Chemical Properties of L-Valine, N-pentafluorobenzoyl-, hexyl ester

InChI

InChI=1S/C18H22F5NO3/c1-4-5-6-7-8-27-18(26)16(9(2)3)24-17(25)10-11(19)13(21)15(23)14(22)12(10)20/h9,16H,4-8H2,1-3H3,(H,24,25)

InChI Key

METAZXMPMHJCPX-UHFFFAOYSA-N

Formula

C18H22F5NO3

SMILES

CCCCCCOC(=O)C(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C

Molecular Weight¹

395.36

• 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	0.8874		Relay (1.0) Calculated Property
ΔfG°	-1087.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-1405.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.31	kJ/mol	Joback Calculated Property
ΔvapH°	92.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-6.75		Relay (1.0) Calculated Property
logPoct/wat	4.260		Crippen Calculated Property
McVol	268.560	ml/mol	McGowan Calculated Property
Pc	1296.73	kPa	Joback Calculated Property
Inp	[2105.00; 2105.00]
Inp	2105.00		NIST
Inp	2105.00		NIST
Tboil	587.19	K	Relay (1.0) Calculated Property
Tc	803.23	K	Relay (1.0) Calculated Property
Tfus	369.87	K	Relay (1.0) Calculated Property
Vc	0.975	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[825.52; 892.38]	J/mol×K	[838.62; 1029.77]
Cp,gas	825.52	J/mol×K	838.62	Joback Calculated Property
Cp,gas	838.96	J/mol×K	870.48	Joback Calculated Property
Cp,gas	851.46	J/mol×K	902.34	Joback Calculated Property
Cp,gas	863.04	J/mol×K	934.20	Joback Calculated Property
Cp,gas	873.71	J/mol×K	966.05	Joback Calculated Property
Cp,gas	883.49	J/mol×K	997.91	Joback Calculated Property
Cp,gas	892.38	J/mol×K	1029.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-pentafluorobenzoyl-, hexyl ester.

Sources

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

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