Chemical Properties of D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, undecyl ester

InChI

InChI=1S/C22H31F4NO3/c1-3-4-5-6-7-8-9-10-11-15-30-21(29)16(2)27-20(28)17-13-12-14-18(19(17)23)22(24,25)26/h12-14,16H,3-11,15H2,1-2H3,(H,27,28)

InChI Key

WFKOQAGTRGJPDA-UHFFFAOYSA-N

Formula

C22H31F4NO3

SMILES

CCCCCCCCCCCOC(=O)C(C)NC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

433.48

• 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).
• 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
ΔfG°	-824.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-1386.20	kJ/mol	Joback Calculated Property
ΔfusH°	56.87	kJ/mol	Joback Calculated Property
ΔvapH°	85.55	kJ/mol	Joback Calculated Property
log10WS	-7.67		Crippen Calculated Property
logPoct/wat	6.037		Crippen Calculated Property
McVol	323.150	ml/mol	McGowan Calculated Property
Pc	1067.97	kPa	Joback Calculated Property
Inp	[2559.00; 2559.00]
Inp	2559.00		NIST
Inp	2559.00		NIST
Tboil	913.14	K	Joback Calculated Property
Tc	1118.03	K	Joback Calculated Property
Tfus	553.69	K	Joback Calculated Property
Vc	1.280	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1056.69; 1132.99]	J/mol×K	[913.14; 1118.03]
Cp,gas	1056.69	J/mol×K	913.14	Joback Calculated Property
Cp,gas	1071.99	J/mol×K	947.29	Joback Calculated Property
Cp,gas	1086.17	J/mol×K	981.44	Joback Calculated Property
Cp,gas	1099.31	J/mol×K	1015.58	Joback Calculated Property
Cp,gas	1111.44	J/mol×K	1049.73	Joback Calculated Property
Cp,gas	1122.65	J/mol×K	1083.88	Joback Calculated Property
Cp,gas	1132.99	J/mol×K	1118.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, undecyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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