Chemical Properties of Hexadecyl p-toluate (CAS 959083-37-5)

InChI

InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-24(25)23-19-17-22(2)18-20-23/h17-20H,3-16,21H2,1-2H3

InChI Key

HOZUXBBJIHXFNR-UHFFFAOYSA-N

Formula

C24H40O2

SMILES

CCCCCCCCCCCCCCCCOC(=O)c1ccc(C)cc1

Molecular Weight¹

360.57

CAS

959083-37-5

Other Names

• Benzoic Acid, 4-methyl, hexadecyl ester
• p-Toluylic acid, hexadecyl ester

• 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).
• 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	1.0797		Relay (1.0) Calculated Property
ΔfH°gas	-633.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.94	kJ/mol	Joback Calculated Property
ΔvapH°	119.49	kJ/mol	Relay (1.0) Calculated Property
IE	8.99	eV	Relay (1.0) Calculated Property
log10WS	-7.83		Relay (1.0) Calculated Property
logPoct/wat	7.633		Crippen Calculated Property
McVol	332.700	ml/mol	McGowan Calculated Property
Pc	975.95	kPa	Joback Calculated Property
Inp	[2730.20; 2730.20]
Inp	2730.20		NIST
Inp	2730.20		NIST
Tboil	655.40	K	Relay (1.0) Calculated Property
Tc	852.77	K	Relay (1.0) Calculated Property
Tfus	307.42	K	Relay (1.0) Calculated Property
Vc	1.276	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[476.24; 1144.06]	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			-1.31250e+01
Coefficient B			2.09064e+00
Coefficient C			-1.15136e-03
Coefficient D			2.17900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	476.24	J/mol×K	273.00	Calculated Property
Cp,gas	592.04	J/mol×K	353.78	Calculated Property
Cp,gas	695.83	J/mol×K	434.56	Calculated Property
Cp,gas	788.31	J/mol×K	515.33	Calculated Property
Cp,gas	870.15	J/mol×K	596.11	Calculated Property
Cp,gas	942.06	J/mol×K	676.89	Calculated Property
Cp,gas	1004.71	J/mol×K	757.67	Calculated Property
Cp,gas	1058.80	J/mol×K	838.44	Calculated Property
Cp,gas	1105.02	J/mol×K	919.22	Calculated Property
Cp,gas	1144.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008908; 0.0000669]	Pa×s	[441.51; 722.00]	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			-1.36873e+01
Coefficient B			2.94216e+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.			441.51
Temperature range, max.			722.00
η	0.0008908	Pa×s	441.51	Calculated Property
η	0.0005740	Pa×s	472.68	Calculated Property
η	0.0003906	Pa×s	503.84	Calculated Property
η	0.0002780	Pa×s	535.01	Calculated Property
η	0.0002054	Pa×s	566.17	Calculated Property
η	0.0001566	Pa×s	597.34	Calculated Property
η	0.0001227	Pa×s	628.50	Calculated Property
η	0.0000983	Pa×s	659.67	Calculated Property
η	0.0000804	Pa×s	690.83	Calculated Property
η	0.0000669	Pa×s	722.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexadecyl p-toluate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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