- InChI
- InChI=1S/C22H27N3OS/c1-17(15-23-11-13-24(14-12-23)18(2)26)16-25-19-7-3-5-9-21(19)27-22-10-6-4-8-20(22)25/h3-10,17H,11-16H2,1-2H3
- InChI Key
- IWUDTDLFXWNRAY-UHFFFAOYSA-N
- Formula
- C22H27N3OS
- SMILES
-
CC(=O)N1CCN(CC(C)CN2c3ccccc3Sc
3ccccc32)CC1 - Molecular Weight1
- 381.53
- 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 | 0.7592 | Relay (1.0) Calculated Property | |
| ΔfG° | 373.71 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 5.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 134.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.23 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.089 | Crippen Calculated Property | |
| McVol | 299.460 | ml/mol | McGowan Calculated Property |
| Pc | 1396.75 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 3355.00 | NIST | |
| Tboil | 761.82 | K | Relay (1.0) Calculated Property |
| Tc | 1036.13 | K | Relay (1.0) Calculated Property |
| Tfus | 404.34 | K | Relay (1.0) Calculated Property |
| Vc | 1.061 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Dixyrazine M (N-desalkyl-), monoacetylated.
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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