- InChI
- InChI=1S/C9H9ClN4O2/c1-2-16-6(15)3-14-5-13-7-8(10)11-4-12-9(7)14/h4-5H,2-3H2,1H3
- InChI Key
- SDXBMVLGZYCKFJ-UHFFFAOYSA-N
- Formula
- C9H9ClN4O2
- SMILES
- CCOC(=O)Cn1cnc2c(Cl)ncnc21
- Molecular Weight1
- 240.65
- CAS
- 56791-59-4
- 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 | 0.6370 | Relay (1.0) Calculated Property | |
| ΔfG° | 117.64 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -157.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 87.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.86 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.043 | Crippen Calculated Property | |
| McVol | 158.350 | ml/mol | McGowan Calculated Property |
| Pc | 3159.11 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 600.65 | K | Relay (1.0) Calculated Property |
| Tc | 895.24 | K | Relay (1.0) Calculated Property |
| Tfus | 408.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.611 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 9H-purine-9-acetic acid, 6-chloro-, ethyl ester.
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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