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

InChI

InChI=1S/C14H18FNO3/c1-2-3-9-19-13(17)7-8-16-14(18)11-5-4-6-12(15)10-11/h4-6,10H,2-3,7-9H2,1H3,(H,16,18)

InChI Key

HXHPIJAUAFFOKH-UHFFFAOYSA-N

Formula

C14H18FNO3

SMILES

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

Molecular Weight¹

267.30

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7651		Relay (1.0) Calculated Property
ΔfH°gas	-745.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.81	kJ/mol	Joback Calculated Property
ΔvapH°	92.03	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-3.56		Relay (1.0) Calculated Property
logPoct/wat	2.289		Crippen Calculated Property
McVol	205.120	ml/mol	McGowan Calculated Property
Pc	2047.46	kPa	Joback Calculated Property
Inp	[2044.00; 2044.00]
Inp	2044.00		NIST
Inp	2044.00		NIST
Tboil	605.71	K	Relay (1.0) Calculated Property
Tc	816.12	K	Relay (1.0) Calculated Property
Tfus	296.27	K	Relay (1.0) Calculated Property
Vc	0.750	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[289.41; 661.12]	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			8.20500e+00
Coefficient B			1.20062e+00
Coefficient C			-6.53660e-04
Coefficient D			1.05960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	289.41	J/mol×K	273.00	Calculated Property
Cp,gas	355.84	J/mol×K	353.78	Calculated Property
Cp,gas	415.20	J/mol×K	434.56	Calculated Property
Cp,gas	467.83	J/mol×K	515.33	Calculated Property
Cp,gas	514.08	J/mol×K	596.11	Calculated Property
Cp,gas	554.26	J/mol×K	676.89	Calculated Property
Cp,gas	588.72	J/mol×K	757.67	Calculated Property
Cp,gas	617.80	J/mol×K	838.44	Calculated Property
Cp,gas	641.82	J/mol×K	919.22	Calculated Property
Cp,gas	661.12	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

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