Chemical Properties of L-Valine, N-(3-methoxy-2,4,5-trifluorobenzoyl)-, isohexyl ester

InChI

InChI=1S/C19H26F3NO4/c1-10(2)7-6-8-27-19(25)16(11(3)4)23-18(24)12-9-13(20)15(22)17(26-5)14(12)21/h9-11,16H,6-8H2,1-5H3,(H,23,24)

InChI Key

UUMBDYADFQOBQI-UHFFFAOYSA-N

Formula

C19H26F3NO4

SMILES

COc1c(F)c(F)cc(C(=O)NC(C(=O)OCCCC(C)C)C(C)C)c1F

Molecular Weight¹

389.41

• 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	0.8910		Relay (1.0) Calculated Property
ΔfG°	-787.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-1269.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.79	kJ/mol	Joback Calculated Property
ΔvapH°	94.61	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-5.52		Relay (1.0) Calculated Property
logPoct/wat	3.846		Crippen Calculated Property
McVol	284.980	ml/mol	McGowan Calculated Property
Pc	1296.73	kPa	Joback Calculated Property
Inp	[2302.00; 2302.00]
Inp	2302.00		NIST
Inp	2302.00		NIST
Tboil	611.97	K	Relay (1.0) Calculated Property
Tc	838.77	K	Relay (1.0) Calculated Property
Tfus	382.96	K	Relay (1.0) Calculated Property
Vc	1.025	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[898.60; 965.81]	J/mol×K	[879.96; 1081.18]
Cp,gas	898.60	J/mol×K	879.96	Joback Calculated Property
Cp,gas	912.67	J/mol×K	913.50	Joback Calculated Property
Cp,gas	925.57	J/mol×K	947.03	Joback Calculated Property
Cp,gas	937.33	J/mol×K	980.57	Joback Calculated Property
Cp,gas	947.95	J/mol×K	1014.11	Joback Calculated Property
Cp,gas	957.44	J/mol×K	1047.64	Joback Calculated Property
Cp,gas	965.81	J/mol×K	1081.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-methoxy-2,4,5-trifluorobenzoyl)-, isohexyl ester.

Sources

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

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