- 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-Dihydroxypyrimidine
- 2,4-Dioxopyrimidine
- 2,4-Dioxypyrimidine
- 2,4-Pyrimidinediol
- 2,4-Pyrimidinedione
- 2,6-Dihydroxypyrimidine
- 2-Hydroxy-4(1H)-pyrimidinone
- 2-Hydroxy-4(3H)-pyrimidinone
- 4-Hydroxy-2(1H)-pyrimidinone
- Hybar X
- NSC 3970
- Pirod
- Pyrod
- RU 12709
- Ura
- 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. Sol... | |
| log10WS | -1.49 | Estimat... | |
| logPoct/wat | -1.901 | Crippen Calculated Property | |
| McVol | 75.160 | ml/mol | McGowan Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [120.50; 157.40] | J/mol×K | [298.00; 343.15] |
|
|
T(K) Solid phase heat capacity (J/mol×K) 120 130 140 150 160 300 320 340 | ||||
| Cp,solid | 120.50 | J/mol×K | 298.00 | NIST |
| Cp,solid | 131.80 | J/mol×K | 298.15 | Heat Ca... |
| Cp,solid | 135.50 | J/mol×K | 303.15 | Heat Ca... |
| Cp,solid | 140.90 | J/mol×K | 308.15 | Heat Ca... |
| Cp,solid | 143.00 | J/mol×K | 313.15 | Heat Ca... |
| Cp,solid | 146.10 | J/mol×K | 318.15 | Heat Ca... |
| Cp,solid | 149.00 | J/mol×K | 323.15 | Heat Ca... |
| Cp,solid | 151.80 | J/mol×K | 328.15 | Heat Ca... |
| Cp,solid | 154.30 | J/mol×K | 333.15 | Heat Ca... |
| Cp,solid | 156.80 | J/mol×K | 338.15 | Heat Ca... |
| Cp,solid | 157.40 | J/mol×K | 343.15 | Heat Ca... |
| ΔsubH | [101.30; 134.00] | kJ/mol | [375.00; 522.50] |
|
|
T(K) Enthalpy of sublimation at a given temperature (kJ/mol) 100 105 110 115 120 125 130 135 400 450 500 | ||||
| ΔsubH | 125.30 ± 0.20 | kJ/mol | 375.00 | NIST |
| ΔsubH | 120.50 ± 1.30 | kJ/mol | 403.00 | NIST |
| ΔsubH | 101.30 | kJ/mol | 405.00 | NIST |
| ΔsubH | 121.70 | kJ/mol | 425.00 | NIST |
| ΔsubH | 120.50 ± 5.20 | kJ/mol | 425.50 | NIST |
| ΔsubH | 126.50 ± 2.20 | kJ/mol | 440.00 | NIST |
| ΔsubH | 127.00 ± 2.00 | kJ/mol | 444.00 | NIST |
| ΔsubH | 130.60 ± 4.00 | kJ/mol | 519.50 | NIST |
| ΔsubH | 134.00 ± 8.00 | kJ/mol | 522.50 | NIST |
| Psub | [2.20e-04; 9.05e-03] | kPa | [424.00; 472.40] |
|
|
T(K) Sublimation pressure (kPa) 0 2.00e-3 4.00e-3 6.00e-3 8.00e-3 440 460 | ||||
| Psub | 2.20e-04 | kPa | 424.00 | Thermoc... |
| Psub | 5.10e-04 | kPa | 434.10 | Thermoc... |
| Psub | 8.60e-04 | kPa | 440.00 | Thermoc... |
| Psub | 1.35e-03 | kPa | 446.00 | Thermoc... |
| Psub | 2.12e-03 | kPa | 451.90 | Thermoc... |
| Psub | 3.17e-03 | kPa | 457.70 | Thermoc... |
| Psub | 4.70e-03 | kPa | 462.60 | Thermoc... |
| Psub | 6.73e-03 | kPa | 467.40 | Thermoc... |
| Psub | 9.05e-03 | kPa | 472.40 | Thermoc... |
| ρl | [1070.30; 1097.60] | kg/m3 | [298.15; 343.15] |
|
|
T(K) Liquid Density (kg/m3) 1070 1075 1080 1085 1090 1095 1100 300 320 340 | ||||
| ρl | 1097.60 | kg/m3 | 298.15 | Nucleic... |
| ρl | 1094.50 | kg/m3 | 303.15 | Nucleic... |
| ρl | 1091.40 | kg/m3 | 308.15 | Nucleic... |
| ρl | 1088.40 | kg/m3 | 313.15 | Nucleic... |
| ρl | 1085.30 | kg/m3 | 318.15 | Nucleic... |
| ρl | 1082.30 | kg/m3 | 323.15 | Nucleic... |
| ρl | 1079.30 | kg/m3 | 328.15 | Nucleic... |
| ρl | 1076.20 | kg/m3 | 333.15 | Nucleic... |
| ρl | 1073.30 | kg/m3 | 338.15 | Nucleic... |
| ρl | 1070.30 | kg/m3 | 343.15 | Nucleic... |
Similar Compounds
Find more compounds similar to Uracil.
Mixtures
Sources
- Crippen Method
- Nucleic acid bases in 1-alkyl-3-methylimidazolium acetate ionic liquids: A thermophysical and ionic conductivity analysis
- 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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