Chemical Properties of L-Phenylalanine, N-(4-bromobenzoyl)-, methyl ester

InChI

InChI=1S/C17H16BrNO3/c1-22-17(21)15(11-12-5-3-2-4-6-12)19-16(20)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,19,20)

InChI Key

VQRCQNDQAWEMMF-UHFFFAOYSA-N

Formula

C17H16BrNO3

SMILES

COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Br)cc1

Molecular Weight¹

362.22

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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 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	[301.27; 699.91]	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			-2.80090e+01
Coefficient B			1.43902e+00
Coefficient C			-9.06260e-04
Coefficient D			1.95160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	301.27	J/mol×K	273.00	Calculated Property
Cp,gas	376.30	J/mol×K	353.78	Calculated Property
Cp,gas	442.20	J/mol×K	434.56	Calculated Property
Cp,gas	499.60	J/mol×K	515.33	Calculated Property
Cp,gas	549.11	J/mol×K	596.11	Calculated Property
Cp,gas	591.34	J/mol×K	676.89	Calculated Property
Cp,gas	626.93	J/mol×K	757.67	Calculated Property
Cp,gas	656.47	J/mol×K	838.44	Calculated Property
Cp,gas	680.59	J/mol×K	919.22	Calculated Property
Cp,gas	699.91	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Phenylalanine, N-(4-bromobenzoyl)-, 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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