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

InChI

InChI=1S/C16H18F5NO3/c1-6(2)5-25-16(24)14(7(3)4)22-15(23)8-9(17)11(19)13(21)12(20)10(8)18/h6-7,14H,5H2,1-4H3,(H,22,23)

InChI Key

UHCDBZBYCIDLSU-UHFFFAOYSA-N

Formula

C16H18F5NO3

SMILES

CC(C)COC(=O)C(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C

Molecular Weight¹

367.31

• 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	0.7826		Relay (1.0) Calculated Property
ΔfG°	-1106.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-1381.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.61	kJ/mol	Joback Calculated Property
ΔvapH°	84.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-6.07		Relay (1.0) Calculated Property
logPoct/wat	3.336		Crippen Calculated Property
McVol	240.380	ml/mol	McGowan Calculated Property
Pc	1505.81	kPa	Joback Calculated Property
Inp	[1873.00; 1873.00]
Inp	1873.00		NIST
Inp	1873.00		NIST
Tboil	565.56	K	Relay (1.0) Calculated Property
Tc	779.53	K	Relay (1.0) Calculated Property
Tfus	379.70	K	Relay (1.0) Calculated Property
Vc	0.871	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[712.83; 776.60]	J/mol×K	[792.42; 980.85]
Cp,gas	712.83	J/mol×K	792.42	Joback Calculated Property
Cp,gas	725.53	J/mol×K	823.82	Joback Calculated Property
Cp,gas	737.38	J/mol×K	855.23	Joback Calculated Property
Cp,gas	748.41	J/mol×K	886.63	Joback Calculated Property
Cp,gas	758.62	J/mol×K	918.04	Joback Calculated Property
Cp,gas	768.02	J/mol×K	949.44	Joback Calculated Property
Cp,gas	776.60	J/mol×K	980.85	Joback Calculated Property

Similar Compounds

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

Sources

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

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