Chemical Properties of Isonipecotic acid, N-isobutoxycarbonyl-, nonyl ester

InChI

InChI=1S/C20H37NO4/c1-4-5-6-7-8-9-10-15-24-19(22)18-11-13-21(14-12-18)20(23)25-16-17(2)3/h17-18H,4-16H2,1-3H3

InChI Key

WOGFSXHUCSPDFQ-UHFFFAOYSA-N

Formula

C20H37NO4

SMILES

CCCCCCCCCOC(=O)C1CCN(C(=O)OCC(C)C)CC1

Molecular Weight¹

355.51

• 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
log10WS	-4.42		Relay (1.0) Calculated Property
logPoct/wat	4.785		Crippen Calculated Property
McVol	306.660	ml/mol	McGowan Calculated Property
Inp	[2526.00; 2526.00]
Inp	2526.00		NIST
Inp	2526.00		NIST
Tboil	648.88	K	Relay (1.0) Calculated Property
Tfus	287.86	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.

Similar Compounds

Find more compounds similar to Isonipecotic acid, N-isobutoxycarbonyl-, nonyl 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
• McGowan Method
• NIST Webbook

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