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

InChI

InChI=1S/C20H31NO3/c1-4-6-8-9-15-24-20(23)16(3)21-19(22)18-13-11-17(12-14-18)10-7-5-2/h11-14,16H,4-10,15H2,1-3H3,(H,21,22)

InChI Key

FNTCXASHEVHNLQ-UHFFFAOYSA-N

Formula

C20H31NO3

SMILES

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

Molecular Weight¹

333.46

• 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	[408.18; 964.14]	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			-5.02200e+00
Coefficient B			1.76476e+00
Coefficient C			-9.66860e-04
Coefficient D			1.71260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	408.18	J/mol×K	273.00	Calculated Property
Cp,gas	505.88	J/mol×K	353.78	Calculated Property
Cp,gas	593.34	J/mol×K	434.56	Calculated Property
Cp,gas	671.09	J/mol×K	515.33	Calculated Property
Cp,gas	739.68	J/mol×K	596.11	Calculated Property
Cp,gas	799.64	J/mol×K	676.89	Calculated Property
Cp,gas	851.53	J/mol×K	757.67	Calculated Property
Cp,gas	895.88	J/mol×K	838.44	Calculated Property
Cp,gas	933.24	J/mol×K	919.22	Calculated Property
Cp,gas	964.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(4-butylbenzoyl)-, hexyl 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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