- InChI
- InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
- InChI Key
- ZFXYFBGIUFBOJW-UHFFFAOYSA-N
- Formula
- C7H8N4O2
- SMILES
- Cn1c(=O)c2[nH]cnc2n(C)c1=O
- Molecular Weight1
- 180.16
- CAS
- 58-55-9
- Other Names
-
- 1,3-Dimethylxanthine (theophylline)
- 1,3-dimethylxanthine
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
- 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- Accurbron
- Acet-theocin
- Aerobin
- Aerolate III
- Diffumal
- Diphyllin
- Doraphyllin
- Duraphyl
- Elixex
- Elixicon
- Elixophyllin
- Elixophylline
- Euphylline
- GS 2591A
- Lanophyllin
- Liquophylline
- Maphylline
- Medaphyllin
- NSC 2066
- Nuelin
- Optiphyllin
- Parkophyllin
- Physpa
- Pseudotheophylline
- PulmiDur
- Purine-2,6(1H,3H)-dione, 1,3-dimethyl-
- Quibron T/SR
- Respbid
- Slo-Bid
- Slo-phyllin
- Solosin
- Synophylate-L.A. Cenules
- Tefamin
- Telbans
- Teocen 200
- Teofilina
- Teofyllamin
- Teolair
- Teonova
- Theacitin
- Theal tabl.
- Theo-11
- Theo-Dur
- Theocin
- Theocontin
- Theodel
- Theofol
- Theograd
- Theolair
- Theolix
- Theona P
- Theopek
- Theophyl-225
- Theophyline
- Theophyllin
- Theophylline, anhydrous
- Theovent
- Unicontin CR
- Unifyl
- Uniphyl
- Uniphyllin
- X 115
- Xanthine, 1,3-dimethyl-
- Xanthium
- Xantivent
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Psub : Sublimation 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 | 0.6187 | Relay (1.0) Calculated Property | |
| ΔfG° | 151.54 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -199.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔsubH° | 135.00 | kJ/mol | NIST |
| ΔvapH° | 94.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | -1.522 | Crippen Calculated Property | |
| McVol | 122.230 | ml/mol | McGowan Calculated Property |
| Pc | 4834.66 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1900.00; 1990.00] |
|
|
| Inp | 1909.00 | NIST | |
| Inp | 1904.00 | NIST | |
| Inp | 1923.00 | NIST | |
| Inp | 1962.00 | NIST | |
| Inp | 1947.00 | NIST | |
| Inp | Outlier 1990.00 | NIST | |
| Inp | 1900.00 | NIST | |
| Inp | 1917.00 | NIST | |
| Inp | 1917.00 | NIST | |
| Inp | 1917.00 | NIST | |
| Inp | 1900.00 | NIST | |
| Inp | 1921.00 | NIST | |
| Inp | 1917.00 | NIST | |
| Inp | 1917.00 | NIST | |
| Tboil | 611.62 | K | Relay (1.0) Calculated Property |
| Tc | 918.43 | K | Relay (1.0) Calculated Property |
| Tfus | [544.50; 545.18] | K |
|
| Tfus | 544.50 | K | The physicochemical properties and solubility of pharmaceuticals - Methyl xanthines |
| Tfus | 545.18 | K | Measurement and Correlation of Solubility of Theobromine, Theophylline, and Caffeine in Water and Organic Solvents at Various Temperatures |
| Tfus | 544.70 ± 0.50 | K | NIST |
| Vc | 0.489 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
Similar Compounds
Find more compounds similar to Theophylline.
Mixtures
- Theophylline + Water
- Ethanol + Theophylline
- 1-Octanol + Theophylline
- Theophylline + Methyl Alcohol
- 1-Propanol + Theophylline
- Ethyl Acetate + Theophylline
- Acetone + Theophylline
- Magnesium chloride + Theophylline + Water
- sodium chloride + Theophylline + Water
- Theophylline + Methyl Alcohol + Water
- Isopropyl Alcohol + Theophylline + Water
- Isopropyl Alcohol + Theophylline
- Carbon dioxide + Theophylline
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
- Equilibrium partitioning of drug molecules between aqueous and amino acid ester-based ionic liquids
- The physicochemical properties and solubility of pharmaceuticals - Methyl xanthines
- Fast scanning calorimetry: Sublimation thermodynamics of low volatile and thermally unstable compounds
- Volumetric, Viscometric and Spectroscopic Approach to Study the Solvation Behavior of Xanthine Drugs in Aqueous Solutions of NaCl at T = 288.15 318.15 K and at p = 101.325 kPa
- Measurement and Correlation of Solubility of Theobromine, Theophylline, and Caffeine in Water and Organic Solvents at Various Temperatures
- Volumetric, Viscometric, and 1H NMR Studies on Caffeine, Theophylline, and Theobromine in Aqueous Solutions of MgCl2 at Temperatures T = (288.15 to 318.15) K and at Pressure p = 101.3 kPa
- Solubility and Data Correlation of Isoniazid in Different Pure and Binary Mixed Solvent Systems from 283.15 K to 323.15 K
- Solid Liquid Equilibrium of Theophylline in Solvent Mixtures
- Solubility of 1,3-Dimethyl-7H-purine-2,6-dione (Theophylline) in Supercritical Carbon Dioxide
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.