- InChI
- InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
- InChI Key
- POJWUDADGALRAB-UHFFFAOYSA-N
- Formula
- C4H6N4O3
- SMILES
- NC(=O)NC1NC(=O)NC1=O
- Molecular Weight1
- 158.12
- CAS
- 97-59-6
- Other Names
-
- 2,5-Dioxo-4-imidazolidinyl-urea
- 2,5-Imidazolidinedione, 4-ureido-
- 5-Ureidohydantoin
- 5-Ureidohydrantoin
- AVC/Dienestrolcream
- Alantan
- Allantol
- Cordianine
- Fancol TOIN
- Glyoxyldiureid
- Glyoxyldiureide
- Glyoxylic diureide
- Hydantoin, 5-ureido-
- NSC 7606
- Psoralon
- Sebical
- Septalan
- Urea, (2,5-dioxo-4-imidazolidinyl)-
- Urea, N-(2,5-dioxo-4-imidazolidinyl)-
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (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).
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- 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 | 0.7068 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-1714.00; -1708.90] | kJ/mol |
|
| ΔcH°solid | -1714.00 ± 0.67 | kJ/mol | NIST |
| ΔcH°solid | -1708.90 | kJ/mol | NIST |
| ΔfG° | -23.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -507.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -717.56 ± 0.71 | kJ/mol | NIST |
| ΔfusH° | 30.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.60; -1.60] |
|
|
| log10WS | -1.60 | Aq. Solubility Prediction | |
| log10WS | -1.60 | Estimated Solubility | |
| logPoct/wat | -2.180 | Crippen Calculated Property | |
| McVol | 100.990 | ml/mol | McGowan Calculated Property |
| Pc | 7317.64 | kPa | Joback Calculated Property |
| S°solid,1 bar | 195.00 | J/mol×K | NIST |
| Tboil | 529.89 | K | Relay (1.0) Calculated Property |
| Tc | 893.89 | K | Relay (1.0) Calculated Property |
| Tfus | 493.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.366 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [281.11; 329.88] | J/mol×K | [715.51; 981.00] |
|
| Cp,gas | 281.11 | J/mol×K | 715.51 | Joback Calculated Property |
| Cp,gas | 292.03 | J/mol×K | 759.76 | Joback Calculated Property |
| Cp,gas | 301.97 | J/mol×K | 804.01 | Joback Calculated Property |
| Cp,gas | 310.84 | J/mol×K | 848.26 | Joback Calculated Property |
| Cp,gas | 318.51 | J/mol×K | 892.50 | Joback Calculated Property |
| Cp,gas | 324.90 | J/mol×K | 936.75 | Joback Calculated Property |
| Cp,gas | 329.88 | J/mol×K | 981.00 | Joback Calculated Property |
| Cp,solid | 179.95 | J/mol×K | 296.60 | NIST |
Similar Compounds
Find more compounds similar to Allantoin.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- 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. Take the time to validate and double check the source of the data.