Chemical Properties of Hexanoic acid, tetradecyl ester (CAS 71801-23-5)

InChI

InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22-20(21)18-16-6-4-2/h3-19H2,1-2H3

InChI Key

SMMNCBBCUVMKHP-UHFFFAOYSA-N

Formula

C20H40O2

SMILES

CCCCCCCCCCCCCCOC(=O)CCCCC

Molecular Weight¹

312.53

CAS

71801-23-5

Other Names

• Tetradecyl 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	0.9759		Relay (1.0) Calculated Property
ΔfH°gas	-772.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.92	kJ/mol	Joback Calculated Property
ΔvapH°	98.92	kJ/mol	Relay (1.0) Calculated Property
IE	9.66	eV	Relay (1.0) Calculated Property
log10WS	-6.80		Relay (1.0) Calculated Property
logPoct/wat	6.811		Crippen Calculated Property
McVol	300.100	ml/mol	McGowan Calculated Property
Pc	1018.78	kPa	Joback Calculated Property
Inp	[2166.00; 2166.00]
Inp	2166.00		NIST
Inp	2166.00		NIST
Tboil	592.50	K	Relay (1.0) Calculated Property
Tc	777.73	K	Relay (1.0) Calculated Property
Tfus	285.00	K	Relay (1.0) Calculated Property
Vc	1.184	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	[446.09; 1059.26]	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			1.01170e+01
Coefficient B			1.84904e+00
Coefficient C			-9.69600e-04
Coefficient D			1.69700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	446.09	J/mol×K	273.00	Calculated Property
Cp,gas	550.43	J/mol×K	353.78	Calculated Property
Cp,gas	644.46	J/mol×K	434.56	Calculated Property
Cp,gas	728.72	J/mol×K	515.33	Calculated Property
Cp,gas	803.75	J/mol×K	596.11	Calculated Property
Cp,gas	870.09	J/mol×K	676.89	Calculated Property
Cp,gas	928.28	J/mol×K	757.67	Calculated Property
Cp,gas	978.84	J/mol×K	838.44	Calculated Property
Cp,gas	1022.32	J/mol×K	919.22	Calculated Property
Cp,gas	1059.26	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024348; 0.0001153]	Pa×s	[357.49; 618.57]	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			-1.32443e+01
Coefficient B			2.58336e+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.			357.49
Temperature range, max.			618.57
η	0.0024348	Pa×s	357.49	Calculated Property
η	0.0014155	Pa×s	386.50	Calculated Property
η	0.0008877	Pa×s	415.51	Calculated Property
η	0.0005916	Pa×s	444.52	Calculated Property
η	0.0004144	Pa×s	473.53	Calculated Property
η	0.0003024	Pa×s	502.54	Calculated Property
η	0.0002285	Pa×s	531.54	Calculated Property
η	0.0001777	Pa×s	560.55	Calculated Property
η	0.0001416	Pa×s	589.56	Calculated Property
η	0.0001153	Pa×s	618.57	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, tetradecyl ester.

Sources

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

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