Chemical Properties of D-Alanine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, ethyl ester

InChI

InChI=1S/C13H13F4NO3/c1-3-21-12(20)7(2)18-11(19)8-4-5-9(10(14)6-8)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)

InChI Key

LQEPWMNNUGKCFT-UHFFFAOYSA-N

Formula

C13H13F4NO3

SMILES

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

Molecular Weight¹

307.24

• 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	[543.97; 604.84]	J/mol×K	[689.35; 880.78]
Cp,gas	543.97	J/mol×K	689.35	Joback Calculated Property
Cp,gas	556.13	J/mol×K	721.26	Joback Calculated Property
Cp,gas	567.44	J/mol×K	753.16	Joback Calculated Property
Cp,gas	577.94	J/mol×K	785.07	Joback Calculated Property
Cp,gas	587.65	J/mol×K	816.97	Joback Calculated Property
Cp,gas	596.61	J/mol×K	848.88	Joback Calculated Property
Cp,gas	604.84	J/mol×K	880.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, ethyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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