- InChI
- InChI=1S/C11H8N2O3/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,15,16)
- InChI Key
- CMWDWOZYVQQAMI-UHFFFAOYSA-N
- Formula
- C11H8N2O3
- SMILES
- O=C1NC(=O)C(=Cc2ccccc2)C(=O)N1
- Molecular Weight1
- 216.19
- CAS
- 27402-47-7
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(phenylmethylene)-
- 5-Benzylidenebarbituric acid
- 5-Benzylidene-2,4,6(1H,3H,5H)-pyrimidinetrione
- 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).
- 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° | 39.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -220.63 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.14 | kJ/mol | Joback Calculated Property |
| log10WS | -2.13 | Crippen Calculated Property | |
| logPoct/wat | 0.436 | Crippen Calculated Property | |
| McVol | 151.600 | ml/mol | McGowan Calculated Property |
| Pc | 4322.57 | kPa | Joback Calculated Property |
| Tboil | 809.18 | K | Joback Calculated Property |
| Tc | 1103.33 | K | Joback Calculated Property |
| Tfus | 676.85 | K | Joback Calculated Property |
| Vc | 0.555 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [430.05; 480.37] | J/mol×K | [809.18; 1103.33] | 
|
| Cp,gas | 430.05 | J/mol×K | 809.18 | Joback Calculated Property |
| Cp,gas | 444.08 | J/mol×K | 858.20 | Joback Calculated Property |
| Cp,gas | 456.06 | J/mol×K | 907.23 | Joback Calculated Property |
| Cp,gas | 465.84 | J/mol×K | 956.25 | Joback Calculated Property |
| Cp,gas | 473.25 | J/mol×K | 1005.28 | Joback Calculated Property |
| Cp,gas | 478.15 | J/mol×K | 1054.30 | Joback Calculated Property |
| Cp,gas | 480.37 | J/mol×K | 1103.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzalbarbituric acid.
Sources
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