Chemical Properties of l-Alanine, N-(3-fluorobenzoyl)-, methyl ester

InChI

InChI=1S/C11H12FNO3/c1-7(11(15)16-2)13-10(14)8-4-3-5-9(12)6-8/h3-7H,1-2H3,(H,13,14)

InChI Key

PDVYKTYSCACORC-UHFFFAOYSA-N

Formula

C11H12FNO3

SMILES

COC(=O)C(C)NC(=O)c1cccc(F)c1

Molecular Weight¹

225.22

• 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	0.5807		Relay (1.0) Calculated Property
ΔfG°	-326.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-676.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.94	kJ/mol	Joback Calculated Property
ΔvapH°	81.97	kJ/mol	Relay (1.0) Calculated Property
IE	8.94	eV	Relay (1.0) Calculated Property
log10WS	-2.44		Relay (1.0) Calculated Property
logPoct/wat	1.117		Crippen Calculated Property
McVol	162.850	ml/mol	McGowan Calculated Property
Pc	2850.52	kPa	Joback Calculated Property
Inp	[1616.00; 1616.00]
Inp	1616.00		NIST
Inp	1616.00		NIST
Tboil	551.10	K	Relay (1.0) Calculated Property
Tc	777.01	K	Relay (1.0) Calculated Property
Tfus	343.80	K	Relay (1.0) Calculated Property
Vc	0.584	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[419.95; 482.00]	J/mol×K	[661.90; 873.55]
Cp,gas	419.95	J/mol×K	661.90	Joback Calculated Property
Cp,gas	432.27	J/mol×K	697.18	Joback Calculated Property
Cp,gas	443.78	J/mol×K	732.45	Joback Calculated Property
Cp,gas	454.49	J/mol×K	767.73	Joback Calculated Property
Cp,gas	464.42	J/mol×K	803.00	Joback Calculated Property
Cp,gas	473.58	J/mol×K	838.28	Joback Calculated Property
Cp,gas	482.00	J/mol×K	873.55	Joback Calculated Property

Similar Compounds

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

Sources

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

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