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

InChI

InChI=1S/C16H18F5NO3/c1-4-5-6-25-16(24)14(7(2)3)22-15(23)8-9(17)11(19)13(21)12(20)10(8)18/h7,14H,4-6H2,1-3H3,(H,22,23)

InChI Key

XCPRTIWVLORDNS-UHFFFAOYSA-N

Formula

C16H18F5NO3

SMILES

CCCCOC(=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	0.8105		Relay (1.0) Calculated Property
ΔfG°	-1104.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-1367.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.13	kJ/mol	Joback Calculated Property
ΔvapH°	86.14	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-6.09		Relay (1.0) Calculated Property
logPoct/wat	3.480		Crippen Calculated Property
McVol	240.380	ml/mol	McGowan Calculated Property
Pc	1496.51	kPa	Joback Calculated Property
Inp	[1918.00; 1918.00]
Inp	1918.00		NIST
Inp	1918.00		NIST
Tboil	566.57	K	Relay (1.0) Calculated Property
Tc	781.21	K	Relay (1.0) Calculated Property
Tfus	362.12	K	Relay (1.0) Calculated Property
Vc	0.867	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[712.26; 775.75]	J/mol×K	[792.86; 979.78]
Cp,gas	712.26	J/mol×K	792.86	Joback Calculated Property
Cp,gas	724.86	J/mol×K	824.01	Joback Calculated Property
Cp,gas	736.63	J/mol×K	855.17	Joback Calculated Property
Cp,gas	747.61	J/mol×K	886.32	Joback Calculated Property
Cp,gas	757.78	J/mol×K	917.48	Joback Calculated Property
Cp,gas	767.15	J/mol×K	948.63	Joback Calculated Property
Cp,gas	775.75	J/mol×K	979.78	Joback Calculated Property

Similar Compounds

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

Sources

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

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