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

InChI

InChI=1S/C22H41NO4/c1-3-5-7-8-9-10-11-12-13-19-26-21(24)20-14-16-23(17-15-20)22(25)27-18-6-4-2/h20H,3-19H2,1-2H3

InChI Key

MPSDLNDWIVSWQV-UHFFFAOYSA-N

Formula

C22H41NO4

SMILES

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

Molecular Weight¹

383.57

• 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°	112.70	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.07		Relay (1.0) Calculated Property
logPoct/wat	5.709		Crippen Calculated Property
McVol	334.840	ml/mol	McGowan Calculated Property
Inp	[2791.00; 2791.00]
Inp	2791.00		NIST
Inp	2791.00		NIST
Tboil	659.05	K	Relay (1.0) Calculated Property
Tfus	287.07	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-, undecyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.