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

InChI

InChI=1S/C11H11F2NO3/c1-6(11(16)17-2)14-10(15)9-7(12)4-3-5-8(9)13/h3-6H,1-2H3,(H,14,15)

InChI Key

SGUFQMWTZUKVFS-UHFFFAOYSA-N

Formula

C11H11F2NO3

SMILES

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

Molecular Weight¹

243.21

• 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	0.6006		Relay (1.0) Calculated Property
ΔfG°	-530.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-825.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.63	kJ/mol	Joback Calculated Property
ΔvapH°	77.96	kJ/mol	Relay (1.0) Calculated Property
IE	9.03	eV	Relay (1.0) Calculated Property
log10WS	-2.98		Relay (1.0) Calculated Property
logPoct/wat	1.256		Crippen Calculated Property
McVol	164.620	ml/mol	McGowan Calculated Property
Pc	2676.31	kPa	Joback Calculated Property
Inp	[1612.00; 1612.00]
Inp	1612.00		NIST
Inp	1612.00		NIST
Tboil	541.44	K	Relay (1.0) Calculated Property
Tc	775.01	K	Relay (1.0) Calculated Property
Tfus	373.38	K	Relay (1.0) Calculated Property
Vc	0.594	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[426.86; 485.68]	J/mol×K	[666.15; 869.90]
Cp,gas	426.86	J/mol×K	666.15	Joback Calculated Property
Cp,gas	438.45	J/mol×K	700.11	Joback Calculated Property
Cp,gas	449.31	J/mol×K	734.07	Joback Calculated Property
Cp,gas	459.45	J/mol×K	768.03	Joback Calculated Property
Cp,gas	468.89	J/mol×K	801.99	Joback Calculated Property
Cp,gas	477.63	J/mol×K	835.94	Joback Calculated Property
Cp,gas	485.68	J/mol×K	869.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Alanine, 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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