Chemical Properties of D-Alanine, N-(3,4-difluorobenzoyl)-, hexyl ester

InChI

InChI=1S/C16H21F2NO3/c1-3-4-5-6-9-22-16(21)11(2)19-15(20)12-7-8-13(17)14(18)10-12/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20)

InChI Key

HGJAGVXQBDYUOI-UHFFFAOYSA-N

Formula

C16H21F2NO3

SMILES

CCCCCCOC(=O)C(C)NC(=O)c1ccc(F)c(F)c1

Molecular Weight¹

313.34

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[342.28; 768.88]	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			2.50950e+01
Coefficient B			1.34884e+00
Coefficient C			-7.15020e-04
Coefficient D			1.09960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	342.28	J/mol×K	273.00	Calculated Property
Cp,gas	417.66	J/mol×K	353.78	Calculated Property
Cp,gas	485.24	J/mol×K	434.56	Calculated Property
Cp,gas	545.36	J/mol×K	515.33	Calculated Property
Cp,gas	598.36	J/mol×K	596.11	Calculated Property
Cp,gas	644.61	J/mol×K	676.89	Calculated Property
Cp,gas	684.43	J/mol×K	757.67	Calculated Property
Cp,gas	718.18	J/mol×K	838.44	Calculated Property
Cp,gas	746.22	J/mol×K	919.22	Calculated Property
Cp,gas	768.88	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3,4-difluorobenzoyl)-, hexyl ester.

Sources

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

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