Chemical Properties of l-Alanine, N-(2,3,4-trifluorobenzoyl)-, methyl ester

InChI

InChI=1S/C11H10F3NO3/c1-5(11(17)18-2)15-10(16)6-3-4-7(12)9(14)8(6)13/h3-5H,1-2H3,(H,15,16)

InChI Key

KFBYUEGNZKBZGI-UHFFFAOYSA-N

Formula

C11H10F3NO3

SMILES

COC(=O)C(C)NC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

261.20

• 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).
• 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
ΔfG°	-735.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-965.77	kJ/mol	Joback Calculated Property
ΔfusH°	32.32	kJ/mol	Joback Calculated Property
ΔvapH°	63.84	kJ/mol	Joback Calculated Property
log10WS	-3.04		Crippen Calculated Property
logPoct/wat	1.395		Crippen Calculated Property
McVol	166.390	ml/mol	McGowan Calculated Property
Pc	2517.59	kPa	Joback Calculated Property
Inp	[1548.00; 1548.00]
Inp	1548.00		NIST
Inp	1548.00		NIST
Tboil	670.40	K	Joback Calculated Property
Tc	866.99	K	Joback Calculated Property
Tfus	439.23	K	Joback Calculated Property
Vc	0.656	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[433.70; 489.53]	J/mol×K	[670.40; 866.99]
Cp,gas	433.70	J/mol×K	670.40	Joback Calculated Property
Cp,gas	444.63	J/mol×K	703.16	Joback Calculated Property
Cp,gas	454.91	J/mol×K	735.93	Joback Calculated Property
Cp,gas	464.53	J/mol×K	768.69	Joback Calculated Property
Cp,gas	473.50	J/mol×K	801.46	Joback Calculated Property
Cp,gas	481.84	J/mol×K	834.22	Joback Calculated Property
Cp,gas	489.53	J/mol×K	866.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Alanine, N-(2,3,4-trifluorobenzoyl)-, methyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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