- InChI
- InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
- InChI Key
- ISAKRJDGNUQOIC-UHFFFAOYSA-N
- Formula
- C4H4N2O2
- SMILES
- O=c1cc[nH]c(=O)[nH]1
- Molecular Weight1
- 112.09
- CAS
- 66-22-8
- Other Names
-
- 1H-Pyrimidine-2,4-dione
- 2,4(1H,3H)-pyrimidinedione
- 2,4-Dioxypyrimidine
- 2,4-dihydroxypyrimidine
- 2,4-dioxopyrimidine
- 2,4-pyrimidinediol
- 2,4-pyrimidinedione
- 2,6-Dihydroxypyrimidine
- 2-Hydroxy-4(1H)-pyrimidinone
- 2-Hydroxy-4(3H)-pyrimidinone
- 4-Hydroxy-2(1H)-pyrimidinone
- NSC 3970
- RU 12709
- Ura
- hybar X
- pirod
- pyrod
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation 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).
- ρl : Liquid Density (kg/m3).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | [858.00; 872.70] | kJ/mol |
|
| PAff | 872.70 | kJ/mol | NIST |
| PAff | 858.00 | kJ/mol | NIST |
| BasG | 841.70 | kJ/mol | NIST |
| ΔcH°solid | [-1721.30; -1716.14] | kJ/mol |
|
| ΔcH°solid | -1721.30 ± 2.20 | kJ/mol | NIST |
| ΔcH°solid | -1716.14 ± 0.28 | kJ/mol | NIST |
| EA | [0.05; 2.49] | eV |
|
| EA | 0.08 | eV | NIST |
| EA | 0.09 ± 0.01 | eV | NIST |
| EA | 0.05 ± 0.04 | eV | NIST |
| EA | 0.09 ± 0.01 | eV | NIST |
| EA | 2.49 ± 0.10 | eV | NIST |
| ΔfH°gas | -303.10 ± 2.30 | kJ/mol | NIST |
| ΔfH°solid | [-429.56; -424.40] | kJ/mol |
|
| ΔfH°solid | -424.40 ± 2.50 | kJ/mol | NIST |
| ΔfH°solid | -429.56 ± 0.60 | kJ/mol | NIST |
| ΔsubH° | [84.00; 131.00] | kJ/mol |
|
| ΔsubH° | 131.00 ± 5.00 | kJ/mol | NIST |
| ΔsubH° | 126.50 ± 2.20 | kJ/mol | NIST |
| ΔsubH° | 84.00 | kJ/mol | NIST |
| IE | [9.20; 9.80] | eV |
|
| IE | Outlier 9.20 | eV | NIST |
| IE | 9.40 ± 0.10 | eV | NIST |
| IE | 9.53 ± 0.02 | eV | NIST |
| IE | 9.80 ± 0.10 | eV | NIST |
| IE | 9.68 | eV | NIST |
| IE | 9.60 | eV | NIST |
| IE | 9.45 | eV | NIST |
| IE | 9.50 ± 0.03 | eV | NIST |
| IE | 9.59 | eV | NIST |
| log10WS | [-1.61; -1.49] |
|
|
| log10WS | -1.61 | Aq. Solubility Prediction | |
| log10WS | -1.49 | Estimated Solubility | |
| logPoct/wat | -1.901 | Crippen Calculated Property | |
| McVol | 75.160 | ml/mol | McGowan Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
Similar Compounds
Find more compounds similar to Uracil.
Mixtures
Sources
- 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
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- Volumetric studies on nucleic acid bases and nucleosides in aqueous guanidine hydrochloride solutions at T = (288.15 to 318.15) K and at atmospheric pressure
- Thermochemistry of uracil and thymine revisited
- Solvation behavior of some nucleic acid bases and nucleosides in water and in aqueous guanidine hydrochloride solutions: Viscometric, calorimetric and spectroscopic approach
- Volumetric and transport properties of betaine hydrochloride drug in aqueous uracil solutions at T = (298.15-318.15) K
- Thermodynamic Investigation of Uracil and Its Halo Derivatives. Enthalpies of Solution and Solvation in Methanol
- Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
- Solubilities in Water of Uracil and Its Halogenated Derivatives
- Measurement and Correlation of Solubility of Uracil in Supercritical Carbon Dioxide
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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