- InChI
- InChI=1S/C20H22N2O2S/c23-25(24)19-7-3-1-5-17(19)22(18-6-2-4-8-20(18)25)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
- InChI Key
- XPKWOPYSZJPRLJ-UHFFFAOYSA-N
- Formula
- C20H22N2O2S
- SMILES
-
O=S1(=O)c2ccccc2N(CC2CN3CCC2CC
3)c2ccccc21 - Molecular Weight1
- 354.47
- 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 | 0.7277 | Relay (1.0) Calculated Property | |
| ΔfG° | 170.17 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -83.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 142.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.313 | Crippen Calculated Property | |
| McVol | 260.610 | ml/mol | McGowan Calculated Property |
| Pc | 1699.94 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3250.00; 3250.00] |
|
|
| Inp | 3250.00 | NIST | |
| Inp | 3250.00 | NIST | |
| Tboil | 770.90 | K | Relay (1.0) Calculated Property |
| Tc | 1106.15 | K | Relay (1.0) Calculated Property |
| Tfus | 496.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.942 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Mequitazine M (sulfone).
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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