Chemical Properties of D-Alanine, N-(2,6-difluoro-3-methylbenzoyl)-, undecyl ester

InChI

InChI=1S/C22H33F2NO3/c1-4-5-6-7-8-9-10-11-12-15-28-22(27)17(3)25-21(26)19-18(23)14-13-16(2)20(19)24/h13-14,17H,4-12,15H2,1-3H3,(H,25,26)

InChI Key

WHNZBRHFCKPBQL-UHFFFAOYSA-N

Formula

C22H33F2NO3

SMILES

CCCCCCCCCCCOC(=O)C(C)NC(=O)c1c(F)ccc(C)c1F

Molecular Weight¹

397.50

• 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	1.0308		Relay (1.0) Calculated Property
ΔfG°	-447.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-1060.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.73	kJ/mol	Joback Calculated Property
ΔvapH°	110.04	kJ/mol	Relay (1.0) Calculated Property
IE	8.69	eV	Relay (1.0) Calculated Property
log10WS	-6.49		Relay (1.0) Calculated Property
logPoct/wat	5.466		Crippen Calculated Property
McVol	319.610	ml/mol	McGowan Calculated Property
Pc	1108.15	kPa	Joback Calculated Property
Inp	[2780.00; 2780.00]
Inp	2780.00		NIST
Inp	2780.00		NIST
Tboil	639.69	K	Relay (1.0) Calculated Property
Tc	876.26	K	Relay (1.0) Calculated Property
Tfus	360.36	K	Relay (1.0) Calculated Property
Vc	1.184	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1041.42; 1118.04]	J/mol×K	[922.81; 1130.16]
Cp,gas	1041.42	J/mol×K	922.81	Joback Calculated Property
Cp,gas	1057.11	J/mol×K	957.37	Joback Calculated Property
Cp,gas	1071.58	J/mol×K	991.93	Joback Calculated Property
Cp,gas	1084.87	J/mol×K	1026.49	Joback Calculated Property
Cp,gas	1097.02	J/mol×K	1061.05	Joback Calculated Property
Cp,gas	1108.07	J/mol×K	1095.61	Joback Calculated Property
Cp,gas	1118.04	J/mol×K	1130.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,6-difluoro-3-methylbenzoyl)-, undecyl ester.

Sources

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

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