Chemical Properties of l-Valine, n-pentafluoropropionyl-, isobutyl ester

InChI

InChI=1S/C12H18F5NO3/c1-6(2)5-21-9(19)8(7(3)4)18-10(20)11(13,14)12(15,16)17/h6-8H,5H2,1-4H3,(H,18,20)

InChI Key

WUZWOHTXIXAPDX-UHFFFAOYSA-N

Formula

C12H18F5NO3

SMILES

CC(C)COC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C

Molecular Weight¹

319.27

• 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	0.6203		Relay (1.0) Calculated Property
ΔfG°	-1198.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-1794.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.32	kJ/mol	Joback Calculated Property
ΔvapH°	66.62	kJ/mol	Relay (1.0) Calculated Property
IE	9.71	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	2.524		Crippen Calculated Property
McVol	207.780	ml/mol	McGowan Calculated Property
Pc	1720.31	kPa	Joback Calculated Property
Inp	[1274.00; 1274.00]
Inp	1274.00		NIST
Inp	1274.00		NIST
Tboil	474.71	K	Relay (1.0) Calculated Property
Tc	627.67	K	Relay (1.0) Calculated Property
Tfus	325.20	K	Relay (1.0) Calculated Property
Vc	0.748	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[591.29; 661.25]	J/mol×K	[642.86; 814.79]
Cp,gas	591.29	J/mol×K	642.86	Joback Calculated Property
Cp,gas	604.82	J/mol×K	671.52	Joback Calculated Property
Cp,gas	617.55	J/mol×K	700.17	Joback Calculated Property
Cp,gas	629.53	J/mol×K	728.83	Joback Calculated Property
Cp,gas	640.78	J/mol×K	757.48	Joback Calculated Property
Cp,gas	651.34	J/mol×K	786.14	Joback Calculated Property
Cp,gas	661.25	J/mol×K	814.79	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Valine, n-pentafluoropropionyl-, isobutyl ester.

Sources

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

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