- InChI
- InChI=1S/C21H22N4OS2/c1-23(2)17-9-5-15(6-10-17)13-19-20(26)25(21(27)28-19)22-14-16-7-11-18(12-8-16)24(3)4/h5-14H,1-4H3/b19-13+,22-14+
- InChI Key
- TWESMUXYFSDURT-QTLAEQSKSA-N
- Formula
- C21H22N4OS2
- SMILES
-
CN(C)c1ccc(C=NN2C(=O)C(=Cc3ccc
(N(C)C)cc3)SC2=S)cc1 - Molecular Weight1
- 410.56
- CAS
- 35532-35-5
- 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).
- 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 | 0.8235 | Relay (1.0) Calculated Property | |
| ΔfG° | 445.13 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 359.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 126.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 6.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.054 | Crippen Calculated Property | |
| McVol | 309.660 | ml/mol | McGowan Calculated Property |
| Pc | 1514.89 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 740.35 | K | Relay (1.0) Calculated Property |
| Tc | 1097.06 | K | Relay (1.0) Calculated Property |
| Tfus | 482.29 | K | Relay (1.0) Calculated Property |
| Vc | 1.061 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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