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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.0492		Relay (1.0) Calculated Property
ΔfG°	-56.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-730.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.48	kJ/mol	Joback Calculated Property
ΔvapH°	122.93	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	1245.97	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	898.17	K	Relay (1.0) Calculated Property
Tfus	336.55	K	Relay (1.0) Calculated Property
Vc	1.155	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[994.05; 1067.41]	J/mol×K	[929.30; 1140.86]
Cp,gas	994.05	J/mol×K	929.30	Joback Calculated Property
Cp,gas	1009.00	J/mol×K	964.56	Joback Calculated Property
Cp,gas	1022.80	J/mol×K	999.82	Joback Calculated Property
Cp,gas	1035.50	J/mol×K	1035.08	Joback Calculated Property
Cp,gas	1047.13	J/mol×K	1070.34	Joback Calculated Property
Cp,gas	1057.75	J/mol×K	1105.60	Joback Calculated Property
Cp,gas	1067.41	J/mol×K	1140.86	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

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