Chemical Properties of D-Alanine, N-(2-chlorobenzoyl)-, undecyl ester

InChI

InChI=1S/C21H32ClNO3/c1-3-4-5-6-7-8-9-10-13-16-26-21(25)17(2)23-20(24)18-14-11-12-15-19(18)22/h11-12,14-15,17H,3-10,13,16H2,1-2H3,(H,23,24)

InChI Key

KPYZULNKYBAKJC-UHFFFAOYSA-N

Formula

C21H32ClNO3

SMILES

CCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Cl

Molecular Weight¹

381.94

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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

Property	Value	Unit	Source
ΔfH°gas	-720.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.54	kJ/mol	Joback Calculated Property
ΔvapH°	114.27	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.10		Relay (1.0) Calculated Property
logPoct/wat	5.532		Crippen Calculated Property
McVol	314.220	ml/mol	McGowan Calculated Property
Pc	1217.44	kPa	Joback Calculated Property
Inp	[2847.00; 2847.00]
Inp	2847.00		NIST
Inp	2847.00		NIST
Tboil	642.59	K	Relay (1.0) Calculated Property
Tfus	343.85	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, 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	[442.80; 1024.00]	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			6.96000e+00
Coefficient B			1.86654e+00
Coefficient C			-1.04166e-03
Coefficient D			1.92160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	442.80	J/mol×K	273.00	Calculated Property
Cp,gas	545.44	J/mol×K	353.78	Calculated Property
Cp,gas	637.14	J/mol×K	434.56	Calculated Property
Cp,gas	718.52	J/mol×K	515.33	Calculated Property
Cp,gas	790.18	J/mol×K	596.11	Calculated Property
Cp,gas	852.73	J/mol×K	676.89	Calculated Property
Cp,gas	906.78	J/mol×K	757.67	Calculated Property
Cp,gas	952.94	J/mol×K	838.44	Calculated Property
Cp,gas	991.81	J/mol×K	919.22	Calculated Property
Cp,gas	1024.00	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-chlorobenzoyl)-, undecyl 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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