Chemical Properties of Scopoletin, O-pentafluoropropionyl-

InChI

InChI=1S/C13H7F5O5/c1-21-8-4-6-2-3-10(19)22-7(6)5-9(8)23-11(20)12(14,15)13(16,17)18/h2-5H,1H3

InChI Key

SZAQXVKWHIHWAK-UHFFFAOYSA-N

Formula

C13H7F5O5

SMILES

COc1cc2ccc(=O)oc2cc1OC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

338.18

• 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	-8.26		Crippen Calculated Property
logPoct/wat	2.905		Crippen Calculated Property
McVol	184.710	ml/mol	McGowan Calculated Property
Inp	[1825.00; 1825.00]
Inp	1825.00		NIST
Inp	1825.00		NIST

Similar Compounds

Find more compounds similar to Scopoletin, O-pentafluoropropionyl-.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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