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

InChI

InChI=1S/C25H40ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-30-25(29)21(2)27-24(28)22-18-15-16-19-23(22)26/h15-16,18-19,21H,3-14,17,20H2,1-2H3,(H,27,28)

InChI Key

HHQZVTJISGQHTN-UHFFFAOYSA-N

Formula

C25H40ClNO3

SMILES

CCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Cl

Molecular Weight¹

438.04

• 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	-807.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	65.90	kJ/mol	Joback Calculated Property
ΔvapH°	130.29	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.21		Relay (1.0) Calculated Property
logPoct/wat	7.093		Crippen Calculated Property
McVol	370.580	ml/mol	McGowan Calculated Property
Pc	946.75	kPa	Joback Calculated Property
Inp	[3273.00; 3273.00]
Inp	3273.00		NIST
Inp	3273.00		NIST
Tboil	669.89	K	Relay (1.0) Calculated Property
Tfus	351.16	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	[527.66; 1230.36]	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			3.32400e+00
Coefficient B			2.24654e+00
Coefficient C			-1.25926e-03
Coefficient D			2.39760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	527.66	J/mol×K	273.00	Calculated Property
Cp,gas	651.11	J/mol×K	353.78	Calculated Property
Cp,gas	761.45	J/mol×K	434.56	Calculated Property
Cp,gas	859.43	J/mol×K	515.33	Calculated Property
Cp,gas	945.82	J/mol×K	596.11	Calculated Property
Cp,gas	1021.37	J/mol×K	676.89	Calculated Property
Cp,gas	1086.85	J/mol×K	757.67	Calculated Property
Cp,gas	1143.00	J/mol×K	838.44	Calculated Property
Cp,gas	1190.58	J/mol×K	919.22	Calculated Property
Cp,gas	1230.36	J/mol×K	1000.00	Calculated Property

Similar Compounds

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