- InChI
- InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
- InChI Key
- RYIGNEOBDRVTHA-UHFFFAOYSA-N
- Formula
- C7H7ClN4O2
- SMILES
- Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
- Molecular Weight1
- 214.61
- CAS
- 85-18-7
- Other Names
-
- 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-
- Theophylline, 8-chloro-
- 1,3-Dimethyl-8-chloroxanthine
- 8-Chlorotheophyline
- 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 | 0.6332 | Relay (1.0) Calculated Property | |
| ΔfG° | 143.76 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -237.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 94.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.868 | Crippen Calculated Property | |
| McVol | 134.470 | ml/mol | McGowan Calculated Property |
| Pc | 4498.66 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 599.92 | K | Relay (1.0) Calculated Property |
| Tc | 921.96 | K | Relay (1.0) Calculated Property |
| Tfus | 591.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.529 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 8-Chlorotheophylline.
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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