- InChI
- InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
- InChI Key
- MVOYJPOZRLFTCP-UHFFFAOYSA-N
- Formula
- C6H6N4O2
- SMILES
- Cn1c(=O)[nH]c2nc[nH]c2c1=O
- Molecular Weight1
- 166.14
- CAS
- 6136-37-4
- Other Names
-
- Xanthine, 1-methyl-
- 1-Methylxanthine
- 2,6-Dihydroxy-1-methylpurine
- 3,7-dihydro-1-methyl-1H-purine-2,6-dione
- 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 | 0.5979 | Relay (1.0) Calculated Property | |
| ΔfG° | 107.97 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -178.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 103.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | -2.014 | Crippen Calculated Property | |
| McVol | 108.140 | ml/mol | McGowan Calculated Property |
| Pc | 5696.63 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 622.73 | K | Relay (1.0) Calculated Property |
| Tc | 940.31 | K | Relay (1.0) Calculated Property |
| Tfus | 600.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.421 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-.
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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