Chemical Properties of ETHYL 4,4,4-TRIFLUOROACETOACETATE

InChI

InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3

InChI Key

OCJKUQIPRNZDTK-UHFFFAOYSA-N

Formula

C6H7F3O3

SMILES

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

Molecular Weight¹

184.11

Other Names

• 4,4,4-Trifluoro-3-oxobutanoic acid ethyl ester
• 4,4,4-Trifluoroacetoacetic acid ethyl ester
• Acetoacetic acid, 4,4,4-trifluoro-, ethyl ester
• Acetoacetic acid, 4-trifluoro-, ethyl ester
• Ethyl (trifluoroacetyl)acetate
• Ethyl 4,4,4-trifluoro-3-oxobutanoate
• Ethyl 4,4,4-trifluoro-3-oxobutyrate
• Ethyl trifluoroacetoacetate
• Ethyl «gamma»,«gamma»,«gamma»-trifluoroacetoacetate
• Ethyl «omega»,«omega»,«omega»-trifluoroacetoacetate
• NSC 42739

• ω : Acentric Factor.
• 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).
• 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).
• 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	0.4030		Relay (1.0) Calculated Property
ΔfG°	-1021.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-1216.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.09	kJ/mol	Joback Calculated Property
ΔvapH°	45.88	kJ/mol	Relay (1.0) Calculated Property
IE	10.33	eV	Relay (1.0) Calculated Property
log10WS	-0.91		Relay (1.0) Calculated Property
logPoct/wat	1.071		Crippen Calculated Property
McVol	109.720	ml/mol	McGowan Calculated Property
Pc	2947.28	kPa	Joback Calculated Property
Tboil	[402.50; 402.70]	K
Tboil	402.70	K	NIST
Tboil	402.50 ± 0.50	K	NIST
Tc	541.73	K	Relay (1.0) Calculated Property
Tfus	233.15	K	Relay (1.0) Calculated Property
Vc	0.391	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[173.16; 348.68]	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			2.40020e+01
Coefficient B			6.52220e-01
Coefficient C			-4.10300e-04
Coefficient D			8.27600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	173.16	J/mol×K	273.00	Calculated Property
Cp,gas	207.05	J/mol×K	353.78	Calculated Property
Cp,gas	236.74	J/mol×K	434.56	Calculated Property
Cp,gas	262.48	J/mol×K	515.33	Calculated Property
Cp,gas	284.53	J/mol×K	596.11	Calculated Property
Cp,gas	303.16	J/mol×K	676.89	Calculated Property
Cp,gas	318.63	J/mol×K	757.67	Calculated Property
Cp,gas	331.20	J/mol×K	838.44	Calculated Property
Cp,gas	341.13	J/mol×K	919.22	Calculated Property
Cp,gas	348.68	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to ETHYL 4,4,4-TRIFLUOROACETOACETATE.

Sources

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

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