- 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
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5771 | Relay (1.0) Calculated Property | |
| ΔfG° | -173.71 | kJ/mol | Joback Calculated Property |
| 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 |
| ΔvapH° | 74.41 | kJ/mol | Relay (1.0) Calculated Property |
| 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 |
| Pc | 7721.75 | kPa | Joback Calculated Property |
| Tboil | 524.93 | K | Relay (1.0) Calculated Property |
| Tc | 802.20 | K | Relay (1.0) Calculated Property |
| Tfus | 555.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.259 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [147.22; 198.84] | J/mol×K | [588.55; 866.86] |
|
| Cp,gas | 147.22 | J/mol×K | 588.55 | Joback Calculated Property |
| Cp,gas | 157.14 | J/mol×K | 634.94 | Joback Calculated Property |
| Cp,gas | 166.79 | J/mol×K | 681.32 | Joback Calculated Property |
| Cp,gas | 175.96 | J/mol×K | 727.71 | Joback Calculated Property |
| Cp,gas | 184.49 | J/mol×K | 774.09 | Joback Calculated Property |
| Cp,gas | 192.18 | J/mol×K | 820.48 | Joback Calculated Property |
| Cp,gas | 198.84 | J/mol×K | 866.86 | Joback Calculated Property |
| ΔsubH | 114.60 ± 0.60 | kJ/mol | 393.50 | NIST |
Similar Compounds
Find more compounds similar to 2,4,5-Trioxoimidazolidine.
Sources
- Cheméo Relay (1.0)
- 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
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