- InChI
- InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
- InChI Key
- UZVHFVZFNXBMQJ-UHFFFAOYSA-N
- Formula
- C11H16N2O3
- SMILES
- C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
- Molecular Weight1
- 224.26
- CAS
- 77-26-9
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-methylpropyl)-5-(2-propenyl)-
- 5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
- 5-Allyl-5-(2'-methyl-n-propyl) barbituric acid
- 5-Allyl-5-(2-methylpropyl)barbituric acid
- 5-Allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-Allyl-5-isobutylbarbituric acid
- Alisobumal
- Allylbarbital
- Allylbarbitone
- Allylbarbituric acid
- Allylisobutylbarbital
- Allylisobutylbarbituric acid
- Barbituric acid, 5-allyl-5-isobutyl-
- Butalbarbital
- Isobutylallylbarbituric acid
- Isobutylallylbarturic acid
- Itobarbital
- Optalidon
- Profundal
- Sandoptal
- Tetrallobarbital
- 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° | -46.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -418.14 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.56 | kJ/mol | Joback Calculated Property |
| log10WS | [-2.12; -2.12] |
|
|
| log10WS | -2.12 | Aq. Sol... | |
| log10WS | -2.12 | Rytting... | |
| logPoct/wat | 0.961 | Crippen Calculated Property | |
| McVol | 175.360 | ml/mol | McGowan Calculated Property |
| Pc | 3022.28 | kPa | Joback Calculated Property |
| Inp | [1632.00; 1706.10] |
|
|
| Inp | 1684.00 | NIST | |
| Inp | 1694.00 | NIST | |
| Inp | 1658.00 | NIST | |
| Inp | 1690.00 | NIST | |
| Inp | 1704.50 | NIST | |
| Inp | 1674.00 | NIST | |
| Inp | 1634.00 | NIST | |
| Inp | 1637.00 | NIST | |
| Inp | 1684.00 | NIST | |
| Inp | 1670.00 | NIST | |
| Inp | 1706.10 | NIST | |
| Inp | 1642.00 | NIST | |
| Inp | 1632.00 | NIST | |
| Inp | 1643.00 | NIST | |
| Inp | 1685.00 | NIST | |
| Inp | 1668.00 | NIST | |
| Inp | 1684.00 | NIST | |
| Inp | 1642.00 | NIST | |
| Tboil | 767.67 | K | Joback Calculated Property |
| Tc | 1025.00 | K | Joback Calculated Property |
| Tfus | 411.75 | K | Aq. Sol... |
| Vc | 0.652 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [524.76; 618.77] | J/mol×K | [767.67; 1025.00] |
|
| Cp,gas | 524.76 | J/mol×K | 767.67 | Joback Calculated Property |
| Cp,gas | 542.80 | J/mol×K | 810.56 | Joback Calculated Property |
| Cp,gas | 559.87 | J/mol×K | 853.45 | Joback Calculated Property |
| Cp,gas | 575.99 | J/mol×K | 896.34 | Joback Calculated Property |
| Cp,gas | 591.16 | J/mol×K | 939.22 | Joback Calculated Property |
| Cp,gas | 605.41 | J/mol×K | 982.11 | Joback Calculated Property |
| Cp,gas | 618.77 | J/mol×K | 1025.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butalbital.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
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