- InChI
- InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)
- InChI Key
- VNSFICAUILKARD-UHFFFAOYSA-N
- Formula
- C4H5ClN4
- SMILES
- N=c1[nH]cnc(Cl)c1N
- Molecular Weight1
- 144.56
- CAS
- 4316-98-7
- Other Names
-
- 6-chloropyrimidine-4,5-diamine
- 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 | 0.5555 | Relay (1.0) Calculated Property | |
| ΔfG° | 263.29 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 125.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 84.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.357 | Crippen Calculated Property | |
| McVol | 95.620 | ml/mol | McGowan Calculated Property |
| Pc | 5908.43 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 591.08 | K | Relay (1.0) Calculated Property |
| Tc | 889.99 | K | Relay (1.0) Calculated Property |
| Tfus | 561.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.320 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Pyrimidine, 4,5-diamino-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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