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

InChI

InChI=1S/C12H21NO4/c1-3-4-9-17-11(14)10-5-7-13(8-6-10)12(15)16-2/h10H,3-9H2,1-2H3

InChI Key

PMQPLWYMKRTYCR-UHFFFAOYSA-N

Formula

C12H21NO4

SMILES

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

Molecular Weight¹

243.30

• 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
logPoct/wat	1.808		Crippen Calculated Property
McVol	193.940	ml/mol	McGowan Calculated Property
Inp	[1804.00; 1804.00]
Inp	1804.00		NIST
Inp	1804.00		NIST
Tboil	582.28	K	Relay (1.0) Calculated Property
Tfus	288.23	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, 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.

Similar Compounds

Find more compounds similar to Isonipecotic acid, N-methoxycarbonyl-, butyl 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

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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