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

InChI

InChI=1S/C14H16F3NO3/c1-2-3-8-21-11(19)6-7-18-14(20)9-4-5-10(15)13(17)12(9)16/h4-5H,2-3,6-8H2,1H3,(H,18,20)

InChI Key

VUAYIYCGPHNIKY-UHFFFAOYSA-N

Formula

C14H16F3NO3

SMILES

CCCCOC(=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°	-707.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-1022.41	kJ/mol	Joback Calculated Property
ΔfusH°	43.61	kJ/mol	Joback Calculated Property
ΔvapH°	70.91	kJ/mol	Joback Calculated Property
log10WS	-4.19		Crippen Calculated Property
logPoct/wat	2.567		Crippen Calculated Property
McVol	208.660	ml/mol	McGowan Calculated Property
Pc	1908.57	kPa	Joback Calculated Property
Inp	[1959.00; 1959.00]
Inp	1959.00		NIST
Inp	1959.00		NIST
Tboil	739.48	K	Joback Calculated Property
Tc	929.15	K	Joback Calculated Property
Tfus	488.04	K	Joback Calculated Property
Vc	0.831	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[588.45; 651.58]	J/mol×K	[739.48; 929.15]
Cp,gas	588.45	J/mol×K	739.48	Joback Calculated Property
Cp,gas	600.82	J/mol×K	771.09	Joback Calculated Property
Cp,gas	612.43	J/mol×K	802.70	Joback Calculated Property
Cp,gas	623.30	J/mol×K	834.31	Joback Calculated Property
Cp,gas	633.44	J/mol×K	865.93	Joback Calculated Property
Cp,gas	642.86	J/mol×K	897.54	Joback Calculated Property
Cp,gas	651.58	J/mol×K	929.15	Joback Calculated Property

Similar Compounds

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

Sources

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

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