Chemical Properties of D-Alanine, N-(4-anisoyl)-, pentadecyl ester

InChI

InChI=1S/C26H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31-26(29)22(2)27-25(28)23-17-19-24(30-3)20-18-23/h17-20,22H,4-16,21H2,1-3H3,(H,27,28)

InChI Key

JQRCMMAKIWVNMN-UHFFFAOYSA-N

Formula

C26H43NO4

SMILES

CCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccc(OC)cc1

Molecular Weight¹

433.63

• 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).
• 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

Property	Value	Unit	Source
ΔfusH°	65.48	kJ/mol	Joback Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
log10WS	-6.84		Relay (1.0) Calculated Property
logPoct/wat	6.448		Crippen Calculated Property
McVol	378.300	ml/mol	McGowan Calculated Property
Pc	903.97	kPa	Joback Calculated Property
Inp	[3323.00; 3323.00]
Inp	3323.00		NIST
Inp	3323.00		NIST
Tboil	689.35	K	Relay (1.0) Calculated Property
Tfus	352.01	K	Relay (1.0) Calculated Property

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 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	[550.87; 1292.18]	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			1.50240e+01
Coefficient B			2.27156e+00
Coefficient C			-1.18226e-03
Coefficient D			1.87860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	550.87	J/mol×K	273.00	Calculated Property
Cp,gas	679.00	J/mol×K	353.78	Calculated Property
Cp,gas	794.30	J/mol×K	434.56	Calculated Property
Cp,gas	897.37	J/mol×K	515.33	Calculated Property
Cp,gas	988.81	J/mol×K	596.11	Calculated Property
Cp,gas	1069.19	J/mol×K	676.89	Calculated Property
Cp,gas	1139.13	J/mol×K	757.67	Calculated Property
Cp,gas	1199.21	J/mol×K	838.44	Calculated Property
Cp,gas	1250.03	J/mol×K	919.22	Calculated Property
Cp,gas	1292.18	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(4-anisoyl)-, pentadecyl 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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