Chemical Properties of Acetic acid, trifluoro-, ethyl ester (CAS 383-63-1)

InChI

InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

InChI Key

STSCVKRWJPWALQ-UHFFFAOYSA-N

Formula

C4H5F3O2

SMILES

CCOC(=O)C(F)(F)F

Molecular Weight¹

142.08

CAS

383-63-1

Other Names

• CF3COOC2H5
• Ethyl ester of Trifluoroacetic acid
• Ethyl trifluoroethanoate
• Trifluoroacetic acid, ethyl ester
• acetic acid, 2,2,2-trifluoro-, ethyl ester
• ethyl 2,2,2-trifluoroacetate
• ethyl perfluoroacetate
• ethyl trifluoroacetate
• trifluoroacetic acid ethyl ester

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• 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	0.3054		Relay (1.0) Calculated Property
PAff	758.80	kJ/mol	NIST
BasG	727.90	kJ/mol	NIST
ΔfG°	-909.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-1027.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.31	kJ/mol	Joback Calculated Property
ΔvapH°	34.12	kJ/mol	Relay (1.0) Calculated Property
IE	[11.00; 11.60]	eV
IE	11.00	eV	NIST
IE	11.60	eV	NIST
log10WS	-0.27		Relay (1.0) Calculated Property
logPoct/wat	1.112		Crippen Calculated Property
McVol	79.970	ml/mol	McGowan Calculated Property
Pc	3407.89	kPa	Joback Calculated Property
Inp	[473.80; 474.00]
Inp	474.00		NIST
Inp	473.80		NIST
Tboil	[334.00; 335.65]	K
Tboil	335.65	K	Isobaric vapor-liquid equilibrium of trifluoroacetic acid + water, trifluoroacetic acid + ethyl trifluoroacetate and ethyl trifluoroacetate + ethanol binary mixtures
Tboil	334.00 ± 1.00	K	NIST
Tboil	334.20	K	NIST
Tc	455.85	K	Relay (1.0) Calculated Property
Tfus	203.74	K	Relay (1.0) Calculated Property
Vc	0.303	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[129.81; 256.48]	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			1.84610e+01
Coefficient B			4.90220e-01
Coefficient C			-3.20200e-04
Coefficient D			6.80000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	129.81	J/mol×K	273.00	Calculated Property
Cp,gas	154.83	J/mol×K	353.78	Calculated Property
Cp,gas	176.60	J/mol×K	434.56	Calculated Property
Cp,gas	195.36	J/mol×K	515.33	Calculated Property
Cp,gas	211.31	J/mol×K	596.11	Calculated Property
Cp,gas	224.67	J/mol×K	676.89	Calculated Property
Cp,gas	235.65	J/mol×K	757.67	Calculated Property
Cp,gas	244.47	J/mol×K	838.44	Calculated Property
Cp,gas	251.34	J/mol×K	919.22	Calculated Property
Cp,gas	256.48	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[247.99; 353.82]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.70839e+01
Coefficient B			-4.16538e+03
Coefficient C			0.00000e+00
Temperature range, min.			247.99
Temperature range, max.			353.82
Pvap	1.33	kPa	247.99	Calculated Property
Pvap	2.85	kPa	259.75	Calculated Property
Pvap	5.71	kPa	271.51	Calculated Property
Pvap	10.80	kPa	283.27	Calculated Property
Pvap	19.40	kPa	295.03	Calculated Property
Pvap	33.33	kPa	306.78	Calculated Property
Pvap	55.01	kPa	318.54	Calculated Property
Pvap	87.63	kPa	330.30	Calculated Property
Pvap	135.18	kPa	342.06	Calculated Property
Pvap	202.62	kPa	353.82	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, trifluoro-, ethyl ester.

Mixtures

• Ethanol + Acetic acid, trifluoro-, ethyl ester
• Acetic acid, trifluoro-, ethyl ester + Trifluoroacetic acid

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Isobaric vapor-liquid equilibrium of trifluoroacetic acid + water, trifluoroacetic acid + ethyl trifluoroacetate and ethyl trifluoroacetate + ethanol binary mixtures
• Density, viscosity, and saturated vapor pressure of ethyl trifluoroacetate
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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