- InChI
- InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)
- InChI Key
- FDQGNLOWMMVRQL-UHFFFAOYSA-N
- Formula
- C10H12N2O3
- SMILES
- C=CCC1(CC=C)C(=O)NC(=O)NC1=O
- Molecular Weight1
- 208.21
- CAS
- 52-43-7
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-di-2-propenyl-
- 5,5-Di-2-propenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5,5-Diallylbarbital
- 5,5-Diallylbarbituric acid
- 5,5-di(prop-2-enyl)-1,3-diazinane-2,4,6-trione
- Allbarbital
- Allobarbitone
- Allybarbitural
- Allylbarbitural
- Alnox
- Alobarbital
- Barballyl
- Barbidal
- Barbituric acid, 5,5-diallyl-
- Curral
- Diadol
- Dial
- Dial (barbiturate)
- Diallylbarbital
- Diallymal
- Dorm
- Dormallyl
- Malil
- Malilum
- NSC-9324
- Novallyl
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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° | 35.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -266.79 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.05 | kJ/mol | Joback Calculated Property |
| log10WS | [-2.08; -1.80] |
|
|
| log10WS | -2.06 | Aq. Sol... | |
| log10WS | -2.08 | Estimat... | |
| log10WS | -1.80 | Rytting... | |
| logPoct/wat | 0.491 | Crippen Calculated Property | |
| McVol | 156.970 | ml/mol | McGowan Calculated Property |
| Pc | 3505.43 | kPa | Joback Calculated Property |
| Inp | [1564.00; 1610.00] |
|
|
| Inp | 1609.00 | NIST | |
| Inp | 1586.00 | NIST | |
| Inp | 1610.00 | NIST | |
| Inp | 1595.00 | NIST | |
| Inp | 1577.00 | NIST | |
| Inp | 1577.00 | NIST | |
| Inp | 1609.00 | NIST | |
| Inp | 1575.00 | NIST | |
| Inp | 1575.00 | NIST | |
| Inp | 1605.00 | NIST | |
| Inp | 1575.00 | NIST | |
| Inp | 1564.00 | NIST | |
| Inp | 1575.00 | NIST | |
| Inp | 1604.00 | NIST | |
| Inp | 1604.00 | NIST | |
| Inp | 1606.00 | NIST | |
| Inp | 1606.00 | NIST | |
| Inp | 1606.00 | NIST | |
| Inp | 1595.00 | NIST | |
| Inp | 1609.00 | NIST | |
| Inp | 1575.00 | NIST | |
| Tboil | 741.91 | K | Joback Calculated Property |
| Tc | 1005.43 | K | Joback Calculated Property |
| Tfus | 445.00 ± 4.00 | K | NIST |
| Vc | 0.584 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [444.87; 531.96] | J/mol×K | [741.91; 1005.43] |
|
| Cp,gas | 444.87 | J/mol×K | 741.91 | Joback Calculated Property |
| Cp,gas | 461.42 | J/mol×K | 785.83 | Joback Calculated Property |
| Cp,gas | 477.13 | J/mol×K | 829.75 | Joback Calculated Property |
| Cp,gas | 492.02 | J/mol×K | 873.67 | Joback Calculated Property |
| Cp,gas | 506.10 | J/mol×K | 917.59 | Joback Calculated Property |
| Cp,gas | 519.41 | J/mol×K | 961.51 | Joback Calculated Property |
| Cp,gas | 531.96 | J/mol×K | 1005.43 | Joback Calculated Property |
| ΔfusH | 32.31 | kJ/mol | 442.60 | NIST |
Similar Compounds
Find more compounds similar to Allobarbital.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
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