Chemical Properties of L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, propyl ester

InChI

InChI=1S/C17H19F6NO3/c1-4-7-27-15(26)13(9(2)3)24-14(25)11-8-10(16(18,19)20)5-6-12(11)17(21,22)23/h5-6,8-9,13H,4,7H2,1-3H3,(H,24,25)

InChI Key

DDZILZZWXNQQFP-UHFFFAOYSA-N

Formula

C17H19F6NO3

SMILES

CCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C(C)C

Molecular Weight¹

399.33

• 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	0.7866		Relay (... Calculated Property
ΔfG°	-1256.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-1861.68	kJ/mol	Relay (... Calculated Property
ΔfusH°	39.14	kJ/mol	Joback Calculated Property
ΔvapH°	84.23	kJ/mol	Relay (... Calculated Property
IE	9.17	eV	Relay (... Calculated Property
log10WS	-5.62		Relay (... Calculated Property
logPoct/wat	4.432		Crippen Calculated Property
McVol	256.240	ml/mol	McGowan Calculated Property
Pc	1431.55	kPa	Joback Calculated Property
Inp	[1800.00; 1800.00]
Inp	1800.00		NIST
Inp	1800.00		NIST
Tboil	579.13	K	Relay (... Calculated Property
Tc	808.48	K	Relay (... Calculated Property
Tfus	394.14	K	Relay (... Calculated Property
Vc	0.935	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[782.30; 847.26]	J/mol×K	[793.61; 983.60]
Cp,gas	782.30	J/mol×K	793.61	Joback Calculated Property
Cp,gas	795.21	J/mol×K	825.27	Joback Calculated Property
Cp,gas	807.22	J/mol×K	856.94	Joback Calculated Property
Cp,gas	818.37	J/mol×K	888.60	Joback Calculated Property
Cp,gas	828.73	J/mol×K	920.27	Joback Calculated Property
Cp,gas	838.34	J/mol×K	951.93	Joback Calculated Property
Cp,gas	847.26	J/mol×K	983.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, propyl ester.

Sources

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

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