- InChI
- InChI=1S/C20H22N2OS/c1-15(23)21-12-6-7-16(13-21)14-22-17-8-2-4-10-19(17)24-20-11-5-3-9-18(20)22/h2-5,8-11,16H,6-7,12-14H2,1H3
- InChI Key
- ROZGHCNCKBTUAX-UHFFFAOYSA-N
- Formula
- C20H22N2OS
- SMILES
-
CC(=O)N1CCCC(CN2c3ccccc3Sc3ccc
cc32)C1 - Molecular Weight1
- 338.47
- 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 | 0.6560 | Relay (... Calculated Property | |
| ΔfG° | 316.91 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -20.93 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 123.21 | kJ/mol | Relay (... Calculated Property |
| IE | 7.14 | eV | Relay (... Calculated Property |
| log10WS | -4.33 | Relay (... Calculated Property | |
| logPoct/wat | 4.548 | Crippen Calculated Property | |
| McVol | 261.300 | ml/mol | McGowan Calculated Property |
| Pc | 1856.45 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2985.00; 2985.00] |
|
|
| Inp | 2985.00 | NIST | |
| Inp | 2985.00 | NIST | |
| Tboil | 742.55 | K | Relay (... Calculated Property |
| Tc | 1031.56 | K | Relay (... Calculated Property |
| Tfus | 396.60 | K | Relay (... Calculated Property |
| Vc | 0.919 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Pecazine M (nor-), 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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