Chemical Properties of L-Valine, N-(3-trifluoromethylbenzoyl)-, ethyl ester

InChI

InChI=1S/C15H18F3NO3/c1-4-22-14(21)12(9(2)3)19-13(20)10-6-5-7-11(8-10)15(16,17)18/h5-9,12H,4H2,1-3H3,(H,19,20)

InChI Key

IXDLVGRQBAUEOT-UHFFFAOYSA-N

Formula

C15H18F3NO3

SMILES

CCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C

Molecular Weight¹

317.30

• 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	0.6709		Relay (1.0) Calculated Property
ΔfG°	-681.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-1209.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.52	kJ/mol	Joback Calculated Property
ΔvapH°	84.41	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-4.19		Relay (1.0) Calculated Property
logPoct/wat	3.023		Crippen Calculated Property
McVol	222.750	ml/mol	McGowan Calculated Property
Pc	1857.91	kPa	Joback Calculated Property
Inp	[1816.00; 1816.00]
Inp	1816.00		NIST
Inp	1816.00		NIST
Tboil	573.50	K	Relay (1.0) Calculated Property
Tc	794.27	K	Relay (1.0) Calculated Property
Tfus	372.46	K	Relay (1.0) Calculated Property
Vc	0.789	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[648.00; 715.79]	J/mol×K	[748.29; 947.63]
Cp,gas	648.00	J/mol×K	748.29	Joback Calculated Property
Cp,gas	661.54	J/mol×K	781.51	Joback Calculated Property
Cp,gas	674.12	J/mol×K	814.74	Joback Calculated Property
Cp,gas	685.79	J/mol×K	847.96	Joback Calculated Property
Cp,gas	696.60	J/mol×K	881.18	Joback Calculated Property
Cp,gas	706.58	J/mol×K	914.40	Joback Calculated Property
Cp,gas	715.79	J/mol×K	947.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-trifluoromethylbenzoyl)-, ethyl ester.

Sources

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

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