Chemical Properties of «beta»-Alanine, N-(3-fluorobenzoyl)-, pentadecyl ester

InChI

InChI=1S/C25H40FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-30-24(28)18-19-27-25(29)22-16-15-17-23(26)21-22/h15-17,21H,2-14,18-20H2,1H3,(H,27,29)

InChI Key

FAXNTBJKMVVXAL-UHFFFAOYSA-N

Formula

C25H40FNO3

SMILES

CCCCCCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(F)c1

Molecular Weight¹

421.59

• 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).
• 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

Property	Value	Unit	Source
ΔfusH°	68.31	kJ/mol	Joback Calculated Property
ΔvapH°	133.50	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.13		Relay (1.0) Calculated Property
logPoct/wat	6.580		Crippen Calculated Property
McVol	360.110	ml/mol	McGowan Calculated Property
Pc	937.49	kPa	Joback Calculated Property
Inp	[3432.00; 3432.00]
Inp	3432.00		NIST
Inp	3432.00		NIST
Tboil	685.67	K	Relay (1.0) Calculated Property
Tfus	323.00	K	Relay (1.0) Calculated Property

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	[522.76; 1228.63]	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			-1.79400e+00
Coefficient B			2.24562e+00
Coefficient C			-1.25206e-03
Coefficient D			2.36860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	522.76	J/mol×K	273.00	Calculated Property
Cp,gas	646.44	J/mol×K	353.78	Calculated Property
Cp,gas	757.05	J/mol×K	434.56	Calculated Property
Cp,gas	855.36	J/mol×K	515.33	Calculated Property
Cp,gas	942.10	J/mol×K	596.11	Calculated Property
Cp,gas	1018.03	J/mol×K	676.89	Calculated Property
Cp,gas	1083.90	J/mol×K	757.67	Calculated Property
Cp,gas	1140.46	J/mol×K	838.44	Calculated Property
Cp,gas	1188.45	J/mol×K	919.22	Calculated Property
Cp,gas	1228.63	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-fluorobenzoyl)-, 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.
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