Chemical Properties of D-Alanine, N-(5-fluoro-2-trifluoromethylbenzoyl)-, decyl ester

InChI

InChI=1S/C21H29F4NO3/c1-3-4-5-6-7-8-9-10-13-29-20(28)15(2)26-19(27)17-14-16(22)11-12-18(17)21(23,24)25/h11-12,14-15H,3-10,13H2,1-2H3,(H,26,27)

InChI Key

IWHSNIKZOVDRGY-UHFFFAOYSA-N

Formula

C21H29F4NO3

SMILES

CCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(F)ccc1C(F)(F)F

Molecular Weight¹

419.46

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[990.48; 1064.60]	J/mol×K	[872.39; 1069.53]
Cp,gas	990.48	J/mol×K	872.39	Joback Calculated Property
Cp,gas	1005.38	J/mol×K	905.25	Joback Calculated Property
Cp,gas	1019.20	J/mol×K	938.10	Joback Calculated Property
Cp,gas	1031.97	J/mol×K	970.96	Joback Calculated Property
Cp,gas	1043.76	J/mol×K	1003.82	Joback Calculated Property
Cp,gas	1054.62	J/mol×K	1036.67	Joback Calculated Property
Cp,gas	1064.60	J/mol×K	1069.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(5-fluoro-2-trifluoromethylbenzoyl)-, decyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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