- 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)-
- 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).
- 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 |
|---|---|---|---|
| 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 | -290.51 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -717.56 ± 0.71 | kJ/mol | NIST |
| ΔfusH° | 30.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.59 | kJ/mol | Joback Calculated Property |
| log10WS | [-1.60; -1.60] |
|
|
| log10WS | -1.60 | Aq. Sol... | |
| log10WS | -1.60 | Estimat... | |
| 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 | 715.51 | K | Joback Calculated Property |
| Tc | 981.00 | K | Joback Calculated Property |
| Tfus | 678.09 | K | Joback Calculated Property |
| Vc | 0.358 | m3/kmol | Joback 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
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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