Chemical Properties of D-Alanine, N-neopentyloxycarbonyl-, isohexyl ester

InChI

InChI=1S/C15H29NO4/c1-11(2)8-7-9-19-13(17)12(3)16-14(18)20-10-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,16,18)

InChI Key

QOFOSMUMEOVLLS-UHFFFAOYSA-N

Formula

C15H29NO4

SMILES

CC(C)CCCOC(=O)C(C)NC(=O)OCC(C)(C)C

Molecular Weight¹

287.40

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.98	kJ/mol	Joback Calculated Property
logPoct/wat	3.127		Crippen Calculated Property
McVol	247.070	ml/mol	McGowan Calculated Property
Inp	[1799.00; 1799.00]
Inp	1799.00		NIST
Inp	1799.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, 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	[370.46; 848.84]	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			1.10240e+01
Coefficient B			1.53312e+00
Coefficient C			-8.29800e-04
Coefficient D			1.34500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	370.46	J/mol×K	273.00	Calculated Property
Cp,gas	455.51	J/mol×K	353.78	Calculated Property
Cp,gas	531.59	J/mol×K	434.56	Calculated Property
Cp,gas	599.13	J/mol×K	515.33	Calculated Property
Cp,gas	658.56	J/mol×K	596.11	Calculated Property
Cp,gas	710.29	J/mol×K	676.89	Calculated Property
Cp,gas	754.76	J/mol×K	757.67	Calculated Property
Cp,gas	792.40	J/mol×K	838.44	Calculated Property
Cp,gas	823.61	J/mol×K	919.22	Calculated Property
Cp,gas	848.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-neopentyloxycarbonyl-, isohexyl 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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