Chemical Properties of Jacoline (CAS 480-76-2)

InChI

InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3

InChI Key

FMWJEBGSMAOQNN-UHFFFAOYSA-N

Formula

C18H27NO7

SMILES

CC1CC(O)(C(C)O)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23

Molecular Weight¹

369.41

CAS

480-76-2

• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
logPoct/wat	-0.642		Crippen Calculated Property
McVol	270.070	ml/mol	McGowan Calculated Property
Inp	[2485.00; 2535.00]
Inp	2508.00		NIST
Inp	2485.00		NIST
Inp	2488.00		NIST
Inp	Outlier 2535.00		NIST
Inp	2488.00		NIST
Inp	2488.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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 Jacoline.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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