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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1817.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.50	kJ/mol	Joback Calculated Property
ΔvapH°	69.52	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.914		Crippen Calculated Property
McVol	221.870	ml/mol	McGowan Calculated Property
Pc	1540.29	kPa	Joback Calculated Property
Inp	[1344.00; 1344.00]
Inp	1344.00		NIST
Inp	1344.00		NIST
Tboil	492.02	K	Relay (1.0) Calculated Property
Tc	640.80	K	Relay (1.0) Calculated Property
Tfus	307.32	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[351.84; 763.93]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-9.08000e-01
Coefficient B			1.56058e+00
Coefficient C			-1.05390e-03
Coefficient D			2.58160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	351.84	J/mol×K	273.00	Calculated Property
Cp,gas	430.72	J/mol×K	353.78	Calculated Property
Cp,gas	499.42	J/mol×K	434.56	Calculated Property
Cp,gas	558.76	J/mol×K	515.33	Calculated Property
Cp,gas	609.55	J/mol×K	596.11	Calculated Property
Cp,gas	652.62	J/mol×K	676.89	Calculated Property
Cp,gas	688.78	J/mol×K	757.67	Calculated Property
Cp,gas	718.84	J/mol×K	838.44	Calculated Property
Cp,gas	743.62	J/mol×K	919.22	Calculated Property
Cp,gas	763.93	J/mol×K	1000.00	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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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