Chemical Properties of L-Valine, N-(2,6-difluorobenzoyl)-, isohexyl ester

InChI

InChI=1S/C18H25F2NO3/c1-11(2)7-6-10-24-18(23)16(12(3)4)21-17(22)15-13(19)8-5-9-14(15)20/h5,8-9,11-12,16H,6-7,10H2,1-4H3,(H,21,22)

InChI Key

NRXNYOZOTNWPFW-UHFFFAOYSA-N

Formula

C18H25F2NO3

SMILES

CC(C)CCCOC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C

Molecular Weight¹

341.39

• 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).
• 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
ΔfG°	-476.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-913.23	kJ/mol	Joback Calculated Property
ΔfusH°	40.71	kJ/mol	Joback Calculated Property
ΔvapH°	78.80	kJ/mol	Joback Calculated Property
log10WS	-5.16		Crippen Calculated Property
logPoct/wat	3.699		Crippen Calculated Property
McVol	263.250	ml/mol	McGowan Calculated Property
Pc	1491.89	kPa	Joback Calculated Property
Inp	[2217.00; 2217.00]
Inp	2217.00		NIST
Inp	2217.00		NIST
Tboil	825.43	K	Joback Calculated Property
Tc	1025.25	K	Joback Calculated Property
Tfus	475.01	K	Joback Calculated Property
Vc	1.018	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[806.43; 879.91]	J/mol×K	[825.43; 1025.25]
Cp,gas	806.43	J/mol×K	825.43	Joback Calculated Property
Cp,gas	821.19	J/mol×K	858.73	Joback Calculated Property
Cp,gas	834.91	J/mol×K	892.04	Joback Calculated Property
Cp,gas	847.61	J/mol×K	925.34	Joback Calculated Property
Cp,gas	859.33	J/mol×K	958.65	Joback Calculated Property
Cp,gas	870.08	J/mol×K	991.95	Joback Calculated Property
Cp,gas	879.91	J/mol×K	1025.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2,6-difluorobenzoyl)-, isohexyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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