- InChI
- InChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12)
- InChI Key
- XPTCECRKQRKFLH-UHFFFAOYSA-N
- Formula
- C5HCl3N4
- SMILES
- Clc1nc(Cl)c2[nH]c(Cl)nc2n1
- Molecular Weight1
- 223.45
- CAS
- 2562-52-9
- Other Names
-
- 2,6,8-trichloropurine
- 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 | 0.4975 | Relay (1.0) Calculated Property | |
| ΔfG° | 281.21 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 132.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 86.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.831 | Crippen Calculated Property | |
| McVol | 119.030 | ml/mol | McGowan Calculated Property |
| Pc | 5357.30 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 571.08 | K | Relay (1.0) Calculated Property |
| Tc | 901.87 | K | Relay (1.0) Calculated Property |
| Tfus | 549.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.458 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Purine, 2,6,8-trichloro-.
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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