Chemical Properties of l-Isoleucine, n-heptafluorobutyryl-, octyl ester

InChI

InChI=1S/C18H28F7NO3/c1-4-6-7-8-9-10-11-29-14(27)13(12(3)5-2)26-15(28)16(19,20)17(21,22)18(23,24)25/h12-13H,4-11H2,1-3H3,(H,26,28)

InChI Key

VIRRLCOMTMVYSF-UHFFFAOYSA-N

Formula

C18H28F7NO3

SMILES

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

Molecular Weight¹

439.41

• 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).
• 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
ΔfG°	-1532.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-2128.34	kJ/mol	Joback Calculated Property
ΔfusH°	44.13	kJ/mol	Joback Calculated Property
ΔvapH°	67.62	kJ/mol	Joback Calculated Property
log10WS	-6.35		Crippen Calculated Property
logPoct/wat	5.254		Crippen Calculated Property
McVol	295.860	ml/mol	McGowan Calculated Property
Pc	1063.79	kPa	Joback Calculated Property
Inp	[1755.00; 1755.00]
Inp	1755.00		NIST
Inp	1755.00		NIST
Tboil	775.89	K	Joback Calculated Property
Tc	951.43	K	Joback Calculated Property
Tfus	448.76	K	Joback Calculated Property
Vc	1.190	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[939.82; 1018.99]	J/mol×K	[775.89; 951.43]
Cp,gas	939.82	J/mol×K	775.89	Joback Calculated Property
Cp,gas	955.13	J/mol×K	805.15	Joback Calculated Property
Cp,gas	969.51	J/mol×K	834.40	Joback Calculated Property
Cp,gas	983.03	J/mol×K	863.66	Joback Calculated Property
Cp,gas	995.74	J/mol×K	892.91	Joback Calculated Property
Cp,gas	1007.71	J/mol×K	922.17	Joback Calculated Property
Cp,gas	1018.99	J/mol×K	951.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Isoleucine, n-heptafluorobutyryl-, octyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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