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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[488.52; 1162.44]	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			8.29900e+00
Coefficient B			2.03904e+00
Coefficient C			-1.07840e-03
Coefficient D			1.93500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	488.52	J/mol×K	273.00	Calculated Property
Cp,gas	603.26	J/mol×K	353.78	Calculated Property
Cp,gas	706.61	J/mol×K	434.56	Calculated Property
Cp,gas	799.18	J/mol×K	515.33	Calculated Property
Cp,gas	881.57	J/mol×K	596.11	Calculated Property
Cp,gas	954.41	J/mol×K	676.89	Calculated Property
Cp,gas	1018.31	J/mol×K	757.67	Calculated Property
Cp,gas	1073.87	J/mol×K	838.44	Calculated Property
Cp,gas	1121.71	J/mol×K	919.22	Calculated Property
Cp,gas	1162.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019055; 0.0000897]	Pa×s	[380.03; 654.11]	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			-1.35563e+01
Coefficient B			2.77168e+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.			380.03
Temperature range, max.			654.11
η	0.0019055	Pa×s	380.03	Calculated Property
η	0.0011093	Pa×s	410.48	Calculated Property
η	0.0006958	Pa×s	440.94	Calculated Property
η	0.0004636	Pa×s	471.39	Calculated Property
η	0.0003245	Pa×s	501.84	Calculated Property
η	0.0002366	Pa×s	532.29	Calculated Property
η	0.0001785	Pa×s	562.75	Calculated Property
η	0.0001386	Pa×s	593.20	Calculated Property
η	0.0001103	Pa×s	623.65	Calculated Property
η	0.0000897	Pa×s	654.11	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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.