Chemical Properties of L-Valine, N-(2-trifluoromethylbenzoyl)-, propyl ester

InChI

InChI=1S/C16H20F3NO3/c1-4-9-23-15(22)13(10(2)3)20-14(21)11-7-5-6-8-12(11)16(17,18)19/h5-8,10,13H,4,9H2,1-3H3,(H,20,21)

InChI Key

KVSIMTDWFHOFDO-UHFFFAOYSA-N

Formula

C16H20F3NO3

SMILES

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

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	0.7186		Relay (1.0) Calculated Property
ΔfG°	-673.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-1223.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.11	kJ/mol	Joback Calculated Property
ΔvapH°	80.90	kJ/mol	Relay (1.0) Calculated Property
IE	9.07	eV	Relay (1.0) Calculated Property
log10WS	-4.20		Relay (1.0) Calculated Property
logPoct/wat	3.413		Crippen Calculated Property
McVol	236.840	ml/mol	McGowan Calculated Property
Pc	1713.19	kPa	Joback Calculated Property
Inp	[1957.00; 1957.00]
Inp	1957.00		NIST
Inp	1957.00		NIST
Tboil	583.03	K	Relay (1.0) Calculated Property
Tc	795.45	K	Relay (1.0) Calculated Property
Tfus	362.00	K	Relay (1.0) Calculated Property
Vc	0.842	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[702.89; 772.32]	J/mol×K	[771.17; 969.39]
Cp,gas	702.89	J/mol×K	771.17	Joback Calculated Property
Cp,gas	716.73	J/mol×K	804.21	Joback Calculated Property
Cp,gas	729.61	J/mol×K	837.24	Joback Calculated Property
Cp,gas	741.56	J/mol×K	870.28	Joback Calculated Property
Cp,gas	752.63	J/mol×K	903.32	Joback Calculated Property
Cp,gas	762.87	J/mol×K	936.35	Joback Calculated Property
Cp,gas	772.32	J/mol×K	969.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2-trifluoromethylbenzoyl)-, propyl ester.

Sources

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

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