Chemical Properties of «beta»-Alanine, N-(3-fluorobenzoyl)-, undecyl ester

InChI

InChI=1S/C21H32FNO3/c1-2-3-4-5-6-7-8-9-10-16-26-20(24)14-15-23-21(25)18-12-11-13-19(22)17-18/h11-13,17H,2-10,14-16H2,1H3,(H,23,25)

InChI Key

PSDRYUPWBWEJLI-UHFFFAOYSA-N

Formula

C21H32FNO3

SMILES

CCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(F)c1

Molecular Weight¹

365.48

• 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	1.0356		Relay (1.0) Calculated Property
ΔfG°	-239.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-890.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.36	kJ/mol	Joback Calculated Property
ΔvapH°	116.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-6.02		Relay (1.0) Calculated Property
logPoct/wat	5.020		Crippen Calculated Property
McVol	303.750	ml/mol	McGowan Calculated Property
Pc	1238.96	kPa	Joback Calculated Property
Inp	[2765.00; 2765.00]
Inp	2765.00		NIST
Inp	2765.00		NIST
Tboil	658.46	K	Relay (1.0) Calculated Property
Tc	876.59	K	Relay (1.0) Calculated Property
Tfus	321.32	K	Relay (1.0) Calculated Property
Vc	1.127	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[974.93; 1053.35]	J/mol×K	[891.14; 1093.94]
Cp,gas	974.93	J/mol×K	891.14	Joback Calculated Property
Cp,gas	990.67	J/mol×K	924.94	Joback Calculated Property
Cp,gas	1005.29	J/mol×K	958.74	Joback Calculated Property
Cp,gas	1018.83	J/mol×K	992.54	Joback Calculated Property
Cp,gas	1031.32	J/mol×K	1026.34	Joback Calculated Property
Cp,gas	1042.81	J/mol×K	1060.14	Joback Calculated Property
Cp,gas	1053.35	J/mol×K	1093.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-fluorobenzoyl)-, undecyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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