Chemical Properties of l-Alanine, N-(3-trifluoromethylbenzoyl)-, methyl ester

InChI

InChI=1S/C12H12F3NO3/c1-7(11(18)19-2)16-10(17)8-4-3-5-9(6-8)12(13,14)15/h3-7H,1-2H3,(H,16,17)

InChI Key

OFYKTKICXHHTMS-UHFFFAOYSA-N

Formula

C12H12F3NO3

SMILES

COC(=O)C(C)NC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

275.22

• 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.
• 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 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[261.61; 574.09]	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			-3.95000e+00
Coefficient B			1.16594e+00
Coefficient C			-7.52660e-04
Coefficient D			1.64760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.61	J/mol×K	273.00	Calculated Property
Cp,gas	321.63	J/mol×K	353.78	Calculated Property
Cp,gas	374.10	J/mol×K	434.56	Calculated Property
Cp,gas	419.56	J/mol×K	515.33	Calculated Property
Cp,gas	458.52	J/mol×K	596.11	Calculated Property
Cp,gas	491.51	J/mol×K	676.89	Calculated Property
Cp,gas	519.03	J/mol×K	757.67	Calculated Property
Cp,gas	541.63	J/mol×K	838.44	Calculated Property
Cp,gas	559.80	J/mol×K	919.22	Calculated Property
Cp,gas	574.09	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to l-Alanine, N-(3-trifluoromethylbenzoyl)-, methyl 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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