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

InChI

InChI=1S/C13H14F3NO3S/c1-20-13(19)9(5-6-21-2)17-12(18)7-3-4-8(14)11(16)10(7)15/h3-4,9H,5-6H2,1-2H3,(H,17,18)

InChI Key

XYKFYDOUYWEUTK-UHFFFAOYSA-N

Formula

C13H14F3NO3S

SMILES

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

Molecular Weight¹

321.31

• 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	0.6975		Relay (1.0) Calculated Property
ΔfG°	-685.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-981.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.63	kJ/mol	Joback Calculated Property
ΔvapH°	92.59	kJ/mol	Relay (1.0) Calculated Property
IE	8.74	eV	Relay (1.0) Calculated Property
log10WS	-3.71		Relay (1.0) Calculated Property
logPoct/wat	2.128		Crippen Calculated Property
McVol	210.920	ml/mol	McGowan Calculated Property
Pc	2127.56	kPa	Joback Calculated Property
Inp	[2014.00; 2014.00]
Inp	2014.00		NIST
Inp	2014.00		NIST
Tboil	602.66	K	Relay (1.0) Calculated Property
Tc	818.29	K	Relay (1.0) Calculated Property
Tfus	368.11	K	Relay (1.0) Calculated Property
Vc	0.723	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[587.47; 642.57]	J/mol×K	[784.94; 991.68]
Cp,gas	587.47	J/mol×K	784.94	Joback Calculated Property
Cp,gas	598.86	J/mol×K	819.40	Joback Calculated Property
Cp,gas	609.37	J/mol×K	853.85	Joback Calculated Property
Cp,gas	618.99	J/mol×K	888.31	Joback Calculated Property
Cp,gas	627.72	J/mol×K	922.77	Joback Calculated Property
Cp,gas	635.58	J/mol×K	957.22	Joback Calculated Property
Cp,gas	642.57	J/mol×K	991.68	Joback Calculated Property

Similar Compounds

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

Sources

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

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