Chemical Properties of D-Alanine, N-(5-fluoro-2-trifluoromethylbenzoyl)-, eicosyl ester

InChI

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

InChI Key

XOQSGJOQUFEBIE-UHFFFAOYSA-N

Formula

C31H49F4NO3

SMILES

CCCCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(F)ccc1C(F)(F)F

Molecular Weight¹

559.72

• 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	1.3563		Relay (1.0) Calculated Property
ΔfG°	-749.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-1703.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	80.18	kJ/mol	Joback Calculated Property
ΔvapH°	142.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-9.16		Relay (1.0) 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	[3449.00; 3449.00]
Inp	3449.00		NIST
Inp	3449.00		NIST
Tboil	708.47	K	Relay (1.0) Calculated Property
Tc	921.28	K	Relay (1.0) Calculated Property
Tfus	371.27	K	Relay (1.0) Calculated Property
Vc	1.674	m3/kmol	Relay (1.0) 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-(5-fluoro-2-trifluoromethylbenzoyl)-, eicosyl ester.

Sources

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

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