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_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	64.64	kJ/mol	Joback Calculated Property
log10WS	-7.48		Relay (1.0) 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
Tfus	357.57	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.