Chemical Properties of Allobarbital perbutylated

InChI

InChI=1S/C18H28N2O3/c1-5-9-13-19-15(21)18(11-7-3,12-8-4)16(22)20(17(19)23)14-10-6-2/h7-8H,3-6,9-14H2,1-2H3

InChI Key

KDKNPSYYGLUITQ-UHFFFAOYSA-N

Formula

C18H28N2O3

SMILES

C=CCC1(CC=C)C(=O)N(CCCC)C(=O)N(CCCC)C1=O

Molecular Weight¹

320.43

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

Physical Properties

Property	Value	Unit	Source
log10WS	-3.60		Relay (1.0) Calculated Property
logPoct/wat	3.516		Crippen Calculated Property
McVol	269.690	ml/mol	McGowan Calculated Property
Inp	[1894.00; 1910.00]
Inp	1894.00		NIST
Inp	1894.00		NIST
Inp	1895.00		NIST
Inp	1910.00		NIST
Inp	1894.00		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 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 Allobarbital perbutylated.

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

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