- InChI
- InChI=1S/C7H8N2O3/c1-2-3-4-5(10)8-7(12)9-6(4)11/h2,4H,1,3H2,(H2,8,9,10,11,12)
- InChI Key
- JLXDSDWQIIJSHV-UHFFFAOYSA-N
- Formula
- C7H8N2O3
- SMILES
- C=CCC1C(=O)NC(=O)NC1=O
- Molecular Weight1
- 168.15
- CAS
- 2565-43-7
- Other Names
-
- 5-allylbarbituric acid
- 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).
- 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).
- Inp : Non-polar retention indices.
- 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 |
|---|---|---|---|
| ΔfG° | -72.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -345.54 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.19 | kJ/mol | Joback Calculated Property |
| log10WS | -0.94 | Crippen Calculated Property | |
| logPoct/wat | -0.455 | Crippen Calculated Property | |
| McVol | 119.000 | ml/mol | McGowan Calculated Property |
| Pc | 4516.42 | kPa | Joback Calculated Property |
| Inp | [1660.00; 1660.00] |
|
|
| Inp | 1660.00 | NIST | |
| Inp | 1660.00 | NIST | |
| Tboil | 676.35 | K | Joback Calculated Property |
| Tc | 943.37 | K | Joback Calculated Property |
| Tfus | 588.99 | K | Joback Calculated Property |
| Vc | 0.436 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [317.72; 389.19] | J/mol×K | [676.35; 943.37] |
|
| Cp,gas | 317.72 | J/mol×K | 676.35 | Joback Calculated Property |
| Cp,gas | 332.83 | J/mol×K | 720.85 | Joback Calculated Property |
| Cp,gas | 346.88 | J/mol×K | 765.36 | Joback Calculated Property |
| Cp,gas | 359.70 | J/mol×K | 809.86 | Joback Calculated Property |
| Cp,gas | 371.13 | J/mol×K | 854.36 | Joback Calculated Property |
| Cp,gas | 381.02 | J/mol×K | 898.87 | Joback Calculated Property |
| Cp,gas | 389.19 | J/mol×K | 943.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Barbituric acid, 5-allyl-.
Sources
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