- 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; 373.15] | K |
|
| Tfus | 373.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| 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 |
|---|---|---|---|---|
| ΔfusH | 22.90 | kJ/mol | 371.80 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [261.21; 662.68] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.48430e+01 | |||
| Coefficient B | 1.01204e+00 | |||
| Coefficient C | -4.15500e-04 | |||
| Coefficient D | 5.13000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 261.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 323.15 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 380.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 433.06 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 481.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 525.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 565.42 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 601.53 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 633.89 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 662.68 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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
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