Chemical Properties of Hexadecanoic acid, hexadecyl ester (CAS 540-10-3)

InChI

InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

InChI Key

PXDJXZJSCPSGGI-UHFFFAOYSA-N

Formula

C32H64O2

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

Molecular Weight¹

480.85

CAS

540-10-3

Other Names

• Cetin
• Crodamol CP
• Cutina CP
• Hexadecyl ester of hexadecanoic acid
• Hexadecyl palmitate
• Kessco 653
• Palmitic acid, cetyl ester
• Palmitic acid, hexadecyl ester
• Precifac ATO
• Radia 7500
• Rewowax CG
• Schercemol CP
• Standamul 1616
• Starfol CP
• Waxenol 815
• cetyl palmitate
• hexadecanoic acid, 1-hexadecyl ester
• hexadecyl hexadecanoate
• n-Hexadecyl hexadecanoate
• palmitic acid, palmityl ester
• palmityl palmitate

• 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	1.3962		Relay (1.0) Calculated Property
ΔfH°gas	-1019.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	83.01	kJ/mol	Joback Calculated Property
ΔvapH°	150.43	kJ/mol	Relay (1.0) Calculated Property
IE	10.05	eV	Relay (1.0) Calculated Property
log10WS	-10.27		Relay (1.0) Calculated Property
logPoct/wat	11.492		Crippen Calculated Property
McVol	469.180	ml/mol	McGowan Calculated Property
Pc	544.63	kPa	Joback Calculated Property
Inp	3347.13		NIST
Tboil	669.74	K	Relay (1.0) Calculated Property
Tc	856.86	K	Relay (1.0) Calculated Property
Tfus	[314.42; 327.15]	K
Tfus	314.42	K	Thermal analysis and quantitative characterization of compatibility between diflunisal and lipid excipients as raw materials for development of solid lipid nanoparticles
Tfus	327.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	1.849	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	[700.66; 1678.35]	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			-7.91000e-01
Coefficient B			2.98904e+00
Coefficient C			-1.62240e-03
Coefficient D			3.12500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	700.66	J/mol×K	273.00	Calculated Property
Cp,gas	867.44	J/mol×K	353.78	Calculated Property
Cp,gas	1017.39	J/mol×K	434.56	Calculated Property
Cp,gas	1151.47	J/mol×K	515.33	Calculated Property
Cp,gas	1270.69	J/mol×K	596.11	Calculated Property
Cp,gas	1376.03	J/mol×K	676.89	Calculated Property
Cp,gas	1468.47	J/mol×K	757.67	Calculated Property
Cp,gas	1549.02	J/mol×K	838.44	Calculated Property
Cp,gas	1618.65	J/mol×K	919.22	Calculated Property
Cp,gas	1678.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0266274; 0.0000179]	Pa×s	[320.78; 869.85]	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			-1.52014e+01
Coefficient B			3.71328e+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.			320.78
Temperature range, max.			869.85
η	0.0266274	Pa×s	320.78	Calculated Property
η	0.0041881	Pa×s	381.79	Calculated Property
η	0.0010966	Pa×s	442.80	Calculated Property
η	0.0003972	Pa×s	503.81	Calculated Property
η	0.0001792	Pa×s	564.82	Calculated Property
η	0.0000944	Pa×s	625.82	Calculated Property
η	0.0000557	Pa×s	686.83	Calculated Property
η	0.0000359	Pa×s	747.84	Calculated Property
η	0.0000247	Pa×s	808.85	Calculated Property
η	0.0000179	Pa×s	869.85	Calculated Property

Similar Compounds

Find more compounds similar to Hexadecanoic acid, hexadecyl ester.

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).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Thermal analysis and quantitative characterization of compatibility between diflunisal and lipid excipients as raw materials for development of solid lipid nanoparticles
• Joback Method
• McGowan Method
• NIST Webbook

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