	827.48	kg/m3	333.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Selected Ternary Mixtures of n-Butylcyclohexane + a Linear Alkane (n-Hexadcane or n-Dodecane) + an Aromatic Compound (Toluene, n-Butylbenzene, or n-Hexylbenzene)
ρl	828.20	kg/m3	333.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa
ρl	819.50	kg/m3	343.15	Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Selected Ternary Mixtures of n-Butylcyclohexane + a Linear Alkane (n-Hexadcane or n-Dodecane) + an Aromatic Compound (Toluene, n-Butylbenzene, or n-Hexylbenzene)
γ	0.03	N/m	294.40	Densities and Viscosities at 293.15 373.15 K, Speeds of Sound and Bulk Moduli at 293.15 333.15 K, Surface Tensions, and Flash Points of Binary Mixtures of n-Hexadecane and Alkylbenzenes at 0.1 MPa

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[202.79; 519.90]	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			-4.19250e+01
Coefficient B			1.06492e+00
Coefficient C			-6.60200e-04
Coefficient D			1.57100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	202.79	J/mol×K	273.00	Calculated Property
Cp,gas	259.15	J/mol×K	353.78	Calculated Property
Cp,gas	309.06	J/mol×K	434.56	Calculated Property
Cp,gas	353.04	J/mol×K	515.33	Calculated Property
Cp,gas	391.56	J/mol×K	596.11	Calculated Property
Cp,gas	425.14	J/mol×K	676.89	Calculated Property
Cp,gas	454.27	J/mol×K	757.67	Calculated Property
Cp,gas	479.44	J/mol×K	838.44	Calculated Property
Cp,gas	501.15	J/mol×K	919.22	Calculated Property
Cp,gas	519.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0121994; 0.0002245]	Pa×s	[209.99; 487.51]	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			-1.14247e+01
Coefficient B			1.47378e+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.			209.99
Temperature range, max.			487.51
η	0.0121994	Pa×s	209.99	Calculated Property
η	0.0049666	Pa×s	240.83	Calculated Property
η	0.0024796	Pa×s	271.66	Calculated Property
η	0.0014263	Pa×s	302.50	Calculated Property
η	0.0009088	Pa×s	333.33	Calculated Property
η	0.0006250	Pa×s	364.17	Calculated Property
η	0.0004557	Pa×s	395.01	Calculated Property
η	0.0003478	Pa×s	425.84	Calculated Property
η	0.0002753	Pa×s	456.68	Calculated Property
η	0.0002245	Pa×s	487.51	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[367.43; 531.55]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47833e+01
Coefficient B			-4.48545e+03
Coefficient C			-5.79950e+01
Temperature range, min.			367.43
Temperature range, max.			531.55
Pvap	1.33	kPa	367.43	Calculated Property
Pvap	2.99	kPa	385.67	Calculated Property
Pvap	6.15	kPa	403.90	Calculated Property
Pvap	11.77	kPa	422.14	Calculated Property
Pvap	21.18	kPa	440.37	Calculated Property
Pvap	36.12	kPa	458.61	Calculated Property
Pvap	58.81	kPa	476.84	Calculated Property
Pvap	91.94	kPa	495.08	Calculated Property
Pvap	138.67	kPa	513.31	Calculated Property
Pvap	202.64	kPa	531.55	Calculated Property
Pvap	[5.66e-07; 2288.15]	kPa	[212.00; 698.00]	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			9.17344e+01
Coefficient B			-1.01347e+04
Coefficient C			-1.09214e+01
Coefficient D			4.18024e-06
Coefficient E			0.00000e+00
Temperature range, min.			212.00
Temperature range, max.			698.00
Pvap	5.66e-07	kPa	212.00	Calculated Property
Pvap	8.67e-04	kPa	266.00	Calculated Property
Pvap	0.08	kPa	320.00	Calculated Property
Pvap	1.68	kPa	374.00	Calculated Property
Pvap	14.11	kPa	428.00	Calculated Property
Pvap	67.17	kPa	482.00	Calculated Property
Pvap	220.44	kPa	536.00	Calculated Property
Pvap	562.30	kPa	590.00	Calculated Property
Pvap	1205.29	kPa	644.00	Calculated Property
Pvap	2288.15	kPa	698.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, hexyl-.

Mixtures

• 1H-Imidazole, 1-methyl- + Benzene, hexyl-
• Hexadecane + Benzene, hexyl-
• Decane + Benzene, hexyl- + Thiophene, tetrahydro-, 1,1-dioxide
• Dodecane + Benzene, hexyl- + Thiophene, tetrahydro-, 1,1-dioxide
• Benzene, hexyl- + Tetradecane + Thiophene, tetrahydro-, 1,1-dioxide
• Hexadecane + Benzene, hexyl- + BUTYLCYCLOHEXANE
• Dodecane + Benzene, hexyl- + BUTYLCYCLOHEXANE
• Octane + Benzene, hexyl- + Heptane
• Benzene, hexyl- + Heptane + Nonane
• Octane + Benzene, hexyl- + Nonane
• Heptane, 2,2,4,6,6-pentamethyl- + Benzene, hexyl-
• Benzene, hexyl- + Nonane, 2,2,4,4,6,8,8-heptamethyl-

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).
• 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
• Experimental liquid liquid equilibria of 1-methylimidazole with hydrocarbons and ethers
• Infinite dilution activity coefficients, specific retention volumes and solvation thermodynamics of hydrocarbons in C78H158 branched alkane solvent
• Densities and Viscosities at 293.15 373.15 K, Speeds of Sound and Bulk Moduli at 293.15 333.15 K, Surface Tensions, and Flash Points of Binary Mixtures of n-Hexadecane and Alkylbenzenes at 0.1 MPa
• Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Selected Ternary Mixtures of n-Butylcyclohexane + a Linear Alkane (n-Hexadcane or n-Dodecane) + an Aromatic Compound (Toluene, n-Butylbenzene, or n-Hexylbenzene)
• Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa
• Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
• Liquid-Liquid Equilibria of Alkane (C10-C14) + Hexylbenzene + Sulfolane
• Densities and Viscosities of Ternary Mixtures of Heptane, Octane, Nonane, and Hexyl Benzene from 293.15 K to 313.15 K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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