Chemical Properties of L-Valine, N-(4-fluoro-2-trifluoromethylbenzoyl)-, octyl ester

InChI

InChI=1S/C21H29F4NO3/c1-4-5-6-7-8-9-12-29-20(28)18(14(2)3)26-19(27)16-11-10-15(22)13-17(16)21(23,24)25/h10-11,13-14,18H,4-9,12H2,1-3H3,(H,26,27)

InChI Key

NAAFFJIRTSFLNH-UHFFFAOYSA-N

Formula

C21H29F4NO3

SMILES

CCCCCCCCOC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(C)C

Molecular Weight¹

419.45

• 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	0.9437		Relay (... Calculated Property
ΔfG°	-835.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-1515.37	kJ/mol	Relay (... Calculated Property
ΔfusH°	50.75	kJ/mol	Joback Calculated Property
ΔvapH°	98.98	kJ/mol	Relay (... Calculated Property
IE	8.97	eV	Relay (... Calculated Property
log10WS	-6.41		Relay (... Calculated Property
logPoct/wat	5.503		Crippen Calculated Property
McVol	309.060	ml/mol	McGowan Calculated Property
Pc	1144.44	kPa	Joback Calculated Property
Inp	[2344.00; 2344.00]
Inp	2344.00		NIST
Inp	2344.00		NIST
Tboil	627.78	K	Relay (... Calculated Property
Tc	840.93	K	Relay (... Calculated Property
Tfus	365.67	K	Relay (... Calculated Property
Vc	1.120	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[997.33; 1071.74]	J/mol×K	[889.82; 1090.95]
Cp,gas	997.33	J/mol×K	889.82	Joback Calculated Property
Cp,gas	1012.24	J/mol×K	923.34	Joback Calculated Property
Cp,gas	1026.08	J/mol×K	956.86	Joback Calculated Property
Cp,gas	1038.89	J/mol×K	990.39	Joback Calculated Property
Cp,gas	1050.74	J/mol×K	1023.91	Joback Calculated Property
Cp,gas	1061.67	J/mol×K	1057.43	Joback Calculated Property
Cp,gas	1071.74	J/mol×K	1090.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(4-fluoro-2-trifluoromethylbenzoyl)-, octyl ester.

Sources

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

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