Chemical Properties of 7-O-Prenylumbelliferone

InChI

InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3

InChI Key

SMHJTSOVVRGDEO-UHFFFAOYSA-N

Formula

C14H14O3

SMILES

CC(C)=CCOc1ccc2ccc(=O)oc2c1

Molecular Weight¹

230.26

• IE : Ionization energy (eV).
• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.27	eV	Relay (1.0) Calculated Property
log10WS	-4.23		Relay (1.0) Calculated Property
logPoct/wat	3.138		Crippen Calculated Property
McVol	178.210	ml/mol	McGowan Calculated Property
Inp	[2130.00; 2142.40]
Inp	2130.00		NIST
Inp	2142.40		NIST
Inp	2130.00		NIST
Inp	2142.40		NIST
Tfus	335.95	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 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 7-O-Prenylumbelliferone.

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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