- InChI
- InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
- InChI Key
- SHBTUGJAKBRBBJ-UHFFFAOYSA-N
- Formula
- C8H12N2O2S
- SMILES
- CCN1C(=O)CC(=O)N(CC)C1=S
- Molecular Weight1
- 200.26
- Other Names
-
- 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- ρs : Solid Density (kg/m3).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 35.50 | kJ/mol | Thermophysical Study of 2-Thiobarbituric Acids by Differential Scanning Calorimetry |
| logPoct/wat | 0.372 | Crippen Calculated Property | |
| McVol | 147.870 | ml/mol | McGowan Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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 |
|---|---|---|---|---|
| ρs | 1610.00 | kg/m3 | 293.00 | Thermochemistry of 1,3-diethylbarbituric and 1,3-diethyl-2-thiobarbituric acids: Experimental and computational study |
Similar Compounds
Find more compounds similar to 1,3-diethyl-2-thiobarbituric acid.
Sources
- Cheméo Relay (1.0)
- 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
- Crippen Method
- Thermochemistry of 1,3-diethylbarbituric and 1,3-diethyl-2-thiobarbituric acids: Experimental and computational study
- Thermophysical Study of 2-Thiobarbituric Acids by Differential Scanning Calorimetry
- McGowan Method
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