- InChI
- InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
- InChI Key
- RYYVLZVUVIJVGH-UHFFFAOYSA-N
- Formula
- C8H10N4O2
- SMILES
- Cn1c(=O)c2c(ncn2C)n(C)c1=O
- Molecular Weight1
- 194.19
- CAS
- 58-08-2
- Other Names
-
- 1,3,7-trimethyl-2,6-dioxopurine
- 1,3,7-trimethylxanthine
- 1H-purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
- 3,7-DIHDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
- 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
- GUARANINE
- METHYLTHEOBROMINE
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Psub : Sublimation pressure (kPa).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 3.43 | kJ/mol | The sta... |
| IE | [7.95; 8.50] | eV |
|
| IE | 7.95 | eV | NIST |
| IE | 8.50 | eV | NIST |
| log10WS | [-1.03; -0.88] |
|
|
| log10WS | -1.03 | Aq. Sol... | |
| log10WS | -0.88 | Estimat... | |
| log10WS | -0.95 | Rytting... | |
| logPoct/wat | -1.029 | Crippen Calculated Property | |
| McVol | 136.320 | ml/mol | McGowan Calculated Property |
| Inp | [306.60; 1850.00] |
|
|
| Inp | 1840.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1803.00 | NIST | |
| Inp | 1809.00 | NIST | |
| Inp | 1824.00 | NIST | |
| Inp | 1832.00 | NIST | |
| Inp | 1840.00 | NIST | |
| Inp | 1818.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1833.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1780.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1802.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1811.00 | NIST | |
| Inp | 1769.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1835.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1807.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1818.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1798.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1802.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1850.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1764.00 | NIST | |
| Inp | 1848.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1778.00 | NIST | |
| Inp | 1761.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1838.00 | NIST | |
| Inp | 1809.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1789.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1806.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1789.00 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1836.00 | NIST | |
| Inp | 1842.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1774.00 | NIST | |
| Inp | 1779.00 | NIST | |
| Inp | 1784.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1776.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1764.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1841.00 | NIST | |
| Inp | 1837.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1771.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1776.00 | NIST | |
| Inp | 1777.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1801.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | Outlier 306.60 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1798.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1841.00 | NIST | |
| Inp | 1840.00 | NIST | |
| Inp | 1832.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Tfus | [505.40; 510.40] | K |
|
| Tfus | 510.40 | K | Aq. Sol... |
| Tfus | 510.15 | K | Thermod... |
| Tfus | Outlier 505.40 | K | Solubil... |
| Tfus | 508.75 | K | DSC stu... |
| Tfus | 509.35 | K | Artific... |
| Tfus | 509.07 | K | Measure... |
| Tfus | 509.30 ± 0.10 | K | NIST |
| Tfus | 508.00 ± 1.00 | K | NIST |
| Ttriple | 508.30 ± 1.50 | K | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [173.20; 232.00] | J/mol×K | [298.00; 298.15] |
|
| Cp,solid | 173.20 | J/mol×K | 298.00 | NIST |
| Cp,solid | 232.00 | J/mol×K | 298.15 | NIST |
| ΔfusH | [18.30; 24.80] | kJ/mol | [507.70; 510.20] |
|
| ΔfusH | 24.80 | kJ/mol | 507.70 | NIST |
| ΔfusH | 20.95 | kJ/mol | 508.30 | NIST |
| ΔfusH | 19.86 | kJ/mol | 509.50 | NIST |
| ΔfusH | 18.30 | kJ/mol | 510.00 | NIST |
| ΔfusH | 21.90 | kJ/mol | 510.20 | NIST |
| ΔfusH | 19.38 | kJ/mol | 510.20 | NIST |
| ΔsubH | [103.60; 112.60] | kJ/mol | [339.50; 423.00] |
|
| ΔsubH | 112.60 ± 2.40 | kJ/mol | 339.50 | NIST |
| ΔsubH | 103.60 | kJ/mol | 423.00 | NIST |
| ΔvapH | 64.90 ± 2.40 | kJ/mol | 688.50 | NIST |
| Psub | [1.70e-04; 1.42] | kPa | [366.20; 488.60] |
|
| Psub | 1.70e-04 | kPa | 366.20 | Thermod... |
| Psub | 3.30e-04 | kPa | 373.30 | Thermod... |
| Psub | 5.50e-04 | kPa | 379.90 | Thermod... |
| Psub | 7.70e-04 | kPa | 383.90 | Thermod... |
| Psub | 1.06e-03 | kPa | 386.90 | Thermod... |
| Psub | 1.28e-03 | kPa | 389.80 | Thermod... |
| Psub | 3.10e-03 | kPa | 394.70 | Fast sc... |
| Psub | 2.23e-03 | kPa | 395.90 | Thermod... |
| Psub | 3.50e-03 | kPa | 398.40 | Fast sc... |
| Psub | 3.90e-03 | kPa | 399.80 | Fast sc... |
| Psub | 3.38e-03 | kPa | 400.90 | Thermod... |
| Psub | 6.70e-03 | kPa | 404.10 | Fast sc... |
| Psub | 4.41e-03 | kPa | 405.00 | Thermod... |
| Psub | 5.25e-03 | kPa | 406.00 | Thermod... |
| Psub | 5.77e-03 | kPa | 408.00 | Thermod... |
| Psub | 9.20e-03 | kPa | 408.20 | Fast sc... |
| Psub | 9.90e-03 | kPa | 409.70 | Fast sc... |
| Psub | 6.93e-03 | kPa | 410.10 | Thermod... |
| Psub | 0.01 | kPa | 413.50 | Fast sc... |
| Psub | 0.02 | kPa | 417.90 | Fast sc... |
| Psub | 0.02 | kPa | 419.50 | Fast sc... |
| Psub | 0.02 | kPa | 422.80 | Fast sc... |
| Psub | 0.03 | kPa | 427.70 | Fast sc... |
| Psub | 0.04 | kPa | 429.40 | Fast sc... |
| Psub | 0.05 | kPa | 432.20 | Fast sc... |
| Psub | 0.07 | kPa | 437.40 | Fast sc... |
| Psub | 0.07 | kPa | 439.30 | Fast sc... |
| Psub | 0.09 | kPa | 441.60 | Fast sc... |
| Psub | 0.13 | kPa | 447.20 | Fast sc... |
| Psub | 0.16 | kPa | 449.10 | Fast sc... |
| Psub | 0.16 | kPa | 451.00 | Fast sc... |
| Psub | 0.23 | kPa | 457.00 | Fast sc... |
| Psub | 0.26 | kPa | 459.00 | Fast sc... |
| Psub | 0.29 | kPa | 460.40 | Fast sc... |
| Psub | 0.41 | kPa | 466.70 | Fast sc... |
| Psub | 0.48 | kPa | 468.90 | Fast sc... |
| Psub | 0.49 | kPa | 469.80 | Fast sc... |
| Psub | 0.72 | kPa | 476.50 | Fast sc... |
| Psub | 0.83 | kPa | 478.70 | Fast sc... |
| Psub | 0.91 | kPa | 479.20 | Fast sc... |
| Psub | 1.08 | kPa | 486.20 | Fast sc... |
| Psub | 1.42 | kPa | 488.60 | Fast sc... |
Similar Compounds
Find more compounds similar to caffeine.
Mixtures
- caffeine + Water
- caffeine + Propanoic acid, 2-hydroxy-, ethyl ester + Water
- Acetaminophen + caffeine
- Ethanol + caffeine
- caffeine + Methyl Alcohol
- 1-Propanol + caffeine
- caffeine + Ethyl Acetate
- caffeine + Acetone
- Magnesium chloride + caffeine + Water
- 4-Aminobutanoic acid + caffeine + Water
- sodium chloride + caffeine + Water
- Carbon dioxide + caffeine
Sources
- Crippen Method
- Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 K-363 K
- The standard molar enthalpy of formation, molar heat capacities, and thermal stability of anhydrous caffeine
- Thermodynamic properties of caffeine: Reconciliation of available experimental data
- Apparent molar volumes and viscosity B-coefficients of caffeine in aqueous thorium nitrate solutions at T = (298.15, 308.15, and 318.15) K
- Solubility of high-value compounds in ethyl lactate: Measurements and modelling
- Equilibrium partitioning of drug molecules between aqueous and amino acid ester-based ionic liquids
- Solubility of high-value compounds in environmentally friendly solvents liquid poly(ethylene glycol) and ionic liquids: Experimental study and thermodynamic analysis
- DSC study and phase diagrams calculation of binary systems of paracetamol
- Artificial neural networks as a supporting tool for compatibility study based on thermogravimetric data
- 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 of Azoxystrobin and Benflumetol in Compressed CO2-Measured by the Static Precise Mass Measuring Method
- Effect of Caffeine on the Physicochemical Properties of Neurotransmitter GABA: Thermodynamic and Theoretical Approach
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
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