Chemical Properties of «beta»-Alanine, N-(4-chlorobenzoyl)-, undecyl ester

InChI

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

InChI Key

IRWQMPMLJWACMD-UHFFFAOYSA-N

Formula

C21H32ClNO3

SMILES

CCCCCCCCCCCOC(=O)CCNC(=O)c1ccc(Cl)cc1

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).
• 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_c : Critical 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	-730.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.06	kJ/mol	Joback Calculated Property
ΔvapH°	124.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.00	eV	Relay (1.0) Calculated Property
log10WS	-6.28		Relay (1.0) Calculated Property
logPoct/wat	5.534		Crippen Calculated Property
McVol	314.220	ml/mol	McGowan Calculated Property
Pc	1210.67	kPa	Joback Calculated Property
Inp	[3138.00; 3138.00]
Inp	3138.00		NIST
Inp	3138.00		NIST
Tboil	672.49	K	Relay (1.0) Calculated Property
Tc	900.63	K	Relay (1.0) Calculated Property
Tfus	327.86	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[987.68; 1060.53]	J/mol×K	[911.43; 1119.86]
Cp,gas	987.68	J/mol×K	911.43	Joback Calculated Property
Cp,gas	1002.63	J/mol×K	946.17	Joback Calculated Property
Cp,gas	1016.39	J/mol×K	980.91	Joback Calculated Property
Cp,gas	1029.01	J/mol×K	1015.64	Joback Calculated Property
Cp,gas	1040.54	J/mol×K	1050.38	Joback Calculated Property
Cp,gas	1051.03	J/mol×K	1085.12	Joback Calculated Property
Cp,gas	1060.53	J/mol×K	1119.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-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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