- InChI
- InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)
- InChI Key
- ZFLIKDUSUDBGCD-UHFFFAOYSA-N
- Formula
- C3H2N2O3
- SMILES
- O=C1NC(=O)C(=O)N1
- Molecular Weight1
- 114.06
- CAS
- 120-89-8
- Other Names
-
- 2,4,5-Imidazolinetrione
- Imidazole-trione
- Imidazolidinetrione
- Oxalylurea
- Parabanic acid
- Trioxoimidazolidine
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -451.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 2.10 | kJ/mol | Structural studies of cyclic ureas: 2. Enthalpy of formation of parabanic acid |
| ΔsubH° | 119.40 ± 0.60 | kJ/mol | NIST |
| IE | 10.67 | eV | NIST |
| log10WS | [-0.40; -0.40] |
|
|
| log10WS | -0.40 | Aq. Solubility Prediction | |
| log10WS | -0.40 | Estimated Solubility | |
| logPoct/wat | -1.648 | Crippen Calculated Property | |
| McVol | 66.940 | 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
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 114.60 ± 0.60 | kJ/mol | 393.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [86.96; 210.57] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 7.68700e+01 | |||
| Coefficient B | -8.47000e-02 | |||
| Coefficient C | 5.31000e-04 | |||
| Coefficient D | -3.12600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 86.96 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 99.52 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 114.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 131.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 148.85 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 165.88 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 181.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 194.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 204.89 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 210.57 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,5-Trioxoimidazolidine.
Sources
- Cheméo Relay (1.0)
- 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
- Structural studies of cyclic ureas: 2. Enthalpy of formation of parabanic acid
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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