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

InChI

InChI=1S/C18H25F2NO3/c1-4-5-6-7-11-24-18(23)16(12(2)3)21-17(22)15-13(19)9-8-10-14(15)20/h8-10,12,16H,4-7,11H2,1-3H3,(H,21,22)

InChI Key

PURSPZPABDNROW-UHFFFAOYSA-N

Formula

C18H25F2NO3

SMILES

CCCCCCOC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C

Molecular Weight¹

341.39

• 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	0.8356		Relay (1.0) Calculated Property
ΔfG°	-474.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-971.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.24	kJ/mol	Joback Calculated Property
ΔvapH°	91.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
log10WS	-5.36		Relay (1.0) Calculated Property
logPoct/wat	3.843		Crippen Calculated Property
McVol	263.250	ml/mol	McGowan Calculated Property
Pc	1482.71	kPa	Joback Calculated Property
Inp	[2270.00; 2270.00]
Inp	2270.00		NIST
Inp	2270.00		NIST
Tboil	598.84	K	Relay (1.0) Calculated Property
Tc	833.78	K	Relay (1.0) Calculated Property
Tfus	366.06	K	Relay (1.0) Calculated Property
Vc	0.946	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[805.88; 879.03]	J/mol×K	[825.87; 1023.86]
Cp,gas	805.88	J/mol×K	825.87	Joback Calculated Property
Cp,gas	820.52	J/mol×K	858.87	Joback Calculated Property
Cp,gas	834.14	J/mol×K	891.87	Joback Calculated Property
Cp,gas	846.78	J/mol×K	924.86	Joback Calculated Property
Cp,gas	858.45	J/mol×K	957.86	Joback Calculated Property
Cp,gas	869.19	J/mol×K	990.86	Joback Calculated Property
Cp,gas	879.03	J/mol×K	1023.86	Joback Calculated Property

Similar Compounds

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

Sources

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

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