- Name
- Theobromine
- InChI
- InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
- InChI Key
- YAPQBXQYLJRXSA-UHFFFAOYSA-N
- Formula
- C7H8N4O2
- SMILES
- Cn1cnc2c1c(=O)[nH]c(=O)n2C
- Mol. Weight (g/mol)
- 180.16
- CAS
- 83-67-0
- 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 of Theobromine (1) [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Temperature, K - Liquid | Mole fraction of Theobromine (1) - Liquid |
|---|---|
| 293.15 | 0.0010 |
| 298.15 | 0.0010 |
| 303.15 | 0.0010 |
| 308.15 | 0.0010 |
| 313.15 | 0.0010 |
| 318.15 | 0.0010 |
Mole fraction of Theobromine (1) [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Temperature, K - Liquid | Mole fraction of Theobromine (1) - Liquid |
|---|---|
| 288.07 | 0.0000 |
| 298.10 | 0.0000 |
| 308.93 | 0.0001 |
| 318.62 | 0.0001 |
| 328.15 | 0.0001 |
Mole fraction of Theobromine (1) [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Temperature, K - Liquid | Mole fraction of Theobromine (1) - Liquid |
|---|---|
| 293.15 | 0.0010 |
| 298.15 | 0.0010 |
| 303.15 | 0.0010 |
| 308.15 | 0.0010 |
| 313.15 | 0.0010 |
| 318.15 | 0.0010 |
Mole fraction of Theobromine (1) [ref]
Operational condition: Pressure, kPa = 100 (Liquid)
| Temperature, K - Liquid | Mole fraction of Theobromine (1) - Liquid |
|---|---|
| 288.07 | 0.0000 |
| 298.10 | 0.0000 |
| 308.93 | 0.0001 |
| 318.62 | 0.0001 |
| 328.15 | 0.0001 |
Viscosity, Pa*s [ref]
Operational condition: Pressure, kPa = 101.325 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Molality, mol/kg of Theobromine (1) - Liquid | Viscosity, Pa*s - Liquid |
| 288.15 | 0.0005 | 0.0011 |
| 288.15 | 0.0007 | 0.0011 |
| 288.15 | 0.0009 | 0.0011 |
| 288.15 | 0.0010 | 0.0011 |
| 288.15 | 0.0012 | 0.0011 |
| 288.15 | 0.0015 | 0.0011 |
| 288.15 | 0.0018 | 0.0011 |
| 288.15 | 0.0021 | 0.0011 |
| 298.15 | 0.0005 | 0.0009 |
| 298.15 | 0.0007 | 0.0009 |
| 298.15 | 0.0009 | 0.0009 |
| 298.15 | 0.0010 | 0.0009 |
| 298.15 | 0.0012 | 0.0009 |
| 298.15 | 0.0015 | 0.0009 |
| 298.15 | 0.0018 | 0.0009 |
| 298.15 | 0.0021 | 0.0009 |
| 308.15 | 0.0005 | 0.0007 |
| 308.15 | 0.0007 | 0.0007 |
| 308.15 | 0.0009 | 0.0007 |
| 308.15 | 0.0010 | 0.0007 |
| 308.15 | 0.0012 | 0.0007 |
| 308.15 | 0.0015 | 0.0007 |
| 308.15 | 0.0018 | 0.0007 |
| 308.15 | 0.0021 | 0.0007 |
| 318.15 | 0.0005 | 0.0006 |
| 318.15 | 0.0007 | 0.0006 |
| 318.15 | 0.0009 | 0.0006 |
| 318.15 | 0.0010 | 0.0006 |
| 318.15 | 0.0012 | 0.0006 |
| 318.15 | 0.0015 | 0.0006 |
| 318.15 | 0.0018 | 0.0006 |
| 318.15 | 0.0021 | 0.0006 |
Viscosity, Pa*s [ref]
Operational condition: Pressure, kPa = 101.3 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Molality, mol/kg of Theobromine (1) - Liquid | Temperature, K - Liquid | Viscosity, Pa*s - Liquid |
| 0.0005 | 288.15 | 0.0011 |
| 0.0007 | 288.15 | 0.0011 |
| 0.0009 | 288.15 | 0.0011 |
| 0.0010 | 288.15 | 0.0011 |
| 0.0012 | 288.15 | 0.0011 |
| 0.0015 | 288.15 | 0.0011 |
| 0.0018 | 288.15 | 0.0011 |
| 0.0021 | 288.15 | 0.0011 |
| 0.0005 | 298.15 | 0.0009 |
| 0.0007 | 298.15 | 0.0009 |
| 0.0009 | 298.15 | 0.0009 |
| 0.0010 | 298.15 | 0.0009 |
| 0.0012 | 298.15 | 0.0009 |
| 0.0015 | 298.15 | 0.0009 |
| 0.0018 | 298.15 | 0.0009 |
| 0.0021 | 298.15 | 0.0009 |
| 0.0005 | 308.15 | 0.0007 |
| 0.0007 | 308.15 | 0.0007 |
| 0.0009 | 308.15 | 0.0007 |
| 0.0010 | 308.15 | 0.0007 |
| 0.0012 | 308.15 | 0.0007 |
| 0.0015 | 308.15 | 0.0007 |
| 0.0018 | 308.15 | 0.0007 |
| 0.0021 | 308.15 | 0.0007 |
| 0.0005 | 318.15 | 0.0006 |
| 0.0007 | 318.15 | 0.0006 |
| 0.0009 | 318.15 | 0.0006 |
| 0.0010 | 318.15 | 0.0006 |
| 0.0012 | 318.15 | 0.0006 |
| 0.0015 | 318.15 | 0.0006 |
| 0.0018 | 318.15 | 0.0006 |
| 0.0021 | 318.15 | 0.0006 |
Viscosity, Pa*s [ref]
Operational condition: Pressure, kPa = 101.325 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Molality, mol/kg of Theobromine (1) - Liquid | Viscosity, Pa*s - Liquid |
| 288.15 | 0.0005 | 0.0011 |
| 288.15 | 0.0007 | 0.0011 |
| 288.15 | 0.0009 | 0.0011 |
| 288.15 | 0.0010 | 0.0011 |
| 288.15 | 0.0012 | 0.0011 |
| 288.15 | 0.0015 | 0.0011 |
| 288.15 | 0.0018 | 0.0011 |
| 288.15 | 0.0021 | 0.0011 |
| 298.15 | 0.0005 | 0.0009 |
| 298.15 | 0.0007 | 0.0009 |
| 298.15 | 0.0009 | 0.0009 |
| 298.15 | 0.0010 | 0.0009 |
| 298.15 | 0.0012 | 0.0009 |
| 298.15 | 0.0015 | 0.0009 |
| 298.15 | 0.0018 | 0.0009 |
| 298.15 | 0.0021 | 0.0009 |
| 308.15 | 0.0005 | 0.0007 |
| 308.15 | 0.0007 | 0.0007 |
| 308.15 | 0.0009 | 0.0007 |
| 308.15 | 0.0010 | 0.0007 |
| 308.15 | 0.0012 | 0.0007 |
| 308.15 | 0.0015 | 0.0007 |
| 308.15 | 0.0018 | 0.0007 |
| 308.15 | 0.0021 | 0.0007 |
| 318.15 | 0.0005 | 0.0006 |
| 318.15 | 0.0007 | 0.0006 |
| 318.15 | 0.0009 | 0.0006 |
| 318.15 | 0.0010 | 0.0006 |
| 318.15 | 0.0012 | 0.0006 |
| 318.15 | 0.0015 | 0.0006 |
| 318.15 | 0.0018 | 0.0006 |
| 318.15 | 0.0021 | 0.0006 |
Viscosity, Pa*s [ref]
Operational condition: Pressure, kPa = 101.3 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Molality, mol/kg of Theobromine (1) - Liquid | Temperature, K - Liquid | Viscosity, Pa*s - Liquid |
| 0.0005 | 288.15 | 0.0011 |
| 0.0007 | 288.15 | 0.0011 |
| 0.0009 | 288.15 | 0.0011 |
| 0.0010 | 288.15 | 0.0011 |
| 0.0012 | 288.15 | 0.0011 |
| 0.0015 | 288.15 | 0.0011 |
| 0.0018 | 288.15 | 0.0011 |
| 0.0021 | 288.15 | 0.0011 |
| 0.0005 | 298.15 | 0.0009 |
| 0.0007 | 298.15 | 0.0009 |
| 0.0009 | 298.15 | 0.0009 |
| 0.0010 | 298.15 | 0.0009 |
| 0.0012 | 298.15 | 0.0009 |
| 0.0015 | 298.15 | 0.0009 |
| 0.0018 | 298.15 | 0.0009 |
| 0.0021 | 298.15 | 0.0009 |
| 0.0005 | 308.15 | 0.0007 |
| 0.0007 | 308.15 | 0.0007 |
| 0.0009 | 308.15 | 0.0007 |
| 0.0010 | 308.15 | 0.0007 |
| 0.0012 | 308.15 | 0.0007 |
| 0.0015 | 308.15 | 0.0007 |
| 0.0018 | 308.15 | 0.0007 |
| 0.0021 | 308.15 | 0.0007 |
| 0.0005 | 318.15 | 0.0006 |
| 0.0007 | 318.15 | 0.0006 |
| 0.0009 | 318.15 | 0.0006 |
| 0.0010 | 318.15 | 0.0006 |
| 0.0012 | 318.15 | 0.0006 |
| 0.0015 | 318.15 | 0.0006 |
| 0.0018 | 318.15 | 0.0006 |
| 0.0021 | 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 Theobromine (1) - Liquid | Mass density, kg/m3 - Liquid |
| 288.15 | 0.0005 | 999.157 |
| 288.15 | 0.0007 | 999.167 |
| 288.15 | 0.0009 | 999.177 |
| 288.15 | 0.0010 | 999.182 |
| 288.15 | 0.0012 | 999.195 |
| 288.15 | 0.0015 | 999.209 |
| 288.15 | 0.0018 | 999.228 |
| 288.15 | 0.0021 | 999.244 |
| 298.15 | 0.0005 | 997.073 |
| 298.15 | 0.0007 | 997.083 |
| 298.15 | 0.0009 | 997.093 |
| 298.15 | 0.0010 | 997.097 |
| 298.15 | 0.0012 | 997.11 |
| 298.15 | 0.0015 | 997.123 |
| 298.15 | 0.0018 | 997.141 |
| 298.15 | 0.0021 | 997.156 |
| 308.15 | 0.0005 | 994.088 |
| 308.15 | 0.0007 | 994.097 |
| 308.15 | 0.0009 | 994.107 |
| 308.15 | 0.0010 | 994.111 |
| 308.15 | 0.0012 | 994.123 |
| 308.15 | 0.0015 | 994.135 |
| 308.15 | 0.0018 | 994.152 |
| 308.15 | 0.0021 | 994.167 |
| 318.15 | 0.0005 | 990.268 |
| 318.15 | 0.0007 | 990.277 |
| 318.15 | 0.0009 | 990.287 |
| 318.15 | 0.0010 | 990.291 |
| 318.15 | 0.0012 | 990.303 |
| 318.15 | 0.0015 | 990.314 |
| 318.15 | 0.0018 | 990.331 |
| 318.15 | 0.0021 | 990.346 |
Mass density, kg/m3 [ref]
Operational condition: Pressure, kPa = 101.3 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Molality, mol/kg of Theobromine (1) - Liquid | Temperature, K - Liquid | Mass density, kg/m3 - Liquid |
| 0.0005 | 288.15 | 999.157 |
| 0.0007 | 288.15 | 999.167 |
| 0.0009 | 288.15 | 999.177 |
| 0.0010 | 288.15 | 999.182 |
| 0.0012 | 288.15 | 999.195 |
| 0.0015 | 288.15 | 999.209 |
| 0.0018 | 288.15 | 999.228 |
| 0.0021 | 288.15 | 999.244 |
| 0.0005 | 298.15 | 997.073 |
| 0.0007 | 298.15 | 997.083 |
| 0.0009 | 298.15 | 997.093 |
| 0.0010 | 298.15 | 997.097 |
| 0.0012 | 298.15 | 997.11 |
| 0.0015 | 298.15 | 997.123 |
| 0.0018 | 298.15 | 997.141 |
| 0.0021 | 298.15 | 997.156 |
| 0.0005 | 308.15 | 994.088 |
| 0.0007 | 308.15 | 994.097 |
| 0.0009 | 308.15 | 994.107 |
| 0.0010 | 308.15 | 994.111 |
| 0.0012 | 308.15 | 994.123 |
| 0.0015 | 308.15 | 994.135 |
| 0.0018 | 308.15 | 994.152 |
| 0.0021 | 308.15 | 994.167 |
| 0.0005 | 318.15 | 990.268 |
| 0.0007 | 318.15 | 990.277 |
| 0.0009 | 318.15 | 990.287 |
| 0.0010 | 318.15 | 990.291 |
| 0.0012 | 318.15 | 990.303 |
| 0.0015 | 318.15 | 990.314 |
| 0.0018 | 318.15 | 990.331 |
| 0.0021 | 318.15 | 990.346 |
Mass density, kg/m3 [ref]
Operational condition: Pressure, kPa = 101.325 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Molality, mol/kg of Theobromine (1) - Liquid | Mass density, kg/m3 - Liquid |
| 288.15 | 0.0005 | 999.157 |
| 288.15 | 0.0007 | 999.167 |
| 288.15 | 0.0009 | 999.177 |
| 288.15 | 0.0010 | 999.182 |
| 288.15 | 0.0012 | 999.195 |
| 288.15 | 0.0015 | 999.209 |
| 288.15 | 0.0018 | 999.228 |
| 288.15 | 0.0021 | 999.244 |
| 298.15 | 0.0005 | 997.073 |
| 298.15 | 0.0007 | 997.083 |
| 298.15 | 0.0009 | 997.093 |
| 298.15 | 0.0010 | 997.097 |
| 298.15 | 0.0012 | 997.11 |
| 298.15 | 0.0015 | 997.123 |
| 298.15 | 0.0018 | 997.141 |
| 298.15 | 0.0021 | 997.156 |
| 308.15 | 0.0005 | 994.088 |
| 308.15 | 0.0007 | 994.097 |
| 308.15 | 0.0009 | 994.107 |
| 308.15 | 0.0010 | 994.111 |
| 308.15 | 0.0012 | 994.123 |
| 308.15 | 0.0015 | 994.135 |
| 308.15 | 0.0018 | 994.152 |
| 308.15 | 0.0021 | 994.167 |
| 318.15 | 0.0005 | 990.268 |
| 318.15 | 0.0007 | 990.277 |
| 318.15 | 0.0009 | 990.287 |
| 318.15 | 0.0010 | 990.291 |
| 318.15 | 0.0012 | 990.303 |
| 318.15 | 0.0015 | 990.314 |
| 318.15 | 0.0018 | 990.331 |
| 318.15 | 0.0021 | 990.346 |
Mass density, kg/m3 [ref]
Operational condition: Pressure, kPa = 101.3 (Liquid)
| Fixed | Measured | |
|---|---|---|
| Molality, mol/kg of Theobromine (1) - Liquid | Temperature, K - Liquid | Mass density, kg/m3 - Liquid |
| 0.0005 | 288.15 | 999.157 |
| 0.0007 | 288.15 | 999.167 |
| 0.0009 | 288.15 | 999.177 |
| 0.0010 | 288.15 | 999.182 |
| 0.0012 | 288.15 | 999.195 |
| 0.0015 | 288.15 | 999.209 |
| 0.0018 | 288.15 | 999.228 |
| 0.0021 | 288.15 | 999.244 |
| 0.0005 | 298.15 | 997.073 |
| 0.0007 | 298.15 | 997.083 |
| 0.0009 | 298.15 | 997.093 |
| 0.0010 | 298.15 | 997.097 |
| 0.0012 | 298.15 | 997.11 |
| 0.0015 | 298.15 | 997.123 |
| 0.0018 | 298.15 | 997.141 |
| 0.0021 | 298.15 | 997.156 |
| 0.0005 | 308.15 | 994.088 |
| 0.0007 | 308.15 | 994.097 |
| 0.0009 | 308.15 | 994.107 |
| 0.0010 | 308.15 | 994.111 |
| 0.0012 | 308.15 | 994.123 |
| 0.0015 | 308.15 | 994.135 |
| 0.0018 | 308.15 | 994.152 |
| 0.0021 | 308.15 | 994.167 |
| 0.0005 | 318.15 | 990.268 |
| 0.0007 | 318.15 | 990.277 |
| 0.0009 | 318.15 | 990.287 |
| 0.0010 | 318.15 | 990.291 |
| 0.0012 | 318.15 | 990.303 |
| 0.0015 | 318.15 | 990.314 |
| 0.0018 | 318.15 | 990.331 |
| 0.0021 | 318.15 | 990.346 |
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