Chemical Properties of «beta»-Alanine, N-(4-fluorobenzoyl)-, ethyl ester

InChI

InChI=1S/C12H14FNO3/c1-2-17-11(15)7-8-14-12(16)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,16)

InChI Key

QKUDTVCOXZRHAZ-UHFFFAOYSA-N

Formula

C12H14FNO3

SMILES

CCOC(=O)CCNC(=O)c1ccc(F)cc1

Molecular Weight¹

239.24

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.6788		Relay (... Calculated Property
ΔfG°	-315.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-719.04	kJ/mol	Relay (... Calculated Property
ΔfusH°	33.05	kJ/mol	Joback Calculated Property
ΔvapH°	90.32	kJ/mol	Relay (... Calculated Property
IE	9.10	eV	Relay (... Calculated Property
log10WS	-2.89		Relay (... Calculated Property
logPoct/wat	1.509		Crippen Calculated Property
McVol	176.940	ml/mol	McGowan Calculated Property
Pc	2558.51	kPa	Joback Calculated Property
Inp	[1855.00; 1855.00]
Inp	1855.00		NIST
Inp	1855.00		NIST
Tboil	589.74	K	Relay (... Calculated Property
Tc	793.66	K	Relay (... Calculated Property
Tfus	338.18	K	Relay (... Calculated Property
Vc	0.643	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[469.95; 533.96]	J/mol×K	[685.22; 890.17]
Cp,gas	469.95	J/mol×K	685.22	Joback Calculated Property
Cp,gas	482.58	J/mol×K	719.38	Joback Calculated Property
Cp,gas	494.40	J/mol×K	753.54	Joback Calculated Property
Cp,gas	505.43	J/mol×K	787.70	Joback Calculated Property
Cp,gas	515.69	J/mol×K	821.86	Joback Calculated Property
Cp,gas	525.19	J/mol×K	856.01	Joback Calculated Property
Cp,gas	533.96	J/mol×K	890.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-fluorobenzoyl)-, ethyl ester.

Sources

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

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