Chemical Properties of L-Leucine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, octyl ester

InChI

InChI=1S/C20H35NO4/c1-6-8-10-11-12-13-15-24-19(22)18(16-17(3)4)21(5)20(23)25-14-9-7-2/h2,17-18H,6,8-16H2,1,3-5H3/t18-/m0/s1

InChI Key

NYZLDZIIGCQPKA-SFHVURJKSA-N

Formula

C20H35NO4

SMILES

C#CCCOC(=O)N(C)[C@@H](CC(C)C)C(=O)OCCCCCCCC

Molecular Weight¹

353.50

• 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°	55.24	kJ/mol	Joback Calculated Property
log10WS	-4.63		Relay (1.0) Calculated Property
logPoct/wat	4.397		Crippen Calculated Property
McVol	308.920	ml/mol	McGowan Calculated Property
Inp	[2163.00; 2163.00]
Inp	2163.00		NIST
Inp	2163.00		NIST
Tboil	639.56	K	Relay (1.0) Calculated Property
Tfus	286.99	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	[466.13; 1048.79]	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			3.52500e+01
Coefficient B			1.83608e+00
Coefficient C			-9.89930e-04
Coefficient D			1.67390e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	466.13	J/mol×K	273.00	Calculated Property
Cp,gas	568.33	J/mol×K	353.78	Calculated Property
Cp,gas	659.93	J/mol×K	434.56	Calculated Property
Cp,gas	741.46	J/mol×K	515.33	Calculated Property
Cp,gas	813.45	J/mol×K	596.11	Calculated Property
Cp,gas	876.42	J/mol×K	676.89	Calculated Property
Cp,gas	930.91	J/mol×K	757.67	Calculated Property
Cp,gas	977.45	J/mol×K	838.44	Calculated Property
Cp,gas	1016.57	J/mol×K	919.22	Calculated Property
Cp,gas	1048.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Leucine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, octyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.