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

InChI

InChI=1S/C25H37F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-33-24(32)19(2)30-23(31)20-16-15-17-21(22(20)26)25(27,28)29/h15-17,19H,3-14,18H2,1-2H3,(H,30,31)

InChI Key

FRIUVJJOYMREMQ-UHFFFAOYSA-N

Formula

C25H37F4NO3

SMILES

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

Molecular Weight¹

475.56

• 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°	-799.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-1448.12	kJ/mol	Joback Calculated Property
ΔfusH°	64.64	kJ/mol	Joback Calculated Property
ΔvapH°	92.23	kJ/mol	Joback Calculated Property
log10WS	-8.92		Crippen Calculated Property
logPoct/wat	7.207		Crippen Calculated Property
McVol	365.420	ml/mol	McGowan Calculated Property
Pc	892.13	kPa	Joback Calculated Property
Inp	[2882.00; 2882.00]
Inp	2882.00		NIST
Inp	2882.00		NIST
Tboil	981.78	K	Joback Calculated Property
Tc	1205.47	K	Joback Calculated Property
Tfus	587.50	K	Joback Calculated Property
Vc	1.448	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1239.87; 1322.14]	J/mol×K	[981.78; 1205.47]
Cp,gas	1239.87	J/mol×K	981.78	Joback Calculated Property
Cp,gas	1256.59	J/mol×K	1019.06	Joback Calculated Property
Cp,gas	1271.99	J/mol×K	1056.34	Joback Calculated Property
Cp,gas	1286.15	J/mol×K	1093.63	Joback Calculated Property
Cp,gas	1299.17	J/mol×K	1130.91	Joback Calculated Property
Cp,gas	1311.13	J/mol×K	1168.19	Joback Calculated Property
Cp,gas	1322.14	J/mol×K	1205.47	Joback Calculated Property

Similar Compounds

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

Sources

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

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