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

InChI

InChI=1S/C18H27NO3/c1-4-6-7-8-13-22-18(21)14(3)19-17(20)16-11-9-15(5-2)10-12-16/h9-12,14H,4-8,13H2,1-3H3,(H,19,20)

InChI Key

LCJRBSPMSWYKOZ-UHFFFAOYSA-N

Formula

C18H27NO3

SMILES

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

Molecular Weight¹

305.41

• 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	[365.76; 860.96]	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			-3.20400e+00
Coefficient B			1.57476e+00
Coefficient C			-8.58060e-04
Coefficient D			1.47460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	365.76	J/mol×K	273.00	Calculated Property
Cp,gas	453.05	J/mol×K	353.78	Calculated Property
Cp,gas	531.18	J/mol×K	434.56	Calculated Property
Cp,gas	600.63	J/mol×K	515.33	Calculated Property
Cp,gas	661.85	J/mol×K	596.11	Calculated Property
Cp,gas	715.32	J/mol×K	676.89	Calculated Property
Cp,gas	761.50	J/mol×K	757.67	Calculated Property
Cp,gas	800.85	J/mol×K	838.44	Calculated Property
Cp,gas	833.85	J/mol×K	919.22	Calculated Property
Cp,gas	860.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(4-ethylbenzoyl)-, hexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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