- 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
- 238.28
- CAS
- 76-73-3
- Other Names
-
- (.+/-.))-Secobarbital
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propen-1-yl)-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-
- 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
- Secobarbitone
- Seconal
- 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° | -37.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -438.78 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.78 | kJ/mol | Joback Calculated Property |
| log10WS | [-2.36; -2.36] |
|
|
| log10WS | -2.36 | Aq. Sol... | |
| log10WS | -2.36 | Estimat... | |
| logPoct/wat | 1.351 | Crippen Calculated Property | |
| McVol | 189.450 | ml/mol | McGowan Calculated Property |
| Pc | 2726.86 | kPa | Joback Calculated Property |
| Inp | [1757.00; 1831.30] |
|
|
| 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 | 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 | 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 | 1795.00 | NIST | |
| Inp | 1763.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | Outlier 1831.30 | NIST | |
| Inp | 1769.00 | NIST | |
| Inp | 1770.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Tboil | 790.55 | K | Joback Calculated Property |
| Tc | 1042.34 | K | Joback Calculated Property |
| Tfus | [356.70; 370.65] | K |
|
| Tfus | 370.65 | K | Aq. Sol... |
| Tfus | 356.70 ± 2.00 | K | NIST |
| Vc | 0.709 | m3/kmol | Joback Calculated Property |
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 Secobarbital.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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that the value is more than 2 standard deviations away from the
property mean.