Chemical Properties of l-Valine, N-(2-trifluoromethylbenzoyl)-, methyl ester

InChI

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

InChI Key

REAFSGAZPGLZFK-UHFFFAOYSA-N

Formula

C14H16F3NO3

SMILES

COC(=O)C(NC(=O)c1ccccc1C(F)(F)F)C(C)C

Molecular Weight¹

303.28

• 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	0.6354		Relay (1.0) Calculated Property
ΔfG°	-690.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-1169.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.93	kJ/mol	Joback Calculated Property
ΔvapH°	81.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-3.58		Relay (1.0) Calculated Property
logPoct/wat	2.633		Crippen Calculated Property
McVol	208.660	ml/mol	McGowan Calculated Property
Pc	2021.76	kPa	Joback Calculated Property
Inp	[1731.00; 1731.00]
Inp	1731.00		NIST
Inp	1731.00		NIST
Tboil	560.21	K	Relay (1.0) Calculated Property
Tc	784.67	K	Relay (1.0) Calculated Property
Tfus	379.28	K	Relay (1.0) Calculated Property
Vc	0.732	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[594.19; 660.12]	J/mol×K	[725.41; 926.38]
Cp,gas	594.19	J/mol×K	725.41	Joback Calculated Property
Cp,gas	607.38	J/mol×K	758.90	Joback Calculated Property
Cp,gas	619.63	J/mol×K	792.40	Joback Calculated Property
Cp,gas	630.99	J/mol×K	825.89	Joback Calculated Property
Cp,gas	641.50	J/mol×K	859.39	Joback Calculated Property
Cp,gas	651.19	J/mol×K	892.88	Joback Calculated Property
Cp,gas	660.12	J/mol×K	926.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Valine, N-(2-trifluoromethylbenzoyl)-, methyl ester.

Sources

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

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