- InChI
- InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
- InChI Key
- UORJNBVJVRLXMQ-UHFFFAOYSA-N
- Formula
- C10H14N2O3
- SMILES
- C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
- Molecular Weight1
- 210.23
- CAS
- 77-02-1
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-
- 5-Allyl-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-Allyl-5-isopropylbarbital
- 5-Allyl-5-isopropylbarbiturate
- 5-Allyl-5-isopropylbarbituric acid
- 5-Isopropyl-5-allylbarbituric acid
- 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
- Allional
- Allonal
- Allylisopropylbarbituric acid
- Allylisopropylmalonylurea
- Allylpropymal
- Allypropymal
- Alurate
- Alurate Elixir Verdum
- Aprobarbita
- Aprobarbitone
- Aprozal
- Barbituric acid, 5-allyl-5-isopropyl-
- Isonal
- Isopropylallylbarbituric acid
- NSC 120769
- Numal
- Propallylonal M (des-Br)
- 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° | -54.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -397.50 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.33 | kJ/mol | Joback Calculated Property |
| log10WS | [-1.71; -1.71] |
|
|
| log10WS | -1.71 | Aq. Sol... | |
| log10WS | -1.71 | Estimat... | |
| log10WS | -1.71 | Rytting... | |
| logPoct/wat | 0.571 | Crippen Calculated Property | |
| McVol | 161.270 | ml/mol | McGowan Calculated Property |
| Pc | 3368.44 | kPa | Joback Calculated Property |
| Inp | [1592.00; 1627.00] |
|
|
| Inp | 1600.00 | NIST | |
| Inp | 1620.00 | NIST | |
| Inp | 1610.00 | NIST | |
| Inp | 1610.00 | NIST | |
| Inp | 1598.00 | NIST | |
| Inp | 1592.00 | NIST | |
| Inp | 1627.00 | NIST | |
| Inp | 1594.00 | NIST | |
| Inp | 1594.00 | NIST | |
| Inp | 1620.00 | NIST | |
| Inp | 1619.00 | NIST | |
| Inp | 1610.00 | NIST | |
| Inp | 1621.00 | NIST | |
| Inp | 1622.00 | NIST | |
| Inp | 1617.00 | NIST | |
| Inp | 1620.00 | NIST | |
| Inp | 1627.00 | NIST | |
| Inp | 1610.00 | NIST | |
| Tboil | 744.79 | K | Joback Calculated Property |
| Tc | 1008.19 | K | Joback Calculated Property |
| Tfus | 414.72 | K | Aq. Sol... |
| Vc | 0.597 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [470.14; 561.87] | J/mol×K | [744.79; 1008.19] |
|
| Cp,gas | 470.14 | J/mol×K | 744.79 | Joback Calculated Property |
| Cp,gas | 487.71 | J/mol×K | 788.69 | Joback Calculated Property |
| Cp,gas | 504.35 | J/mol×K | 832.59 | Joback Calculated Property |
| Cp,gas | 520.07 | J/mol×K | 876.49 | Joback Calculated Property |
| Cp,gas | 534.89 | J/mol×K | 920.39 | Joback Calculated Property |
| Cp,gas | 548.82 | J/mol×K | 964.29 | Joback Calculated Property |
| Cp,gas | 561.87 | J/mol×K | 1008.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Aprobarbital.
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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