- InChI
- InChI=1S/C17H26N6S/c24-17-22(13-20-7-3-1-4-8-20)15-11-18-12-19-16(15)23(17)14-21-9-5-2-6-10-21/h11-12H,1-10,13-14H2
- InChI Key
- CLIBGAKCPFAFDU-UHFFFAOYSA-N
- Formula
- C17H26N6S
- SMILES
-
S=c1n(CN2CCCCC2)c2cncnc2n1CN1C
CCCC1 - Molecular Weight1
- 346.49
- 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 | 0.7529 | Relay (... Calculated Property | |
| ΔfG° | 573.77 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 155.21 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 130.44 | kJ/mol | Relay (... Calculated Property |
| IE | 8.05 | eV | Relay (... Calculated Property |
| log10WS | -2.88 | Relay (... Calculated Property | |
| logPoct/wat | 2.849 | Crippen Calculated Property | |
| McVol | 265.980 | ml/mol | McGowan Calculated Property |
| Pc | 1506.12 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 718.64 | K | Relay (... Calculated Property |
| Tc | 1051.84 | K | Relay (... Calculated Property |
| Tfus | 462.64 | K | Relay (... Calculated Property |
| Vc | 0.996 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Purine-8(9h)-thione, 7,9-bis-(piperidinomethyl)-.
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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