Chemical Properties of Isonipecotic acid, n-butoxycarbonyl-, octyl ester

InChI

InChI=1S/C19H35NO4/c1-3-5-7-8-9-10-16-23-18(21)17-11-13-20(14-12-17)19(22)24-15-6-4-2/h17H,3-16H2,1-2H3

InChI Key

OLGVWUQHWXCQSV-UHFFFAOYSA-N

Formula

C19H35NO4

SMILES

CCCCCCCCOC(=O)C1CCN(C(=O)OCCCC)CC1

Molecular Weight¹

341.49

• 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°	100.91	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.09		Relay (1.0) Calculated Property
logPoct/wat	4.539		Crippen Calculated Property
McVol	292.570	ml/mol	McGowan Calculated Property
Inp	[2473.00; 2473.00]
Inp	2473.00		NIST
Inp	2473.00		NIST
Tboil	639.44	K	Relay (1.0) Calculated Property
Tfus	276.19	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-butoxycarbonyl-, 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
• McGowan Method
• NIST Webbook

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