Chemical Properties of D-Alanine, N-(4-butylbenzoyl)-, heptyl ester

InChI

InChI=1S/C21H33NO3/c1-4-6-8-9-10-16-25-21(24)17(3)22-20(23)19-14-12-18(13-15-19)11-7-5-2/h12-15,17H,4-11,16H2,1-3H3,(H,22,23)

InChI Key

XIOPRJQIZWFING-UHFFFAOYSA-N

Formula

C21H33NO3

SMILES

CCCCCCCOC(=O)C(C)NC(=O)c1ccc(CCCC)cc1

Molecular Weight¹

347.50

• 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[429.40; 1015.73]	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			-5.93100e+00
Coefficient B			1.85976e+00
Coefficient C			-1.02126e-03
Coefficient D			1.83160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	429.40	J/mol×K	273.00	Calculated Property
Cp,gas	532.30	J/mol×K	353.78	Calculated Property
Cp,gas	624.42	J/mol×K	434.56	Calculated Property
Cp,gas	706.32	J/mol×K	515.33	Calculated Property
Cp,gas	778.59	J/mol×K	596.11	Calculated Property
Cp,gas	841.80	J/mol×K	676.89	Calculated Property
Cp,gas	896.55	J/mol×K	757.67	Calculated Property
Cp,gas	943.40	J/mol×K	838.44	Calculated Property
Cp,gas	982.93	J/mol×K	919.22	Calculated Property
Cp,gas	1015.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(4-butylbenzoyl)-, heptyl ester.

Sources

• Cheméo Relay (1.0)
• 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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