Chemical Properties of Indometacin, hydroxy, bis-methylated

InChI

InChI=1S/C21H21NO5/c1-13-17(12-20(23)27-4)18-11-16(26-3)9-10-19(18)22(13)21(24)14-5-7-15(25-2)8-6-14/h5-11H,12H2,1-4H3

InChI Key

RKLGIVJTQSFHOH-UHFFFAOYSA-N

Formula

C21H21NO5

SMILES

COC(=O)Cc1c(C)n(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc12

Molecular Weight¹

367.40

Other Names

• Hydroxyindomethacin, bis-methylated

• 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	-575.40	kJ/mol	Relay (1.0) Calculated Property
IE	7.43	eV	Relay (1.0) Calculated Property
log10WS	-4.42		Relay (1.0) Calculated Property
logPoct/wat	3.371		Crippen Calculated Property
McVol	274.800	ml/mol	McGowan Calculated Property
Inp	[2880.00; 2880.00]
Inp	2880.00		NIST
Inp	2880.00		NIST
Inp	2880.00		NIST
Tboil	728.54	K	Relay (1.0) Calculated Property
Tfus	385.04	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 Indometacin, hydroxy, bis-methylated.

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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