- InChI
- InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3
- InChI Key
- QJJXOEFWXSQISU-UHFFFAOYSA-N
- Formula
- C19H22N2OS
- SMILES
-
CN(C)CCN1C(=O)CC(c2ccccc2)Sc2c
cccc21 - Molecular Weight1
- 326.46
- CAS
- 5845-26-1
- Other Names
-
- 1,5-Benzothiazepin-4(5H)-one, 5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-phenyl-
- 5-[2-(Dimethylamino)ethyl]-2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one
- Tiazesim
- 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 | 0.6167 | Relay (1.0) Calculated Property | |
| ΔfG° | 308.61 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 68.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 113.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.818 | Crippen Calculated Property | |
| McVol | 258.070 | ml/mol | McGowan Calculated Property |
| Pc | 1771.98 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2595.00; 2595.00] |
|
|
| Inp | 2595.00 | NIST | |
| Inp | 2595.00 | NIST | |
| Tboil | 702.79 | K | Relay (1.0) Calculated Property |
| Tc | 983.21 | K | Relay (1.0) Calculated Property |
| Tfus | 420.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.910 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Thiazesim.
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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