Chemical Properties of D-Alanine, N-(3-chloro-2-fluorobenzoyl)-, ethyl ester

InChI

InChI=1S/C12H13ClFNO3/c1-3-18-12(17)7(2)15-11(16)8-5-4-6-9(13)10(8)14/h4-7H,3H2,1-2H3,(H,15,16)

InChI Key

OBRHTKOAKPUZBJ-UHFFFAOYSA-N

Formula

C12H13ClFNO3

SMILES

CCOC(=O)C(C)NC(=O)c1cccc(Cl)c1F

Molecular Weight¹

273.69

• 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).
• 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
ΔfG°	-339.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-598.46	kJ/mol	Joback Calculated Property
ΔfusH°	33.34	kJ/mol	Joback Calculated Property
ΔvapH°	71.42	kJ/mol	Joback Calculated Property
log10WS	-3.48		Crippen Calculated Property
logPoct/wat	2.160		Crippen Calculated Property
McVol	189.180	ml/mol	McGowan Calculated Property
Pc	2448.32	kPa	Joback Calculated Property
Inp	[1927.00; 1927.00]
Inp	1927.00		NIST
Inp	1927.00		NIST
Tboil	727.19	K	Joback Calculated Property
Tc	939.88	K	Joback Calculated Property
Tfus	466.72	K	Joback Calculated Property
Vc	0.726	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[493.51; 551.73]	J/mol×K	[727.19; 939.88]
Cp,gas	493.51	J/mol×K	727.19	Joback Calculated Property
Cp,gas	505.24	J/mol×K	762.64	Joback Calculated Property
Cp,gas	516.14	J/mol×K	798.09	Joback Calculated Property
Cp,gas	526.22	J/mol×K	833.53	Joback Calculated Property
Cp,gas	535.51	J/mol×K	868.98	Joback Calculated Property
Cp,gas	544.00	J/mol×K	904.43	Joback Calculated Property
Cp,gas	551.73	J/mol×K	939.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3-chloro-2-fluorobenzoyl)-, ethyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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