- InChI
- InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
- InChI Key
- KQPKPCNLIDLUMF-UHFFFAOYSA-N
- Formula
- C12H18N2O3
- SMILES
-
C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=
O - Molecular Weight1
- 238.29
- Other Names
-
- (.+/-.))-Secobarbital
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propen-1-yl)-
- 2,4,6(1H,3H,5H)-Pyrimidinitrione, 5-(1-methylbutyl)-5-(2-propenyl)-
- 5-(1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione (secobarbital)
- 5-Allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-Allyl-5-(1-methylbutyl)barbituric acid
- 5-Allyl-5-(1-methylbutyl)malonylurea
- 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
- Barbituric acid, 5-allyl-5-(1-methylbutyl)-
- Barbosec
- Evronal
- Hypotrol
- Immenox
- Meballymal
- Quinalbarbital
- Quinalbarbitone
- Secobarbital
- Secobarbitone
- Seconal
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 25.28 | kJ/mol | Joback Calculated Property |
| log10WS | [-2.36; -2.36] |
|
|
| log10WS | -2.36 | Aq. Solubility Prediction | |
| log10WS | -2.36 | Estimated Solubility | |
| logPoct/wat | 1.351 | Crippen Calculated Property | |
| McVol | 189.450 | ml/mol | McGowan Calculated Property |
| Inp | [1757.00; 1831.30] |
|
|
| Inp | 1810.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1795.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1777.00 | NIST | |
| Inp | 1786.00 | NIST | |
| Inp | 1770.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1795.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1795.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | Outlier 1831.30 | NIST | |
| Inp | 1791.00 | NIST | |
| Inp | 1769.00 | NIST | |
| Inp | 1763.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1769.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1763.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1770.00 | NIST | |
| Inp | 1757.00 | NIST | |
| Inp | 1766.00 | NIST | |
| Inp | 1769.00 | NIST | |
| Inp | 1763.00 | NIST | |
| Inp | 1770.00 | NIST | |
| Inp | 1788.00 | NIST | |
| Inp | 1788.00 | NIST | |
| Inp | 1763.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1786.00 | NIST | |
| Inp | 1791.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1770.00 | NIST | |
| Inp | Outlier 1831.30 | NIST | |
| Inp | 1769.00 | NIST | |
| Inp | 1763.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Tfus | [356.70; 370.65] | K |
|
| Tfus | 370.65 | K | Aq. Solubility Prediction |
| Tfus | 356.70 ± 2.00 | K | NIST |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [580.58; 676.40] | J/mol×K | [790.55; 1042.34] |
|
| Cp,gas | 580.58 | J/mol×K | 790.55 | Joback Calculated Property |
| Cp,gas | 599.01 | J/mol×K | 832.52 | Joback Calculated Property |
| Cp,gas | 616.42 | J/mol×K | 874.48 | Joback Calculated Property |
| Cp,gas | 632.84 | J/mol×K | 916.45 | Joback Calculated Property |
| Cp,gas | 648.30 | J/mol×K | 958.41 | Joback Calculated Property |
| Cp,gas | 662.81 | J/mol×K | 1000.38 | Joback Calculated Property |
| Cp,gas | 676.40 | J/mol×K | 1042.34 | Joback Calculated Property |
| ΔfusH | 22.90 | kJ/mol | 371.80 | NIST |
Similar Compounds
Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-.
Sources
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
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that the value is more than 2 standard deviations away from the
property mean.