Chemical Properties of Isonipecotic acid, N-methoxycarbonyl-, hexyl ester

InChI

InChI=1S/C14H25NO4/c1-3-4-5-6-11-19-13(16)12-7-9-15(10-8-12)14(17)18-2/h12H,3-11H2,1-2H3

InChI Key

WJBNPQUJFZJECE-UHFFFAOYSA-N

Formula

C14H25NO4

SMILES

CCCCCCOC(=O)C1CCN(C(=O)OC)CC1

Molecular Weight¹

271.35

• Δ_vapH° : Enthalpy of vaporization 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
ΔvapH°	86.94	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.42		Relay (1.0) Calculated Property
logPoct/wat	2.588		Crippen Calculated Property
McVol	222.120	ml/mol	McGowan Calculated Property
Inp	[2008.00; 2008.00]
Inp	2008.00		NIST
Inp	2008.00		NIST
Tboil	599.80	K	Relay (1.0) Calculated Property
Tfus	295.15	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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-methoxycarbonyl-, hexyl 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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