Chemical Properties of «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, ethyl ester

InChI

InChI=1S/C12H12F3NO3/c1-2-19-9(17)5-6-16-12(18)7-3-4-8(13)11(15)10(7)14/h3-4H,2,5-6H2,1H3,(H,16,18)

InChI Key

GGRSNVJKBJMWCU-UHFFFAOYSA-N

Formula

C12H12F3NO3

SMILES

CCOC(=O)CCNC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

275.22

• 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).
• 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	0.7178		Relay (1.0) Calculated Property
ΔfG°	-724.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-1027.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.43	kJ/mol	Joback Calculated Property
ΔvapH°	86.51	kJ/mol	Relay (1.0) Calculated Property
IE	9.33	eV	Relay (1.0) Calculated Property
log10WS	-3.59		Relay (1.0) Calculated Property
logPoct/wat	1.787		Crippen Calculated Property
McVol	180.480	ml/mol	McGowan Calculated Property
Pc	2274.07	kPa	Joback Calculated Property
Inp	[1763.00; 1763.00]
Inp	1763.00		NIST
Inp	1763.00		NIST
Tboil	569.76	K	Relay (1.0) Calculated Property
Tc	775.51	K	Relay (1.0) Calculated Property
Tfus	335.75	K	Relay (1.0) Calculated Property
Vc	0.660	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[483.62; 541.70]	J/mol×K	[693.72; 885.41]
Cp,gas	483.62	J/mol×K	693.72	Joback Calculated Property
Cp,gas	494.95	J/mol×K	725.67	Joback Calculated Property
Cp,gas	505.61	J/mol×K	757.62	Joback Calculated Property
Cp,gas	515.61	J/mol×K	789.57	Joback Calculated Property
Cp,gas	524.95	J/mol×K	821.51	Joback Calculated Property
Cp,gas	533.65	J/mol×K	853.46	Joback Calculated Property
Cp,gas	541.70	J/mol×K	885.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, ethyl ester.

Sources

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

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