Chemical Properties of 6-Iodocoumarin

InChI

InChI=1S/C9H5IO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H

InChI Key

JMTPGBQVDFBWFT-UHFFFAOYSA-N

Formula

C9H5IO2

SMILES

O=c1ccc2cc(I)ccc2o1

Molecular Weight¹

272.04

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-90.42	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	-3.89		Relay (1.0) Calculated Property
logPoct/wat	2.398		Crippen Calculated Property
McVol	132.010	ml/mol	McGowan Calculated Property
Inp	[1805.00; 1859.00]
Inp	1805.00		NIST
Inp	1818.00		NIST
Inp	1859.00		NIST
Tboil	622.88	K	Relay (1.0) Calculated Property
Tfus	402.28	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 6-Iodocoumarin.

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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