- 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
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.9442 | Relay (1.0) Calculated Property | |
| ΔfG° | -141.73 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -575.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 128.34 | 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 |
| Pc | 1227.74 | kPa | Relay (1.0-beta) 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 |
| Tc | 1026.46 | K | Relay (1.0) Calculated Property |
| Tfus | 396.89 | K | Relay (1.0) Calculated Property |
| Vc | 1.006 | m3/kmol | Relay (1.0) Calculated Property |
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
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