- InChI
- InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
- InChI Key
- OTSBKHHWSQYEHK-UHFFFAOYSA-N
- Formula
- C7H8N4O3
- SMILES
-
Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c
1=O - Molecular Weight1
- 196.16
- CAS
- 944-73-0
- Other Names
-
- Uric acid, 1,3-dimethyl-
- Ba 2751
- Oxytheophylline
- 1,3-Dimethyluric acid
- 7,9-dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.7051 | Relay (1.0) Calculated Property | |
| ΔfG° | 10.57 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -398.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 115.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | -2.710 | Crippen Calculated Property | |
| McVol | 128.100 | ml/mol | McGowan Calculated Property |
| Pc | 4903.41 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2052.00; 2052.00] |
|
|
| Inp | 2052.00 | NIST | |
| Inp | 2052.00 | NIST | |
| Tboil | 623.74 | K | Relay (1.0) Calculated Property |
| Tc | 962.12 | K | Relay (1.0) Calculated Property |
| Tfus | 594.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.501 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-.
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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