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

InChI

InChI=1S/C12H14ClNO3/c1-3-17-12(16)8(2)14-11(15)9-6-4-5-7-10(9)13/h4-8H,3H2,1-2H3,(H,14,15)

InChI Key

FIGHCVBYPAFJIP-UHFFFAOYSA-N

Formula

C12H14ClNO3

SMILES

CCOC(=O)C(C)NC(=O)c1ccccc1Cl

Molecular Weight¹

255.70

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[251.88; 559.68]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.51410e+01
Coefficient B			1.01154e+00
Coefficient C			-5.52060e-04
Coefficient D			8.50600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	251.88	J/mol×K	273.00	Calculated Property
Cp,gas	307.67	J/mol×K	353.78	Calculated Property
Cp,gas	357.44	J/mol×K	434.56	Calculated Property
Cp,gas	401.45	J/mol×K	515.33	Calculated Property
Cp,gas	439.98	J/mol×K	596.11	Calculated Property
Cp,gas	473.28	J/mol×K	676.89	Calculated Property
Cp,gas	501.63	J/mol×K	757.67	Calculated Property
Cp,gas	525.30	J/mol×K	838.44	Calculated Property
Cp,gas	544.56	J/mol×K	919.22	Calculated Property
Cp,gas	559.68	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

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