Chemical Properties of R,S-4'-methyl-.alpha.-pyrrolidinohexanophenone-M (di-HO-), 2AC

InChI

InChI=1S/C21H29NO5/c1-5-6-9-18(22-10-7-8-11-22)21(25)17-13-19(26-15(3)23)14(2)12-20(17)27-16(4)24/h12-13,18H,5-11H2,1-4H3

InChI Key

JUFGHRHVZXFOBJ-UHFFFAOYSA-N

Formula

C21H29NO5

SMILES

CCCCC(C(=O)c1cc(OC(C)=O)c(C)cc1OC(C)=O)N1CCCC1

Molecular Weight¹

375.46

• 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	3.683		Crippen Calculated Property
McVol	298.560	ml/mol	McGowan Calculated Property
Inp	[2595.00; 2600.00]
Inp	2595.00		NIST
Inp	2600.00		NIST
Inp	2595.00		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 R,S-4'-methyl-.alpha.-pyrrolidinohexanophenone-M (di-HO-), 2AC.

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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