Chemical Properties of Benzene, hexadecyl- (CAS 1459-09-2)

InChI

InChI=1S/C22H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3

InChI Key

DEQLTFPCJRGSHW-UHFFFAOYSA-N

Formula

C22H38

SMILES

CCCCCCCCCCCCCCCCc1ccccc1

Molecular Weight¹

302.54

CAS

1459-09-2

Other Names

• 1-phenylhexadecane
• Phenyl hexadecane
• hexadecane, 1(or 16)-phenyl-
• hexadecane, 1-phenyl-
• hexadecylbenzene
• n-hexadecylbenzene

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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).
• I_np : Non-polar retention indices.
• I_p : 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9525		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfG°	246.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-247.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.78	kJ/mol	Joback Calculated Property
ΔvapH°	108.79	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-8.29		Relay (1.0) Calculated Property
logPoct/wat	7.710		Crippen Calculated Property
McVol	297.080	ml/mol	McGowan Calculated Property
Pc	1290.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[2282.00; 2306.70]
Inp	2282.00		NIST
Inp	2306.70		NIST
Inp	2292.10		NIST
Inp	2282.00		NIST
Ip	2514.70		NIST
Tboil	619.81	K	Relay (1.0) Calculated Property
Tc	808.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	[280.00; 313.55]	K
Tfus	300.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	298.00 ± 4.00	K	NIST
Tfus	280.00 ± 3.00	K	NIST
Tfus	280.20 ± 8.00	K	NIST
Tfus	300.00 ± 4.00	K	NIST
Tfus	313.55 ± 5.00	K	NIST
Tfus	295.15 ± 3.00	K	NIST
Tfus	300.00 ± 2.00	K	NIST
Tfus	300.00 ± 2.00	K	NIST
Vc	1.200	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Csat	[640.00; 721.10]	J/mol×K	[332.20; 401.30]
Csat	640.00	J/mol×K	332.20	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	651.30	J/mol×K	342.10	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	662.00	J/mol×K	354.90	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	671.90	J/mol×K	361.80	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	683.30	J/mol×K	371.60	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	695.30	J/mol×K	381.50	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	710.00	J/mol×K	391.40	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
Csat	721.10	J/mol×K	401.30	Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
ΔvapH	79.50	kJ/mol	596.50	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tfus(P)	[299.50; 320.90]	K	[100.00; 100700.00]
Tfus(P)	299.50	K	100.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
Tfus(P)	304.20	K	20000.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
Tfus(P)	308.60	K	40300.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
Tfus(P)	312.60	K	59900.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
Tfus(P)	316.80	K	80400.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
Tfus(P)	320.90	K	100700.00	Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[414.93; 1035.80]	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			-5.10150e+01
Coefficient B			2.01492e+00
Coefficient C			-1.20420e-03
Coefficient D			2.76100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	414.93	J/mol×K	273.00	Calculated Property
Cp,gas	523.33	J/mol×K	353.78	Calculated Property
Cp,gas	619.84	J/mol×K	434.56	Calculated Property
Cp,gas	705.33	J/mol×K	515.33	Calculated Property
Cp,gas	780.68	J/mol×K	596.11	Calculated Property
Cp,gas	846.75	J/mol×K	676.89	Calculated Property
Cp,gas	904.43	J/mol×K	757.67	Calculated Property
Cp,gas	954.58	J/mol×K	838.44	Calculated Property
Cp,gas	998.08	J/mol×K	919.22	Calculated Property
Cp,gas	1035.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0096477; 0.0001992]	Pa×s	[296.34; 565.60]	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			-1.27918e+01
Coefficient B			2.41538e+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.			296.34
Temperature range, max.			565.60
η	0.0096477	Pa×s	296.34	Calculated Property
η	0.0045690	Pa×s	326.26	Calculated Property
η	0.0024533	Pa×s	356.17	Calculated Property
η	0.0014506	Pa×s	386.09	Calculated Property
η	0.0009250	Pa×s	416.01	Calculated Property
η	0.0006266	Pa×s	445.93	Calculated Property
η	0.0004457	Pa×s	475.85	Calculated Property
η	0.0003301	Pa×s	505.76	Calculated Property
η	0.0002528	Pa×s	535.68	Calculated Property
η	0.0001992	Pa×s	565.60	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[500.44; 687.28]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.60085e+01
Coefficient B			-6.25440e+03
Coefficient C			-1.02598e+02
Temperature range, min.			500.44
Temperature range, max.			687.28
Pvap	1.33	kPa	500.44	Calculated Property
Pvap	2.91	kPa	521.20	Calculated Property
Pvap	5.89	kPa	541.96	Calculated Property
Pvap	11.20	kPa	562.72	Calculated Property
Pvap	20.13	kPa	583.48	Calculated Property
Pvap	34.49	kPa	604.24	Calculated Property
Pvap	56.61	kPa	625.00	Calculated Property
Pvap	89.45	kPa	645.76	Calculated Property
Pvap	136.68	kPa	666.52	Calculated Property
Pvap	202.64	kPa	687.28	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, hexadecyl-.

Mixtures

• Ethane, fluoro- + Benzene, hexadecyl-

Sources

• 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
• Crippen Method
• Saturated Heat Capacities of Some Linear and Branched Alkylbenzenes between (332 and 401) K
• Solubility and Miscibility for the Mixture of (Ethyl Fluoride + Alkylbenzene Oil)
• Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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