Chemical Properties of Hexanoic acid, hexadecyl ester (CAS 14331-11-4)

InChI

InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-24-22(23)20-18-6-4-2/h3-21H2,1-2H3

InChI Key

SDPBXXCJVDQPIQ-UHFFFAOYSA-N

Formula

C22H44O2

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCC

Molecular Weight¹

340.58

CAS

14331-11-4

Other Names

• Hexadecyl caproate

• 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	1.0460		Relay (1.0) Calculated Property
ΔfH°gas	-813.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.10	kJ/mol	Joback Calculated Property
ΔvapH°	107.52	kJ/mol	Relay (1.0) Calculated Property
IE	9.72	eV	Relay (1.0) Calculated Property
log10WS	-7.45		Relay (1.0) Calculated Property
logPoct/wat	7.591		Crippen Calculated Property
McVol	328.280	ml/mol	McGowan Calculated Property
Pc	904.52	kPa	Joback Calculated Property
Inp	[2366.00; 2366.00]
Inp	2366.00		NIST
Inp	2366.00		NIST
Tboil	605.93	K	Relay (1.0) Calculated Property
Tc	792.85	K	Relay (1.0) Calculated Property
Tfus	294.44	K	Relay (1.0) Calculated Property
Vc	1.296	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1020.89; 1129.90]	J/mol×K	[761.18; 934.44]
Cp,gas	1020.89	J/mol×K	761.18	Joback Calculated Property
Cp,gas	1041.55	J/mol×K	790.06	Joback Calculated Property
Cp,gas	1061.18	J/mol×K	818.93	Joback Calculated Property
Cp,gas	1079.80	J/mol×K	847.81	Joback Calculated Property
Cp,gas	1097.44	J/mol×K	876.68	Joback Calculated Property
Cp,gas	1114.13	J/mol×K	905.56	Joback Calculated Property
Cp,gas	1129.90	J/mol×K	934.44	Joback Calculated Property
η	[0.0000494; 0.0019055]	Pa×s	[380.03; 761.18]
η	0.0019055	Pa×s	380.03	Joback Calculated Property
η	0.0006705	Pa×s	443.56	Joback Calculated Property
η	0.0003065	Pa×s	507.08	Joback Calculated Property
η	0.0001668	Pa×s	570.61	Joback Calculated Property
η	0.0001025	Pa×s	634.13	Joback Calculated Property
η	0.0000689	Pa×s	697.65	Joback Calculated Property
η	0.0000494	Pa×s	761.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, hexadecyl ester.

Sources

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

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