Chemical Properties of D-Alanine, N-(2,4-difluorobenzoyl)-, ethyl ester

InChI

InChI=1S/C12H13F2NO3/c1-3-18-12(17)7(2)15-11(16)9-5-4-8(13)6-10(9)14/h4-7H,3H2,1-2H3,(H,15,16)

InChI Key

SPWLYEZCDHNCAK-UHFFFAOYSA-N

Formula

C12H13F2NO3

SMILES

CCOC(=O)C(C)NC(=O)c1ccc(F)cc1F

Molecular Weight¹

257.23

• 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	0.6362		Relay (1.0) Calculated Property
ΔfG°	-522.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-889.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.22	kJ/mol	Joback Calculated Property
ΔvapH°	81.80	kJ/mol	Relay (1.0) Calculated Property
IE	8.96	eV	Relay (1.0) Calculated Property
log10WS	-3.40		Relay (1.0) Calculated Property
logPoct/wat	1.646		Crippen Calculated Property
McVol	178.710	ml/mol	McGowan Calculated Property
Pc	2429.05	kPa	Joback Calculated Property
Inp	[1687.00; 1687.00]
Inp	1687.00		NIST
Inp	1687.00		NIST
Tboil	554.68	K	Relay (1.0) Calculated Property
Tc	774.19	K	Relay (1.0) Calculated Property
Tfus	356.33	K	Relay (1.0) Calculated Property
Vc	0.652	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[477.36; 539.12]	J/mol×K	[689.03; 890.27]
Cp,gas	477.36	J/mol×K	689.03	Joback Calculated Property
Cp,gas	489.54	J/mol×K	722.57	Joback Calculated Property
Cp,gas	500.94	J/mol×K	756.11	Joback Calculated Property
Cp,gas	511.59	J/mol×K	789.65	Joback Calculated Property
Cp,gas	521.50	J/mol×K	823.19	Joback Calculated Property
Cp,gas	530.67	J/mol×K	856.73	Joback Calculated Property
Cp,gas	539.12	J/mol×K	890.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,4-difluorobenzoyl)-, ethyl ester.

Sources

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

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