Chemical Properties of Trifluoroacetoxy hexadecane (CAS 6222-03-3)

InChI

InChI=1S/C18H33F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17(22)18(19,20)21/h2-16H2,1H3

InChI Key

WAGHSYZLKZJUQC-UHFFFAOYSA-N

Formula

C18H33F3O2

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(F)(F)F

Molecular Weight¹

338.45

CAS

6222-03-3

Other Names

• Hexadecyl trifluoroacetate
• Hexadecyl 2,2,2-trifluoroacetate
• 1-Hexadecanol, trifluoroacetate
• Acetic acid, trifluoro-, hexadecyl ester
• 1-Trifluoroacetoxyhexadecane
• Trifluoroacetic acid, hexadecyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• I_p : 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	0.8797		Relay (1.0) Calculated Property
ΔfH°gas	-1307.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.57	kJ/mol	Joback Calculated Property
ΔvapH°	91.63	kJ/mol	Relay (1.0) Calculated Property
IE	10.47	eV	Relay (1.0) Calculated Property
log10WS	-6.64		Relay (1.0) Calculated Property
logPoct/wat	6.573		Crippen Calculated Property
McVol	277.230	ml/mol	McGowan Calculated Property
Pc	1070.06	kPa	Joback Calculated Property
Inp	[1805.00; 1816.40]
Inp	1816.40		NIST
Inp	1805.00		NIST
Inp	1813.00		NIST
Inp	1813.40		NIST
Inp	1813.40		NIST
Ip	1929.00		NIST
Tboil	553.94	K	Relay (1.0) Calculated Property
Tc	685.99	K	Relay (1.0) Calculated Property
Tfus	283.12	K	Relay (1.0) Calculated Property
Vc	1.071	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	[426.80; 978.75]	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			5.73500e+00
Coefficient B			1.82022e+00
Coefficient C			-1.08180e-03
Coefficient D			2.34600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	426.80	J/mol×K	273.00	Calculated Property
Cp,gas	524.68	J/mol×K	353.78	Calculated Property
Cp,gas	611.69	J/mol×K	434.56	Calculated Property
Cp,gas	688.57	J/mol×K	515.33	Calculated Property
Cp,gas	756.07	J/mol×K	596.11	Calculated Property
Cp,gas	814.92	J/mol×K	676.89	Calculated Property
Cp,gas	865.88	J/mol×K	757.67	Calculated Property
Cp,gas	909.67	J/mol×K	838.44	Calculated Property
Cp,gas	947.05	J/mol×K	919.22	Calculated Property
Cp,gas	978.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Trifluoroacetoxy hexadecane.

Sources

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

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