Chemical Properties of .beta.-Alanine, N-(3-fluorobenzoyl)-, decyl ester

InChI

InChI=1S/C20H30FNO3/c1-2-3-4-5-6-7-8-9-15-25-19(23)13-14-22-20(24)17-11-10-12-18(21)16-17/h10-12,16H,2-9,13-15H2,1H3,(H,22,24)

InChI Key

PAYWLXBEXQGXRX-UHFFFAOYSA-N

Formula

C20H30FNO3

SMILES

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

Molecular Weight¹

351.46

• 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°	55.35	kJ/mol	Joback Calculated Property
ΔvapH°	113.50	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.74		Relay (1.0) Calculated Property
logPoct/wat	4.630		Crippen Calculated Property
McVol	289.660	ml/mol	McGowan Calculated Property
Pc	1288.36	kPa	Joback Calculated Property
Inp	[2651.00; 2651.00]
Inp	2651.00		NIST
Inp	2651.00		NIST
Tboil	651.48	K	Relay (1.0) Calculated Property
Tfus	311.66	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	[416.70; 970.67]	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			2.75100e+00
Coefficient B			1.77062e+00
Coefficient C			-9.80060e-04
Coefficient D			1.77360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	416.70	J/mol×K	273.00	Calculated Property
Cp,gas	514.35	J/mol×K	353.78	Calculated Property
Cp,gas	601.66	J/mol×K	434.56	Calculated Property
Cp,gas	679.21	J/mol×K	515.33	Calculated Property
Cp,gas	747.54	J/mol×K	596.11	Calculated Property
Cp,gas	807.23	J/mol×K	676.89	Calculated Property
Cp,gas	858.82	J/mol×K	757.67	Calculated Property
Cp,gas	902.89	J/mol×K	838.44	Calculated Property
Cp,gas	939.98	J/mol×K	919.22	Calculated Property
Cp,gas	970.67	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to .beta.-Alanine, N-(3-fluorobenzoyl)-, decyl ester.

Sources

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

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