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

InChI

InChI=1S/C16H21ClFNO3/c1-3-4-5-6-10-22-16(21)11(2)19-15(20)12-8-7-9-13(17)14(12)18/h7-9,11H,3-6,10H2,1-2H3,(H,19,20)

InChI Key

LJOKYNXLEWIOSS-UHFFFAOYSA-N

Formula

C16H21ClFNO3

SMILES

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

Molecular Weight¹

329.79

• 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[709.85; 775.55]	J/mol×K	[818.71; 1024.18]
Cp,gas	709.85	J/mol×K	818.71	Joback Calculated Property
Cp,gas	723.12	J/mol×K	852.95	Joback Calculated Property
Cp,gas	735.43	J/mol×K	887.20	Joback Calculated Property
Cp,gas	746.80	J/mol×K	921.44	Joback Calculated Property
Cp,gas	757.26	J/mol×K	955.69	Joback Calculated Property
Cp,gas	766.84	J/mol×K	989.93	Joback Calculated Property
Cp,gas	775.55	J/mol×K	1024.18	Joback Calculated Property

Similar Compounds

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

Sources

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

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