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

InChI

InChI=1S/C16H20F3NO3/c1-2-3-4-5-10-23-13(21)8-9-20-16(22)11-6-7-12(17)15(19)14(11)18/h6-7H,2-5,8-10H2,1H3,(H,20,22)

InChI Key

QNEOTFNETRZAHJ-UHFFFAOYSA-N

Formula

C16H20F3NO3

SMILES

CCCCCCOC(=O)CCNC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

331.33

• 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	0.8844		Relay (1.0) Calculated Property
ΔfG°	-690.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-1099.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.80	kJ/mol	Joback Calculated Property
ΔvapH°	94.74	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-5.10		Relay (1.0) Calculated Property
logPoct/wat	3.347		Crippen Calculated Property
McVol	236.840	ml/mol	McGowan Calculated Property
Pc	1624.60	kPa	Joback Calculated Property
Inp	[2154.00; 2154.00]
Inp	2154.00		NIST
Inp	2154.00		NIST
Tboil	611.64	K	Relay (1.0) Calculated Property
Tc	814.30	K	Relay (1.0) Calculated Property
Tfus	325.19	K	Relay (1.0) Calculated Property
Vc	0.871	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[697.93; 765.04]	J/mol×K	[785.24; 974.99]
Cp,gas	697.93	J/mol×K	785.24	Joback Calculated Property
Cp,gas	711.15	J/mol×K	816.87	Joback Calculated Property
Cp,gas	723.55	J/mol×K	848.49	Joback Calculated Property
Cp,gas	735.11	J/mol×K	880.12	Joback Calculated Property
Cp,gas	745.88	J/mol×K	911.74	Joback Calculated Property
Cp,gas	755.85	J/mol×K	943.37	Joback Calculated Property
Cp,gas	765.04	J/mol×K	974.99	Joback Calculated Property

Similar Compounds

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

Sources

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

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