Chemical Properties of Dicumarol Me

InChI

InChI=1S/C21H16O6/c1-24-18-12-7-3-5-9-16(12)26-20(22)14(18)11-15-19(25-2)13-8-4-6-10-17(13)27-21(15)23/h3-10H,11H2,1-2H3

InChI Key

RXKXACHXILQLBF-UHFFFAOYSA-N

Formula

C21H16O6

SMILES

COc1c(Cc2c(OC)c3ccccc3oc2=O)c(=O)oc2ccccc12

Molecular Weight¹

364.35

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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
ΔfH°gas	-533.31	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) Calculated Property
logPoct/wat	3.507		Crippen Calculated Property
McVol	255.530	ml/mol	McGowan Calculated Property
Inp	[3235.00; 3235.00]
Inp	3235.00		NIST
Inp	3235.00		NIST
Tfus	462.30	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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 Dicumarol Me.

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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