- InChI
- InChI=1S/C8H15N5S/c1-12(2)6-9-7(13(3)4)11-8(10-6)14-5/h1-5H3
- InChI Key
- PRLMFHYBTOQSLN-UHFFFAOYSA-N
- Formula
- C8H15N5S
- SMILES
- CSc1nc(N(C)C)nc(N(C)C)n1
- Molecular Weight1
- 213.31
- 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 | 0.5648 | Relay (1.0) Calculated Property | |
| ΔfG° | 420.69 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 149.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 91.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.29 | eV | Relay (1.0) Calculated Property |
| log10WS | [-2.68; -2.68] |
|
|
| log10WS | -2.68 | Aq. Solubility Prediction | |
| log10WS | -2.68 | Estimated Solubility | |
| logPoct/wat | 0.725 | Crippen Calculated Property | |
| McVol | 166.070 | ml/mol | McGowan Calculated Property |
| Pc | 3008.13 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 543.03 | K | Relay (1.0) Calculated Property |
| Tc | 790.65 | K | Relay (1.0) Calculated Property |
| Tfus | 355.65 | K | Aq. Solubility Prediction |
| Vc | 0.635 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Simetryn.
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
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
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