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

InChI

InChI=1S/C13H20F5NO3/c1-5-8(4)9(10(20)22-6-7(2)3)19-11(21)12(14,15)13(16,17)18/h7-9H,5-6H2,1-4H3,(H,19,21)

InChI Key

ASHLEKATHZTOSX-UHFFFAOYSA-N

Formula

C13H20F5NO3

SMILES

CCC(C)C(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCC(C)C

Molecular Weight¹

333.29

• 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	0.6431		Relay (... Calculated Property
ΔfG°	-1190.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-1817.37	kJ/mol	Relay (... Calculated Property
ΔfusH°	28.91	kJ/mol	Joback Calculated Property
ΔvapH°	68.54	kJ/mol	Relay (... Calculated Property
IE	9.61	eV	Relay (... Calculated Property
log10WS	-4.26		Relay (... Calculated Property
logPoct/wat	2.914		Crippen Calculated Property
McVol	221.870	ml/mol	McGowan Calculated Property
Pc	1591.08	kPa	Joback Calculated Property
Inp	[1344.00; 1344.00]
Inp	1344.00		NIST
Inp	1344.00		NIST
Tboil	492.02	K	Relay (... Calculated Property
Tc	636.81	K	Relay (... Calculated Property
Tfus	309.55	K	Relay (... Calculated Property
Vc	0.791	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[643.89; 716.13]	J/mol×K	[665.74; 837.48]
Cp,gas	643.89	J/mol×K	665.74	Joback Calculated Property
Cp,gas	657.84	J/mol×K	694.36	Joback Calculated Property
Cp,gas	670.98	J/mol×K	722.99	Joback Calculated Property
Cp,gas	683.35	J/mol×K	751.61	Joback Calculated Property
Cp,gas	694.97	J/mol×K	780.23	Joback Calculated Property
Cp,gas	705.89	J/mol×K	808.86	Joback Calculated Property
Cp,gas	716.13	J/mol×K	837.48	Joback Calculated Property

Similar Compounds

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

Sources

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

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