Chemical Properties of .beta.-Alanine, N-(2,6-difluorobenzoyl)-, pentadecyl ester

InChI

InChI=1S/C25H39F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-31-23(29)18-19-28-25(30)24-21(26)16-15-17-22(24)27/h15-17H,2-14,18-20H2,1H3,(H,28,30)

InChI Key

LURMHQOIYFPPNG-UHFFFAOYSA-N

Formula

C25H39F2NO3

SMILES

CCCCCCCCCCCCCCCOC(=O)CCNC(=O)c1c(F)cccc1F

Molecular Weight¹

439.59

• 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).
• 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	[533.51; 1232.66]	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			1.85960e+01
Coefficient B			2.19792e+00
Coefficient C			-1.20142e-03
Coefficient D			2.17560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	533.51	J/mol×K	273.00	Calculated Property
Cp,gas	655.44	J/mol×K	353.78	Calculated Property
Cp,gas	764.69	J/mol×K	434.56	Calculated Property
Cp,gas	861.97	J/mol×K	515.33	Calculated Property
Cp,gas	947.96	J/mol×K	596.11	Calculated Property
Cp,gas	1023.35	J/mol×K	676.89	Calculated Property
Cp,gas	1088.83	J/mol×K	757.67	Calculated Property
Cp,gas	1145.08	J/mol×K	838.44	Calculated Property
Cp,gas	1192.79	J/mol×K	919.22	Calculated Property
Cp,gas	1232.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to .beta.-Alanine, N-(2,6-difluorobenzoyl)-, 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.