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

InChI

InChI=1S/C18H22F5NO3/c1-8(2)6-5-7-27-18(26)16(9(3)4)24-17(25)10-11(19)13(21)15(23)14(22)12(10)20/h8-9,16H,5-7H2,1-4H3,(H,24,25)

InChI Key

BTGDIXAAVJQJRD-UHFFFAOYSA-N

Formula

C18H22F5NO3

SMILES

CC(C)CCCOC(=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	0.8526		Relay (1.0) Calculated Property
ΔfG°	-1089.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-1427.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.79	kJ/mol	Joback Calculated Property
ΔvapH°	91.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-6.66		Relay (1.0) Calculated Property
logPoct/wat	4.116		Crippen Calculated Property
McVol	268.560	ml/mol	McGowan Calculated Property
Pc	1304.23	kPa	Joback Calculated Property
Inp	[2054.00; 2054.00]
Inp	2054.00		NIST
Inp	2054.00		NIST
Tboil	585.80	K	Relay (1.0) Calculated Property
Tc	802.73	K	Relay (1.0) Calculated Property
Tfus	374.81	K	Relay (1.0) Calculated Property
Vc	0.968	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[826.06; 892.97]	J/mol×K	[838.18; 1030.21]
Cp,gas	826.06	J/mol×K	838.18	Joback Calculated Property
Cp,gas	839.55	J/mol×K	870.18	Joback Calculated Property
Cp,gas	852.09	J/mol×K	902.19	Joback Calculated Property
Cp,gas	863.69	J/mol×K	934.19	Joback Calculated Property
Cp,gas	874.36	J/mol×K	966.20	Joback Calculated Property
Cp,gas	884.11	J/mol×K	998.20	Joback Calculated Property
Cp,gas	892.97	J/mol×K	1030.21	Joback Calculated Property

Similar Compounds

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

Sources

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

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