- InChI
- InChI=1S/C22H22ClN3O4/c1-14(27)30-20-11-17-18(12-19(20)29-2)26(13-15-5-7-16(23)8-6-15)21(24-17)22(28)25-9-3-4-10-25/h5-8,11-12H,3-4,9-10,13H2,1-2H3
- InChI Key
- OSILSPYOLTZLCJ-UHFFFAOYSA-N
- Formula
- C22H22ClN3O4
- SMILES
-
COc1cc2c(cc1OC(C)=O)nc(C(=O)N1
CCCC1)n2Cc1ccc(Cl)cc1 - Molecular Weight1
- 427.88
- 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 | 1.0006 | Relay (1.0) Calculated Property | |
| ΔfG° | 46.48 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -425.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 131.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.79 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.908 | Crippen Calculated Property | |
| McVol | 304.360 | ml/mol | McGowan Calculated Property |
| Pc | 993.72 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 3190.00 | NIST | |
| Tboil | 768.53 | K | Relay (1.0) Calculated Property |
| Tc | 1093.95 | K | Relay (1.0) Calculated Property |
| Tfus | 441.91 | K | Relay (1.0) Calculated Property |
| Vc | 1.128 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Clemizole M (hydroxy-methoxy-oxo), acetylated.
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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