Chemical Properties of «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, pentadecyl ester

InChI

InChI=1S/C25H38F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-32-22(30)17-18-29-25(31)20-15-16-21(26)24(28)23(20)27/h15-16H,2-14,17-19H2,1H3,(H,29,31)

InChI Key

DFRQZCCRJJDREW-UHFFFAOYSA-N

Formula

C25H38F3NO3

SMILES

CCCCCCCCCCCCCCCOC(=O)CCNC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

457.57

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[544.26; 1236.69]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.89860e+01
Coefficient B			2.15022e+00
Coefficient C			-1.15078e-03
Coefficient D			1.98260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	544.26	J/mol×K	273.00	Calculated Property
Cp,gas	664.43	J/mol×K	353.78	Calculated Property
Cp,gas	772.33	J/mol×K	434.56	Calculated Property
Cp,gas	868.59	J/mol×K	515.33	Calculated Property
Cp,gas	953.82	J/mol×K	596.11	Calculated Property
Cp,gas	1028.67	J/mol×K	676.89	Calculated Property
Cp,gas	1093.75	J/mol×K	757.67	Calculated Property
Cp,gas	1149.70	J/mol×K	838.44	Calculated Property
Cp,gas	1197.13	J/mol×K	919.22	Calculated Property
Cp,gas	1236.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, pentadecyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.