- InChI
- InChI=1S/C10H15N5S/c1-3-4-5-11-8-7-9(13-6-12-7)15-10(14-8)16-2/h6H,3-5H2,1-2H3,(H2,11,12,13,14,15)
- InChI Key
- YEZACIOSMXFXIA-UHFFFAOYSA-N
- Formula
- C10H15N5S
- SMILES
- CCCCNc1nc(SC)nc2nc[nH]c12
- Molecular Weight1
- 237.32
- CAS
- 104294-77-1
- 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 | 0.6460 | Relay (1.0) Calculated Property | |
| ΔfG° | 387.78 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 154.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 107.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.805 | Crippen Calculated Property | |
| McVol | 179.090 | ml/mol | McGowan Calculated Property |
| Pc | 3574.67 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 630.64 | K | Relay (1.0) Calculated Property |
| Tc | 936.51 | K | Relay (1.0) Calculated Property |
| Tfus | 427.02 | K | Relay (1.0) Calculated Property |
| Vc | 0.657 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Purine, 6-butylamino-2-methylthio-.
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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