Chemical Properties of Isonipecotic acid, N-(3-chloropropionyl)-, tridecyl ester

InChI

InChI=1S/C22H40ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-27-22(26)20-14-17-24(18-15-20)21(25)13-16-23/h20H,2-19H2,1H3

InChI Key

JUGKDPCQHIHHCP-UHFFFAOYSA-N

Formula

C22H40ClNO3

SMILES

CCCCCCCCCCCCCOC(=O)C1CCN(C(=O)CCCl)CC1

Molecular Weight¹

402.01

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-875.09	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	114.60	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.708		Crippen Calculated Property
McVol	341.210	ml/mol	McGowan Calculated Property
Inp	[3046.00; 3046.00]
Inp	3046.00		NIST
Inp	3046.00		NIST
Tfus	339.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, 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-(3-chloropropionyl)-, tridecyl 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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