- InChI
- InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h4,6-7H,5H2,1-3H3,(H2,12,13,14,15,16)/b6-4+
- InChI Key
- PUAFBJFWUGOCOU-GQCTYLIASA-N
- Formula
- C11H16N2O3
- SMILES
- CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O
- Molecular Weight1
- 224.26
- CAS
- 17013-35-3
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methyl-2-butenyl)-
- 5-Ethyl-5-(1-methyl-2-butenyl)barbituric acid
- 5-Ethyl-5-(1-methyl-3-butenyl)-hexahydropyrimidin-2,4,6-trione
- 5-Ethyl-5-(1-methyl-2-butenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- Pentobarbital M (OH, -H2O)
- 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° | -53.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -426.35 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.18 | kJ/mol | Joback Calculated Property |
| log10WS | -2.37 | Crippen Calculated Property | |
| logPoct/wat | 0.961 | Crippen Calculated Property | |
| McVol | 175.360 | ml/mol | McGowan Calculated Property |
| Pc | 3055.79 | kPa | Joback Calculated Property |
| Inp | [1890.00; 1890.00] |
|
|
| Inp | 1890.00 | NIST | |
| Inp | 1890.00 | NIST | |
| Inp | 1890.00 | NIST | |
| Tboil | 775.15 | K | Joback Calculated Property |
| Tc | 1037.31 | K | Joback Calculated Property |
| Tfus | 639.65 | K | Joback Calculated Property |
| Vc | 0.651 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [525.19; 620.71] | J/mol×K | [775.15; 1037.31] |
|
| Cp,gas | 525.19 | J/mol×K | 775.15 | Joback Calculated Property |
| Cp,gas | 543.39 | J/mol×K | 818.84 | Joback Calculated Property |
| Cp,gas | 560.64 | J/mol×K | 862.54 | Joback Calculated Property |
| Cp,gas | 576.96 | J/mol×K | 906.23 | Joback Calculated Property |
| Cp,gas | 592.39 | J/mol×K | 949.92 | Joback Calculated Property |
| Cp,gas | 606.96 | J/mol×K | 993.62 | Joback Calculated Property |
| Cp,gas | 620.71 | J/mol×K | 1037.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Barbituric acid, 5-ethyl-5-(1-methyl-2-butenyl)-.
Sources
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