- InChI
- InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)
- InChI Key
- LSAOZCAKUIANSQ-UHFFFAOYSA-N
- Formula
- C11H10N2O3
- SMILES
- CC1(c2ccccc2)C(=O)NC(=O)NC1=O
- Molecular Weight1
- 218.21
- CAS
- 76-94-8
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-methyl-5-phenyl-
- 5-Methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-Methyl-5-phenylbarbituric acid
- 5-Methyl-5-phenylbarbityric acid
- 5-Phenyl-5-methylbarbituric acid
- 5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
- Barbituric acid, 5-methyl-5-phenyl-
- Eudan
- Heptobarbital
- Mephebarbital
- Methylphenylbarbital
- NSC 80543
- Rutonal
- 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° | -19.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -301.76 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.89 | kJ/mol | Joback Calculated Property |
| log10WS | -2.46 | Aq. Sol... | |
| logPoct/wat | 0.310 | Crippen Calculated Property | |
| McVol | 155.900 | ml/mol | McGowan Calculated Property |
| Pc | 4227.54 | kPa | Joback Calculated Property |
| Inp | [1860.00; 1880.00] |
|
|
| Inp | 1860.00 | NIST | |
| Inp | 1880.00 | NIST | |
| Tboil | 798.11 | K | Joback Calculated Property |
| Tc | 1096.03 | K | Joback Calculated Property |
| Tfus | 497.40 | K | Aq. Sol... |
| Vc | 0.570 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [457.83; 543.87] | J/mol×K | [798.11; 1096.03] |
|
| Cp,gas | 457.83 | J/mol×K | 798.11 | Joback Calculated Property |
| Cp,gas | 475.06 | J/mol×K | 847.76 | Joback Calculated Property |
| Cp,gas | 491.09 | J/mol×K | 897.42 | Joback Calculated Property |
| Cp,gas | 505.95 | J/mol×K | 947.07 | Joback Calculated Property |
| Cp,gas | 519.67 | J/mol×K | 996.73 | Joback Calculated Property |
| Cp,gas | 532.30 | J/mol×K | 1046.38 | Joback Calculated Property |
| Cp,gas | 543.87 | J/mol×K | 1096.03 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phenylmethylbarbituric acid.
Sources
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