Chemical Properties of «beta»-Alanine, N-(2,6-difluorobenzoyl)-, undecyl ester

InChI

InChI=1S/C21H31F2NO3/c1-2-3-4-5-6-7-8-9-10-16-27-19(25)14-15-24-21(26)20-17(22)12-11-13-18(20)23/h11-13H,2-10,14-16H2,1H3,(H,24,26)

InChI Key

ULDHCRXNENUWRS-UHFFFAOYSA-N

Formula

C21H31F2NO3

SMILES

CCCCCCCCCCCOC(=O)CCNC(=O)c1c(F)cccc1F

Molecular Weight¹

383.47

• 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	1.0561		Relay (1.0) Calculated Property
ΔfG°	-443.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-1032.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.05	kJ/mol	Joback Calculated Property
ΔvapH°	112.99	kJ/mol	Relay (1.0) Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
log10WS	-6.31		Relay (1.0) Calculated Property
logPoct/wat	5.159		Crippen Calculated Property
McVol	305.520	ml/mol	McGowan Calculated Property
Pc	1188.24	kPa	Joback Calculated Property
Inp	[2807.00; 2807.00]
Inp	2807.00		NIST
Inp	2807.00		NIST
Tboil	650.08	K	Relay (1.0) Calculated Property
Tc	875.31	K	Relay (1.0) Calculated Property
Tfus	345.41	K	Relay (1.0) Calculated Property
Vc	1.136	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[981.39; 1057.90]	J/mol×K	[895.39; 1097.39]
Cp,gas	981.39	J/mol×K	895.39	Joback Calculated Property
Cp,gas	996.82	J/mol×K	929.06	Joback Calculated Property
Cp,gas	1011.12	J/mol×K	962.72	Joback Calculated Property
Cp,gas	1024.35	J/mol×K	996.39	Joback Calculated Property
Cp,gas	1036.52	J/mol×K	1030.05	Joback Calculated Property
Cp,gas	1047.69	J/mol×K	1063.72	Joback Calculated Property
Cp,gas	1057.90	J/mol×K	1097.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2,6-difluorobenzoyl)-, undecyl ester.

Sources

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

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