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

InChI

InChI=1S/C20H32F7NO3/c1-4-6-7-8-9-10-11-12-13-31-16(29)15(14(3)5-2)28-17(30)18(21,22)19(23,24)20(25,26)27/h14-15H,4-13H2,1-3H3,(H,28,30)

InChI Key

NLXPXTFAQNQCDG-UHFFFAOYSA-N

Formula

C20H32F7NO3

SMILES

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

Molecular Weight¹

467.46

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	50.89	kJ/mol	Joback Calculated Property
log10WS	-6.89		Relay (1.0) Calculated Property
logPoct/wat	6.034		Crippen Calculated Property
McVol	324.040	ml/mol	McGowan Calculated Property
Inp	[1945.00; 1945.00]
Inp	1945.00		NIST
Inp	1945.00		NIST
Tboil	572.68	K	Relay (1.0) Calculated Property
Tfus	307.41	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[515.58; 1140.14]	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			-1.78800e+01
Coefficient B			2.36906e+00
Coefficient C			-1.63610e-03
Coefficient D			4.25060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	515.58	J/mol×K	273.00	Calculated Property
Cp,gas	634.29	J/mol×K	353.78	Calculated Property
Cp,gas	737.53	J/mol×K	434.56	Calculated Property
Cp,gas	826.65	J/mol×K	515.33	Calculated Property
Cp,gas	903.00	J/mol×K	596.11	Calculated Property
Cp,gas	967.91	J/mol×K	676.89	Calculated Property
Cp,gas	1022.74	J/mol×K	757.67	Calculated Property
Cp,gas	1068.82	J/mol×K	838.44	Calculated Property
Cp,gas	1107.51	J/mol×K	919.22	Calculated Property
Cp,gas	1140.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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