Chemical Properties of D-Alanine, N-(3,4-difluorobenzoyl)-, undecyl ester

InChI

InChI=1S/C21H31F2NO3/c1-3-4-5-6-7-8-9-10-11-14-27-21(26)16(2)24-20(25)17-12-13-18(22)19(23)15-17/h12-13,15-16H,3-11,14H2,1-2H3,(H,24,25)

InChI Key

UZTZNLURTSFPKB-UHFFFAOYSA-N

Formula

C21H31F2NO3

SMILES

CCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccc(F)c(F)c1

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	1.0060		Relay (1.0) Calculated Property
ΔfG°	-446.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-1039.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.53	kJ/mol	Joback Calculated Property
ΔvapH°	111.48	kJ/mol	Relay (1.0) Calculated Property
IE	8.99	eV	Relay (1.0) Calculated Property
log10WS	-6.28		Relay (1.0) Calculated Property
logPoct/wat	5.157		Crippen Calculated Property
McVol	305.520	ml/mol	McGowan Calculated Property
Pc	1194.82	kPa	Joback Calculated Property
Inp	[2631.00; 2631.00]
Inp	2631.00		NIST
Inp	2631.00		NIST
Tboil	634.29	K	Relay (1.0) Calculated Property
Tc	855.49	K	Relay (1.0) Calculated Property
Tfus	342.06	K	Relay (1.0) Calculated Property
Vc	1.130	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[981.88; 1058.23]	J/mol×K	[894.95; 1097.50]
Cp,gas	981.88	J/mol×K	894.95	Joback Calculated Property
Cp,gas	997.32	J/mol×K	928.71	Joback Calculated Property
Cp,gas	1011.62	J/mol×K	962.47	Joback Calculated Property
Cp,gas	1024.83	J/mol×K	996.22	Joback Calculated Property
Cp,gas	1036.97	J/mol×K	1029.98	Joback Calculated Property
Cp,gas	1048.09	J/mol×K	1063.74	Joback Calculated Property
Cp,gas	1058.23	J/mol×K	1097.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3,4-difluorobenzoyl)-, undecyl ester.

Sources

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

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