Chemical Properties of «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, hexyl ester

InChI

InChI=1S/C17H22F3NO3/c1-2-3-4-5-11-24-15(22)9-10-21-16(23)13-7-6-8-14(12-13)17(18,19)20/h6-8,12H,2-5,9-11H2,1H3,(H,21,23)

InChI Key

TYUNJHLHZXEUIK-UHFFFAOYSA-N

Formula

C17H22F3NO3

SMILES

CCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

345.36

• 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	0.8762		Relay (1.0) Calculated Property
ΔfG°	-660.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-1237.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.75	kJ/mol	Joback Calculated Property
ΔvapH°	94.86	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-4.86		Relay (1.0) Calculated Property
logPoct/wat	3.949		Crippen Calculated Property
McVol	250.930	ml/mol	McGowan Calculated Property
Pc	1564.75	kPa	Joback Calculated Property
Inp	[2225.00; 2225.00]
Inp	2225.00		NIST
Inp	2225.00		NIST
Tboil	624.00	K	Relay (1.0) Calculated Property
Tc	830.97	K	Relay (1.0) Calculated Property
Tfus	331.09	K	Relay (1.0) Calculated Property
Vc	0.916	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[757.65; 827.66]	J/mol×K	[794.93; 988.51]
Cp,gas	757.65	J/mol×K	794.93	Joback Calculated Property
Cp,gas	771.49	J/mol×K	827.19	Joback Calculated Property
Cp,gas	784.40	J/mol×K	859.46	Joback Calculated Property
Cp,gas	796.43	J/mol×K	891.72	Joback Calculated Property
Cp,gas	807.62	J/mol×K	923.98	Joback Calculated Property
Cp,gas	818.01	J/mol×K	956.24	Joback Calculated Property
Cp,gas	827.66	J/mol×K	988.51	Joback Calculated Property

Similar Compounds

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

Sources

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

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