- InChI
- InChI=1S/C14H10N4O3S/c1-21-12-7-11(20)13(8-10(12)19)22-14-15-16-17-18(14)9-5-3-2-4-6-9/h2-8H,1H3
- InChI Key
- CGRQOOHXEFZOLT-UHFFFAOYSA-N
- Formula
- C14H10N4O3S
- SMILES
-
COC1=CC(=O)C(Sc2nnnn2-c2ccccc2
)=CC1=O - Molecular Weight1
- 314.32
- CAS
- 95980-60-2
- 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 | 0.6635 | Relay (1.0) Calculated Property | |
| ΔfG° | 261.84 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 226.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 121.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.320 | Crippen Calculated Property | |
| McVol | 210.720 | ml/mol | McGowan Calculated Property |
| Pc | 3301.96 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 671.75 | K | Relay (1.0) Calculated Property |
| Tc | 1003.52 | K | Relay (1.0) Calculated Property |
| Tfus | 436.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.754 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 5-Methoxy-2(1-phenyl-5-mercaptotetrazole)-quinone.
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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