Chemical Properties of «beta»-Alanine, N-(2,6-difluorobenzoyl)-, butyl ester

InChI

InChI=1S/C14H17F2NO3/c1-2-3-9-20-12(18)7-8-17-14(19)13-10(15)5-4-6-11(13)16/h4-6H,2-3,7-9H2,1H3,(H,17,19)

InChI Key

UDUQRHSRDFZCMF-UHFFFAOYSA-N

Formula

C14H17F2NO3

SMILES

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

Molecular Weight¹

285.29

• 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	0.7879		Relay (1.0) Calculated Property
ΔfG°	-502.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-895.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.92	kJ/mol	Joback Calculated Property
ΔvapH°	87.65	kJ/mol	Relay (1.0) Calculated Property
IE	9.22	eV	Relay (1.0) Calculated Property
log10WS	-3.91		Relay (1.0) Calculated Property
logPoct/wat	2.428		Crippen Calculated Property
McVol	206.890	ml/mol	McGowan Calculated Property
Pc	2012.70	kPa	Joback Calculated Property
Inp	[2078.00; 2078.00]
Inp	2078.00		NIST
Inp	2078.00		NIST
Tboil	596.34	K	Relay (1.0) Calculated Property
Tc	811.63	K	Relay (1.0) Calculated Property
Tfus	324.73	K	Relay (1.0) Calculated Property
Vc	0.757	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[581.71; 647.49]	J/mol×K	[735.23; 929.97]
Cp,gas	581.71	J/mol×K	735.23	Joback Calculated Property
Cp,gas	594.64	J/mol×K	767.69	Joback Calculated Property
Cp,gas	606.76	J/mol×K	800.14	Joback Calculated Property
Cp,gas	618.09	J/mol×K	832.60	Joback Calculated Property
Cp,gas	628.65	J/mol×K	865.06	Joback Calculated Property
Cp,gas	638.44	J/mol×K	897.51	Joback Calculated Property
Cp,gas	647.49	J/mol×K	929.97	Joback Calculated Property

Similar Compounds

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

Sources

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

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