Chemical Properties of «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, isobutyl ester

InChI

InChI=1S/C14H16F3NO3/c1-8(2)7-21-11(19)5-6-18-14(20)9-3-4-10(15)13(17)12(9)16/h3-4,8H,5-7H2,1-2H3,(H,18,20)

InChI Key

NOKNZJXHGMAUSJ-UHFFFAOYSA-N

Formula

C14H16F3NO3

SMILES

CC(C)COC(=O)CCNC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

303.28

• 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).
• 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
ΔfG°	-709.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-1027.69	kJ/mol	Joback Calculated Property
ΔfusH°	40.09	kJ/mol	Joback Calculated Property
ΔvapH°	70.52	kJ/mol	Joback Calculated Property
log10WS	-3.94		Crippen Calculated Property
logPoct/wat	2.423		Crippen Calculated Property
McVol	208.660	ml/mol	McGowan Calculated Property
Pc	1921.98	kPa	Joback Calculated Property
Inp	[1912.00; 1912.00]
Inp	1912.00		NIST
Inp	1912.00		NIST
Tboil	739.04	K	Joback Calculated Property
Tc	931.13	K	Joback Calculated Property
Tfus	473.04	K	Joback Calculated Property
Vc	0.825	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[589.02; 652.75]	J/mol×K	[739.04; 931.13]
Cp,gas	589.02	J/mol×K	739.04	Joback Calculated Property
Cp,gas	601.56	J/mol×K	771.06	Joback Calculated Property
Cp,gas	613.31	J/mol×K	803.07	Joback Calculated Property
Cp,gas	624.30	J/mol×K	835.09	Joback Calculated Property
Cp,gas	634.53	J/mol×K	867.10	Joback Calculated Property
Cp,gas	644.01	J/mol×K	899.12	Joback Calculated Property
Cp,gas	652.75	J/mol×K	931.13	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, isobutyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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