Chemical Properties of Eicosyl trifluoroacetate

InChI

InChI=1S/C22H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21(26)22(23,24)25/h2-20H2,1H3

InChI Key

JELHWUPDJFSSDO-UHFFFAOYSA-N

Formula

C22H41F3O2

SMILES

CCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F

Molecular Weight¹

394.56

Other Names

• Eicosyl 2,2,2-trifluoroacetate
• 1-Eicosanol, trifluoroacetate

• 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.
• 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	1.0202		Relay (1.0) Calculated Property
ΔfH°gas	-1387.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.93	kJ/mol	Joback Calculated Property
ΔvapH°	108.87	kJ/mol	Relay (1.0) Calculated Property
IE	10.56	eV	Relay (1.0) Calculated Property
log10WS	-7.87		Relay (1.0) Calculated Property
logPoct/wat	8.134		Crippen Calculated Property
McVol	333.590	ml/mol	McGowan Calculated Property
Pc	844.56	kPa	Joback Calculated Property
Inp	[2201.00; 2201.00]
Inp	2201.00		NIST
Inp	2201.00		NIST
Tboil	594.28	K	Relay (1.0) Calculated Property
Tc	730.16	K	Relay (1.0) Calculated Property
Tfus	299.89	K	Relay (1.0) Calculated Property
Vc	1.292	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	[511.66; 1185.12]	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			2.09900e+00
Coefficient B			2.20022e+00
Coefficient C			-1.29940e-03
Coefficient D			2.82200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	511.66	J/mol×K	273.00	Calculated Property
Cp,gas	630.35	J/mol×K	353.78	Calculated Property
Cp,gas	736.00	J/mol×K	434.56	Calculated Property
Cp,gas	829.49	J/mol×K	515.33	Calculated Property
Cp,gas	911.71	J/mol×K	596.11	Calculated Property
Cp,gas	983.57	J/mol×K	676.89	Calculated Property
Cp,gas	1045.94	J/mol×K	757.67	Calculated Property
Cp,gas	1099.73	J/mol×K	838.44	Calculated Property
Cp,gas	1145.83	J/mol×K	919.22	Calculated Property
Cp,gas	1185.12	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Eicosyl trifluoroacetate.

Sources

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

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