Chemical Properties of Ipanguline D1

InChI

InChI=1S/C12H21NO3/c1-2-3-11(15)16-8-9-4-6-13-7-5-10(14)12(9)13/h9-10,12,14H,2-8H2,1H3/t9-,10-,12?/m1/s1

InChI Key

XHOXLWVKPKHLFN-HVFQMFNGSA-N

Formula

C12H21NO3

SMILES

CCCC(=O)OC[C@H]1CCN2CC[C@@H](O)C12

Molecular Weight¹

227.30

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-591.38	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	98.01	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	0.785		Crippen Calculated Property
McVol	181.510	ml/mol	McGowan Calculated Property
Inp	[1703.00; 1703.00]
Inp	1703.00		NIST
Inp	1703.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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 Ipanguline D1.

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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