- 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
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Psub : Sublimation pressure (kPa).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔsubH° | 135.00 | kJ/mol | NIST |
| log10WS | -3.68 | Crippen Calculated Property | |
| logPoct/wat | -1.522 | Crippen Calculated Property | |
| McVol | 122.230 | ml/mol | McGowan 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 | |
| Tfus | [544.50; 545.18] | K |
|
| Tfus | 544.50 | K | The phy... |
| Tfus | 545.18 | K | Measure... |
| Tfus | 544.70 ± 0.50 | K | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [19.00; 31.20] | kJ/mol | [542.30; 546.80] |
|
| ΔfusH | 28.20 | kJ/mol | 542.30 | NIST |
| ΔfusH | 31.20 | kJ/mol | 543.70 | NIST |
| ΔfusH | 28.20 | kJ/mol | 544.00 | NIST |
| ΔfusH | 19.00 | kJ/mol | 546.80 | NIST |
| ΔsubH | 126.00 | kJ/mol | 421.00 | NIST |
| Psub | [2.80e-03; 1.62] | kPa | [441.60; 537.90] |
|
| Psub | 2.80e-03 | kPa | 441.60 | Fast sc... |
| Psub | 3.30e-03 | kPa | 447.20 | Fast sc... |
| Psub | 4.70e-03 | kPa | 449.10 | Fast sc... |
| Psub | 6.10e-03 | kPa | 451.00 | Fast sc... |
| Psub | 7.20e-03 | kPa | 457.00 | Fast sc... |
| Psub | 0.01 | kPa | 459.00 | Fast sc... |
| Psub | 0.01 | kPa | 460.40 | Fast sc... |
| Psub | 0.01 | kPa | 466.70 | Fast sc... |
| Psub | 0.02 | kPa | 468.90 | Fast sc... |
| Psub | 0.02 | kPa | 469.80 | Fast sc... |
| Psub | 0.03 | kPa | 476.50 | Fast sc... |
| Psub | 0.04 | kPa | 478.70 | Fast sc... |
| Psub | 0.04 | kPa | 479.20 | Fast sc... |
| Psub | 0.05 | kPa | 486.20 | Fast sc... |
| Psub | 0.07 | kPa | 488.60 | Fast sc... |
| Psub | 0.08 | kPa | 488.60 | Fast sc... |
| Psub | 0.11 | kPa | 496.00 | Fast sc... |
| Psub | 0.14 | kPa | 498.00 | Fast sc... |
| Psub | 0.15 | kPa | 498.50 | Fast sc... |
| Psub | 0.19 | kPa | 505.70 | Fast sc... |
| Psub | 0.23 | kPa | 507.40 | Fast sc... |
| Psub | 0.28 | kPa | 508.30 | Fast sc... |
| Psub | 0.36 | kPa | 515.50 | Fast sc... |
| Psub | 0.39 | kPa | 516.80 | Fast sc... |
| Psub | 0.49 | kPa | 518.20 | Fast sc... |
| Psub | 0.56 | kPa | 525.20 | Fast sc... |
| Psub | 0.82 | kPa | 526.20 | Fast sc... |
| Psub | 0.90 | kPa | 528.10 | Fast sc... |
| Psub | 1.00 | kPa | 535.00 | Fast sc... |
| Psub | 1.62 | kPa | 537.90 | Fast sc... |
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
- 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.