Chemical Properties of l-Leucine, n-pentafluoropropionyl-, undecyl ester

InChI

InChI=1S/C20H34F5NO3/c1-4-5-6-7-8-9-10-11-12-13-29-17(27)16(14-15(2)3)26-18(28)19(21,22)20(23,24)25/h15-16H,4-14H2,1-3H3,(H,26,28)

InChI Key

IBAIABOQWZCHDE-UHFFFAOYSA-N

Formula

C20H34F5NO3

SMILES

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

Molecular Weight¹

431.48

• 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°	52.15	kJ/mol	Joback Calculated Property
log10WS	-6.62		Relay (1.0) Calculated Property
logPoct/wat	5.789		Crippen Calculated Property
McVol	320.500	ml/mol	McGowan Calculated Property
Inp	[2008.00; 2008.00]
Inp	2008.00		NIST
Inp	2008.00		NIST
Tboil	577.72	K	Relay (1.0) Calculated Property
Tfus	319.72	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	[500.65; 1124.53]	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			-5.58900e+00
Coefficient B			2.21966e+00
Coefficient C			-1.43150e-03
Coefficient D			3.41960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	500.65	J/mol×K	273.00	Calculated Property
Cp,gas	615.65	J/mol×K	353.78	Calculated Property
Cp,gas	716.72	J/mol×K	434.56	Calculated Property
Cp,gas	804.91	J/mol×K	515.33	Calculated Property
Cp,gas	881.33	J/mol×K	596.11	Calculated Property
Cp,gas	947.05	J/mol×K	676.89	Calculated Property
Cp,gas	1003.14	J/mol×K	757.67	Calculated Property
Cp,gas	1050.70	J/mol×K	838.44	Calculated Property
Cp,gas	1090.80	J/mol×K	919.22	Calculated Property
Cp,gas	1124.53	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to l-Leucine, n-pentafluoropropionyl-, undecyl 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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