Chemical Properties of L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, decyl ester

InChI

InChI=1S/C23H33F4NO3/c1-4-5-6-7-8-9-10-11-15-31-22(30)20(16(2)3)28-21(29)17-13-12-14-18(19(17)24)23(25,26)27/h12-14,16,20H,4-11,15H2,1-3H3,(H,28,29)

InChI Key

LMROCOWBDHVSQE-UHFFFAOYSA-N

Formula

C23H33F4NO3

SMILES

CCCCCCCCCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1F)C(C)C

Molecular Weight¹

447.51

• 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	1.0182		Relay (1.0) Calculated Property
ΔfG°	-818.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-1542.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.93	kJ/mol	Joback Calculated Property
ΔvapH°	106.45	kJ/mol	Relay (1.0) Calculated Property
IE	9.00	eV	Relay (1.0) Calculated Property
log10WS	-6.91		Relay (1.0) Calculated Property
logPoct/wat	6.283		Crippen Calculated Property
McVol	337.240	ml/mol	McGowan Calculated Property
Pc	1009.09	kPa	Joback Calculated Property
Inp	[2544.00; 2544.00]
Inp	2544.00		NIST
Inp	2544.00		NIST
Tboil	645.62	K	Relay (1.0) Calculated Property
Tc	857.49	K	Relay (1.0) Calculated Property
Tfus	367.98	K	Relay (1.0) Calculated Property
Vc	1.227	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1117.62; 1195.26]	J/mol×K	[935.58; 1145.43]
Cp,gas	1117.62	J/mol×K	935.58	Joback Calculated Property
Cp,gas	1133.29	J/mol×K	970.56	Joback Calculated Property
Cp,gas	1147.78	J/mol×K	1005.53	Joback Calculated Property
Cp,gas	1161.16	J/mol×K	1040.51	Joback Calculated Property
Cp,gas	1173.48	J/mol×K	1075.48	Joback Calculated Property
Cp,gas	1184.83	J/mol×K	1110.46	Joback Calculated Property
Cp,gas	1195.26	J/mol×K	1145.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, decyl ester.

Sources

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

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