Chemical Properties of l-Methionine, N-(2,6-difluorobenzoyl)-, methyl ester

InChI

InChI=1S/C13H15F2NO3S/c1-19-13(18)10(6-7-20-2)16-12(17)11-8(14)4-3-5-9(11)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)

InChI Key

MGRUJXGGOSXHMQ-UHFFFAOYSA-N

Formula

C13H15F2NO3S

SMILES

COC(=O)C(CCSC)NC(=O)c1c(F)cccc1F

Molecular Weight¹

303.32

• 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	0.6763		Relay (1.0) Calculated Property
ΔfG°	-480.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-814.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.94	kJ/mol	Joback Calculated Property
ΔvapH°	90.90	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-3.36		Relay (1.0) Calculated Property
logPoct/wat	1.989		Crippen Calculated Property
McVol	209.150	ml/mol	McGowan Calculated Property
Pc	2250.40	kPa	Joback Calculated Property
Inp	[2098.00; 2098.00]
Inp	2098.00		NIST
Inp	2098.00		NIST
Tboil	604.67	K	Relay (1.0) Calculated Property
Tc	837.27	K	Relay (1.0) Calculated Property
Tfus	371.19	K	Relay (1.0) Calculated Property
Vc	0.715	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[581.17; 638.87]	J/mol×K	[780.69; 993.55]
Cp,gas	581.17	J/mol×K	780.69	Joback Calculated Property
Cp,gas	593.14	J/mol×K	816.17	Joback Calculated Property
Cp,gas	604.15	J/mol×K	851.64	Joback Calculated Property
Cp,gas	614.21	J/mol×K	887.12	Joback Calculated Property
Cp,gas	623.35	J/mol×K	922.60	Joback Calculated Property
Cp,gas	631.57	J/mol×K	958.07	Joback Calculated Property
Cp,gas	638.87	J/mol×K	993.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Methionine, N-(2,6-difluorobenzoyl)-, methyl ester.

Sources

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

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