- InChI
- InChI=1S/C12H9ClN4S/c13-9-4-2-1-3-8(9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)
- InChI Key
- ZITSATWAZDKOBF-UHFFFAOYSA-N
- Formula
- C12H9ClN4S
- SMILES
- Clc1ccccc1CSc1ncnc2nc[nH]c12
- Molecular Weight1
- 276.75
- CAS
- 5069-68-1
- 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 | 0.5522 | Relay (1.0) Calculated Property | |
| ΔfG° | 435.44 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 310.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 117.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.60 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.817 | Crippen Calculated Property | |
| McVol | 185.770 | ml/mol | McGowan Calculated Property |
| Pc | 4406.84 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 671.64 | K | Relay (1.0) Calculated Property |
| Tc | 1036.97 | K | Relay (1.0) Calculated Property |
| Tfus | 466.54 | K | Relay (1.0) Calculated Property |
| Vc | 0.677 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Purine, 6-(o-chlorobenzyl thio)-.
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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