- Name
- Theophylline
- 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
- Mol. Weight (g/mol)
- 180.16
- CAS
- 58-55-9
- Name
- Water
- InChI
- InChI=1S/H2O/h1H2
- InChI Key
- XLYOFNOQVPJJNP-UHFFFAOYSA-N
- Formula
- H2O
- SMILES
- O
- Mol. Weight (g/mol)
- 18.02
- CAS
- 7732-18-5
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Datasets
- Mole fraction (2)
- η - Viscosity, Pa*s (4)
- ρl - Mass density, kg/m3 (4)
- Tfus - Solid-liquid equilibrium temperature, K (2)
Mole fraction of Theophylline (1) [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Temperature, K - Liquid | Mole fraction of Theophylline (1) - Liquid |
|---|---|
| 288.06 | 0.0003 |
| 298.16 | 0.0006 |
| 308.16 | 0.0010 |
| 318.13 | 0.0014 |
| 328.19 | 0.0022 |
Mole fraction of Theophylline (1) [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Temperature, K - Liquid | Mole fraction of Theophylline (1) - Liquid |
|---|---|
| 288.06 | 0.0003 |
| 298.16 | 0.0006 |
| 308.16 | 0.0010 |
| 318.13 | 0.0014 |
| 328.19 | 0.0022 |
Viscosity, Pa*s [ref]
Operational condition: Pressure, kPa = 101.325 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Molality, mol/kg of Theophylline (1) - Liquid | Viscosity, Pa*s - Liquid |
| 288.15 | 0.0021 | 0.0011 |
| 288.15 | 0.0028 | 0.0011 |
| 288.15 | 0.0039 | 0.0011 |
| 288.15 | 0.0052 | 0.0011 |
| 288.15 | 0.0062 | 0.0011 |
| 288.15 | 0.0069 | 0.0011 |
| 288.15 | 0.0082 | 0.0011 |
| 288.15 | 0.0092 | 0.0011 |
| 298.15 | 0.0021 | 0.0009 |
| 298.15 | 0.0028 | 0.0009 |
| 298.15 | 0.0039 | 0.0009 |
| 298.15 | 0.0052 | 0.0009 |
| 298.15 | 0.0062 | 0.0009 |
| 298.15 | 0.0069 | 0.0009 |
| 298.15 | 0.0082 | 0.0009 |
| 298.15 | 0.0092 | 0.0009 |
| 308.15 | 0.0021 | 0.0007 |
| 308.15 | 0.0028 | 0.0007 |
| 308.15 | 0.0039 | 0.0007 |
| 308.15 | 0.0052 | 0.0007 |
| 308.15 | 0.0062 | 0.0007 |
| 308.15 | 0.0069 | 0.0007 |
| 308.15 | 0.0082 | 0.0007 |
| 308.15 | 0.0092 | 0.0007 |
| 318.15 | 0.0021 | 0.0006 |
| 318.15 | 0.0028 | 0.0006 |
| 318.15 | 0.0039 | 0.0006 |
| 318.15 | 0.0052 | 0.0006 |
| 318.15 | 0.0062 | 0.0006 |
| 318.15 | 0.0069 | 0.0006 |
| 318.15 | 0.0082 | 0.0006 |
| 318.15 | 0.0092 | 0.0006 |
Viscosity, Pa*s [ref]
Operational condition: Pressure, kPa = 101.3 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Molality, mol/kg of Theophylline (1) - Liquid | Temperature, K - Liquid | Viscosity, Pa*s - Liquid |
| 0.0021 | 288.15 | 0.0011 |
| 0.0028 | 288.15 | 0.0011 |
| 0.0039 | 288.15 | 0.0011 |
| 0.0052 | 288.15 | 0.0011 |
| 0.0062 | 288.15 | 0.0011 |
| 0.0069 | 288.15 | 0.0011 |
| 0.0082 | 288.15 | 0.0011 |
| 0.0092 | 288.15 | 0.0011 |
| 0.0021 | 298.15 | 0.0009 |
| 0.0028 | 298.15 | 0.0009 |
| 0.0039 | 298.15 | 0.0009 |
| 0.0052 | 298.15 | 0.0009 |
| 0.0062 | 298.15 | 0.0009 |
| 0.0069 | 298.15 | 0.0009 |
| 0.0082 | 298.15 | 0.0009 |
| 0.0092 | 298.15 | 0.0009 |
| 0.0021 | 308.15 | 0.0007 |
| 0.0028 | 308.15 | 0.0007 |
| 0.0039 | 308.15 | 0.0007 |
| 0.0052 | 308.15 | 0.0007 |
| 0.0062 | 308.15 | 0.0007 |
| 0.0069 | 308.15 | 0.0007 |
| 0.0082 | 308.15 | 0.0007 |
| 0.0092 | 308.15 | 0.0007 |
| 0.0021 | 318.15 | 0.0006 |
| 0.0028 | 318.15 | 0.0006 |
| 0.0039 | 318.15 | 0.0006 |
| 0.0052 | 318.15 | 0.0006 |
| 0.0062 | 318.15 | 0.0006 |
| 0.0069 | 318.15 | 0.0006 |
| 0.0082 | 318.15 | 0.0006 |
| 0.0092 | 318.15 | 0.0006 |
Viscosity, Pa*s [ref]
Operational condition: Pressure, kPa = 101.325 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Molality, mol/kg of Theophylline (1) - Liquid | Viscosity, Pa*s - Liquid |
| 288.15 | 0.0021 | 0.0011 |
| 288.15 | 0.0028 | 0.0011 |
| 288.15 | 0.0039 | 0.0011 |
| 288.15 | 0.0052 | 0.0011 |
| 288.15 | 0.0062 | 0.0011 |
| 288.15 | 0.0069 | 0.0011 |
| 288.15 | 0.0082 | 0.0011 |
| 288.15 | 0.0092 | 0.0011 |
| 298.15 | 0.0021 | 0.0009 |
| 298.15 | 0.0028 | 0.0009 |
| 298.15 | 0.0039 | 0.0009 |
| 298.15 | 0.0052 | 0.0009 |
| 298.15 | 0.0062 | 0.0009 |
| 298.15 | 0.0069 | 0.0009 |
| 298.15 | 0.0082 | 0.0009 |
| 298.15 | 0.0092 | 0.0009 |
| 308.15 | 0.0021 | 0.0007 |
| 308.15 | 0.0028 | 0.0007 |
| 308.15 | 0.0039 | 0.0007 |
| 308.15 | 0.0052 | 0.0007 |
| 308.15 | 0.0062 | 0.0007 |
| 308.15 | 0.0069 | 0.0007 |
| 308.15 | 0.0082 | 0.0007 |
| 308.15 | 0.0092 | 0.0007 |
| 318.15 | 0.0021 | 0.0006 |
| 318.15 | 0.0028 | 0.0006 |
| 318.15 | 0.0039 | 0.0006 |
| 318.15 | 0.0052 | 0.0006 |
| 318.15 | 0.0062 | 0.0006 |
| 318.15 | 0.0069 | 0.0006 |
| 318.15 | 0.0082 | 0.0006 |
| 318.15 | 0.0092 | 0.0006 |
Viscosity, Pa*s [ref]
Operational condition: Pressure, kPa = 101.3 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Molality, mol/kg of Theophylline (1) - Liquid | Temperature, K - Liquid | Viscosity, Pa*s - Liquid |
| 0.0021 | 288.15 | 0.0011 |
| 0.0028 | 288.15 | 0.0011 |
| 0.0039 | 288.15 | 0.0011 |
| 0.0052 | 288.15 | 0.0011 |
| 0.0062 | 288.15 | 0.0011 |
| 0.0069 | 288.15 | 0.0011 |
| 0.0082 | 288.15 | 0.0011 |
| 0.0092 | 288.15 | 0.0011 |
| 0.0021 | 298.15 | 0.0009 |
| 0.0028 | 298.15 | 0.0009 |
| 0.0039 | 298.15 | 0.0009 |
| 0.0052 | 298.15 | 0.0009 |
| 0.0062 | 298.15 | 0.0009 |
| 0.0069 | 298.15 | 0.0009 |
| 0.0082 | 298.15 | 0.0009 |
| 0.0092 | 298.15 | 0.0009 |
| 0.0021 | 308.15 | 0.0007 |
| 0.0028 | 308.15 | 0.0007 |
| 0.0039 | 308.15 | 0.0007 |
| 0.0052 | 308.15 | 0.0007 |
| 0.0062 | 308.15 | 0.0007 |
| 0.0069 | 308.15 | 0.0007 |
| 0.0082 | 308.15 | 0.0007 |
| 0.0092 | 308.15 | 0.0007 |
| 0.0021 | 318.15 | 0.0006 |
| 0.0028 | 318.15 | 0.0006 |
| 0.0039 | 318.15 | 0.0006 |
| 0.0052 | 318.15 | 0.0006 |
| 0.0062 | 318.15 | 0.0006 |
| 0.0069 | 318.15 | 0.0006 |
| 0.0082 | 318.15 | 0.0006 |
| 0.0092 | 318.15 | 0.0006 |
Mass density, kg/m3 [ref]
Operational condition: Pressure, kPa = 101.325 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Molality, mol/kg of Theophylline (1) - Liquid | Mass density, kg/m3 - Liquid |
| 288.15 | 0.0021 | 999.241 |
| 288.15 | 0.0029 | 999.283 |
| 288.15 | 0.0038 | 999.333 |
| 288.15 | 0.0048 | 999.388 |
| 288.15 | 0.0058 | 999.443 |
| 288.15 | 0.0070 | 999.509 |
| 288.15 | 0.0078 | 999.551 |
| 288.15 | 0.0093 | 999.638 |
| 288.15 | 0.0099 | 999.667 |
| 298.15 | 0.0021 | 997.153 |
| 298.15 | 0.0029 | 997.192 |
| 298.15 | 0.0038 | 997.239 |
| 298.15 | 0.0048 | 997.291 |
| 298.15 | 0.0058 | 997.341 |
| 298.15 | 0.0070 | 997.404 |
| 298.15 | 0.0078 | 997.443 |
| 298.15 | 0.0093 | 997.526 |
| 298.15 | 0.0099 | 997.554 |
| 308.15 | 0.0021 | 994.165 |
| 308.15 | 0.0029 | 994.204 |
| 308.15 | 0.0038 | 994.25 |
| 308.15 | 0.0048 | 994.3 |
| 308.15 | 0.0058 | 994.35 |
| 308.15 | 0.0070 | 994.41 |
| 308.15 | 0.0078 | 994.448 |
| 308.15 | 0.0093 | 994.528 |
| 308.15 | 0.0099 | 994.554 |
| 318.15 | 0.0021 | 990.343 |
| 318.15 | 0.0029 | 990.379 |
| 318.15 | 0.0038 | 990.423 |
| 318.15 | 0.0048 | 990.472 |
| 318.15 | 0.0058 | 990.519 |
| 318.15 | 0.0070 | 990.578 |
| 318.15 | 0.0078 | 990.614 |
| 318.15 | 0.0093 | 990.691 |
| 318.15 | 0.0099 | 990.716 |
Mass density, kg/m3 [ref]
Operational condition: Pressure, kPa = 101.3 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Molality, mol/kg of Theophylline (1) - Liquid | Temperature, K - Liquid | Mass density, kg/m3 - Liquid |
| 0.0021 | 288.15 | 999.241 |
| 0.0029 | 288.15 | 999.283 |
| 0.0038 | 288.15 | 999.333 |
| 0.0048 | 288.15 | 999.388 |
| 0.0058 | 288.15 | 999.443 |
| 0.0070 | 288.15 | 999.509 |
| 0.0078 | 288.15 | 999.551 |
| 0.0093 | 288.15 | 999.638 |
| 0.0099 | 288.15 | 999.667 |
| 0.0021 | 298.15 | 997.153 |
| 0.0029 | 298.15 | 997.192 |
| 0.0038 | 298.15 | 997.239 |
| 0.0048 | 298.15 | 997.291 |
| 0.0058 | 298.15 | 997.341 |
| 0.0070 | 298.15 | 997.404 |
| 0.0078 | 298.15 | 997.443 |
| 0.0093 | 298.15 | 997.526 |
| 0.0099 | 298.15 | 997.554 |
| 0.0021 | 308.15 | 994.165 |
| 0.0029 | 308.15 | 994.204 |
| 0.0038 | 308.15 | 994.25 |
| 0.0048 | 308.15 | 994.3 |
| 0.0058 | 308.15 | 994.35 |
| 0.0070 | 308.15 | 994.41 |
| 0.0078 | 308.15 | 994.448 |
| 0.0093 | 308.15 | 994.528 |
| 0.0099 | 308.15 | 994.554 |
| 0.0021 | 318.15 | 990.343 |
| 0.0029 | 318.15 | 990.379 |
| 0.0038 | 318.15 | 990.423 |
| 0.0048 | 318.15 | 990.472 |
| 0.0058 | 318.15 | 990.519 |
| 0.0070 | 318.15 | 990.578 |
| 0.0078 | 318.15 | 990.614 |
| 0.0093 | 318.15 | 990.691 |
| 0.0099 | 318.15 | 990.716 |
Mass density, kg/m3 [ref]
Operational condition: Pressure, kPa = 101.325 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Molality, mol/kg of Theophylline (1) - Liquid | Mass density, kg/m3 - Liquid |
| 288.15 | 0.0021 | 999.241 |
| 288.15 | 0.0029 | 999.283 |
| 288.15 | 0.0038 | 999.333 |
| 288.15 | 0.0048 | 999.388 |
| 288.15 | 0.0058 | 999.443 |
| 288.15 | 0.0070 | 999.509 |
| 288.15 | 0.0078 | 999.551 |
| 288.15 | 0.0093 | 999.638 |
| 288.15 | 0.0099 | 999.667 |
| 298.15 | 0.0021 | 997.153 |
| 298.15 | 0.0029 | 997.192 |
| 298.15 | 0.0038 | 997.239 |
| 298.15 | 0.0048 | 997.291 |
| 298.15 | 0.0058 | 997.341 |
| 298.15 | 0.0070 | 997.404 |
| 298.15 | 0.0078 | 997.443 |
| 298.15 | 0.0093 | 997.526 |
| 298.15 | 0.0099 | 997.554 |
| 308.15 | 0.0021 | 994.165 |
| 308.15 | 0.0029 | 994.204 |
| 308.15 | 0.0038 | 994.25 |
| 308.15 | 0.0048 | 994.3 |
| 308.15 | 0.0058 | 994.35 |
| 308.15 | 0.0070 | 994.41 |
| 308.15 | 0.0078 | 994.448 |
| 308.15 | 0.0093 | 994.528 |
| 308.15 | 0.0099 | 994.554 |
| 318.15 | 0.0021 | 990.343 |
| 318.15 | 0.0029 | 990.379 |
| 318.15 | 0.0038 | 990.423 |
| 318.15 | 0.0048 | 990.472 |
| 318.15 | 0.0058 | 990.519 |
| 318.15 | 0.0070 | 990.578 |
| 318.15 | 0.0078 | 990.614 |
| 318.15 | 0.0093 | 990.691 |
| 318.15 | 0.0099 | 990.716 |
Mass density, kg/m3 [ref]
Operational condition: Pressure, kPa = 101.3 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Molality, mol/kg of Theophylline (1) - Liquid | Temperature, K - Liquid | Mass density, kg/m3 - Liquid |
| 0.0021 | 288.15 | 999.241 |
| 0.0029 | 288.15 | 999.283 |
| 0.0038 | 288.15 | 999.333 |
| 0.0048 | 288.15 | 999.388 |
| 0.0058 | 288.15 | 999.443 |
| 0.0070 | 288.15 | 999.509 |
| 0.0078 | 288.15 | 999.551 |
| 0.0093 | 288.15 | 999.638 |
| 0.0099 | 288.15 | 999.667 |
| 0.0021 | 298.15 | 997.153 |
| 0.0029 | 298.15 | 997.192 |
| 0.0038 | 298.15 | 997.239 |
| 0.0048 | 298.15 | 997.291 |
| 0.0058 | 298.15 | 997.341 |
| 0.0070 | 298.15 | 997.404 |
| 0.0078 | 298.15 | 997.443 |
| 0.0093 | 298.15 | 997.526 |
| 0.0099 | 298.15 | 997.554 |
| 0.0021 | 308.15 | 994.165 |
| 0.0029 | 308.15 | 994.204 |
| 0.0038 | 308.15 | 994.25 |
| 0.0048 | 308.15 | 994.3 |
| 0.0058 | 308.15 | 994.35 |
| 0.0070 | 308.15 | 994.41 |
| 0.0078 | 308.15 | 994.448 |
| 0.0093 | 308.15 | 994.528 |
| 0.0099 | 308.15 | 994.554 |
| 0.0021 | 318.15 | 990.343 |
| 0.0029 | 318.15 | 990.379 |
| 0.0038 | 318.15 | 990.423 |
| 0.0048 | 318.15 | 990.472 |
| 0.0058 | 318.15 | 990.519 |
| 0.0070 | 318.15 | 990.578 |
| 0.0078 | 318.15 | 990.614 |
| 0.0093 | 318.15 | 990.691 |
| 0.0099 | 318.15 | 990.716 |
Solid-liquid equilibrium temperature, K [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Mole fraction of Theophylline (1) - Liquid | Solid-liquid equilibrium temperature, K - Liquid |
|---|---|
| 0.0004 | 308.50 |
| 0.0005 | 310.60 |
| 0.0007 | 314.50 |
| 0.0009 | 316.70 |
| 0.0010 | 319.30 |
| 0.0012 | 323.40 |
| 0.0018 | 326.20 |
| 0.0026 | 333.30 |
| 0.0039 | 337.60 |
| 0.0064 | 342.60 |
| 0.0070 | 343.10 |
Solid-liquid equilibrium temperature, K [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Mole fraction of Theophylline (1) - Liquid | Solid-liquid equilibrium temperature, K - Liquid |
|---|---|
| 0.0004 | 308.50 |
| 0.0005 | 310.60 |
| 0.0007 | 314.50 |
| 0.0009 | 316.70 |
| 0.0010 | 319.30 |
| 0.0012 | 323.40 |
| 0.0018 | 326.20 |
| 0.0026 | 333.30 |
| 0.0039 | 337.60 |
| 0.0064 | 342.60 |
| 0.0070 | 343.10 |
Sources
- The physicochemical properties and solubility of pharmaceuticals - Methyl xanthines
- 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