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

InChI

InChI=1S/C31H49F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-39-30(38)25(2)36-29(37)26-22-21-23-27(28(26)32)31(33,34)35/h21-23,25H,3-20,24H2,1-2H3,(H,36,37)

InChI Key

YEDDXGBOBYUCLD-UHFFFAOYSA-N

Formula

C31H49F4NO3

SMILES

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

Molecular Weight¹

559.72

• 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°	-749.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-1571.96	kJ/mol	Joback Calculated Property
ΔfusH°	80.18	kJ/mol	Joback Calculated Property
ΔvapH°	105.59	kJ/mol	Joback Calculated Property
log10WS	-11.43		Crippen Calculated Property
logPoct/wat	9.548		Crippen Calculated Property
McVol	449.960	ml/mol	McGowan Calculated Property
Pc	649.44	kPa	Joback Calculated Property
Inp	[3468.00; 3468.00]
Inp	3468.00		NIST
Inp	3468.00		NIST
Tboil	1119.06	K	Joback Calculated Property
Tc	1415.58	K	Joback Calculated Property
Tfus	655.12	K	Joback Calculated Property
Vc	1.784	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1618.87; 1720.42]	J/mol×K	[1119.06; 1415.58]
Cp,gas	1618.87	J/mol×K	1119.06	Joback Calculated Property
Cp,gas	1640.06	J/mol×K	1168.48	Joback Calculated Property
Cp,gas	1659.20	J/mol×K	1217.90	Joback Calculated Property
Cp,gas	1676.53	J/mol×K	1267.32	Joback Calculated Property
Cp,gas	1692.34	J/mol×K	1316.74	Joback Calculated Property
Cp,gas	1706.88	J/mol×K	1366.16	Joback Calculated Property
Cp,gas	1720.42	J/mol×K	1415.58	Joback Calculated Property

Similar Compounds

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

Sources

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

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