- InChI
- InChI=1S/C12H9ClN4O/c13-10-9-11(15-7-14-10)17(12(18)16-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,18)
- InChI Key
- URBCXJFWJSOASL-UHFFFAOYSA-N
- Formula
- C12H9ClN4O
- SMILES
-
O=c1[nH]c2c(Cl)ncnc2n1Cc1ccccc
1 - Molecular Weight1
- 260.68
- CAS
- 21266-37-5
- 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 | 0.6400 | Relay (1.0) Calculated Property | |
| ΔfG° | 350.17 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 119.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 108.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.339 | Crippen Calculated Property | |
| McVol | 175.290 | ml/mol | McGowan Calculated Property |
| Pc | 4144.97 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 655.15 | K | Relay (1.0) Calculated Property |
| Tc | 1029.19 | K | Relay (1.0) Calculated Property |
| Tfus | 512.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.659 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Purin-8(9h)-one, 9-benzyl-6-chloro-.
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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