- 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
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion 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).
- Psub : Sublimation pressure (kPa).
- ρs : Solid Density (kg/m3).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 35.50 ± 0.50 | kJ/mol | Thermop... |
| log10WS | -1.10 | Crippen Calculated Property | |
| logPoct/wat | 0.372 | Crippen Calculated Property | |
| McVol | 147.870 | ml/mol | McGowan Calculated Property |
| Ttriple | 377.10 ± 0.20 | K | Thermop... |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [213.50; 287.20] | J/mol×K | [265.15; 365.15] | 
|
|
T(K) Solid phase heat capacity (J/mol×K) 220 240 260 280 300 350 | ||||
| Cp,solid | 213.50 ± 2.60 | J/mol×K | 265.15 | Thermop... |
| Cp,solid | 217.30 ± 2.50 | J/mol×K | 270.15 | Thermop... |
| Cp,solid | 219.80 ± 2.30 | J/mol×K | 273.15 | Thermop... |
| Cp,solid | 221.20 ± 2.50 | J/mol×K | 275.15 | Thermop... |
| Cp,solid | 224.50 ± 2.10 | J/mol×K | 280.15 | Thermop... |
| Cp,solid | 227.70 ± 2.00 | J/mol×K | 285.15 | Thermop... |
| Cp,solid | 230.40 ± 2.20 | J/mol×K | 290.15 | Thermop... |
| Cp,solid | 233.70 ± 2.50 | J/mol×K | 295.15 | Thermop... |
| Cp,solid | 236.90 ± 2.10 | J/mol×K | 298.15 | Thermop... |
| Cp,solid | 238.90 ± 3.10 | J/mol×K | 300.15 | Thermop... |
| Cp,solid | 240.80 ± 2.60 | J/mol×K | 305.15 | Thermop... |
| Cp,solid | 244.80 ± 3.30 | J/mol×K | 310.15 | Thermop... |
| Cp,solid | 249.80 ± 4.60 | J/mol×K | 315.15 | Thermop... |
| Cp,solid | 252.90 ± 4.90 | J/mol×K | 320.15 | Thermop... |
| Cp,solid | 256.10 ± 7.30 | J/mol×K | 325.15 | Thermop... |
| Cp,solid | 259.70 ± 7.50 | J/mol×K | 330.15 | Thermop... |
| Cp,solid | 263.10 ± 7.70 | J/mol×K | 335.15 | Thermop... |
| Cp,solid | 266.50 ± 8.00 | J/mol×K | 340.15 | Thermop... |
| Cp,solid | 269.70 ± 7.60 | J/mol×K | 345.15 | Thermop... |
| Cp,solid | 273.30 ± 8.30 | J/mol×K | 350.15 | Thermop... |
| Cp,solid | 277.80 ± 8.40 | J/mol×K | 355.15 | Thermop... |
| Cp,solid | 282.30 ± 8.90 | J/mol×K | 360.15 | Thermop... |
| Cp,solid | 287.20 ± 9.30 | J/mol×K | 365.15 | Thermop... |
| Psub | [3.90e-04; 0.04] | kPa | [327.30; 375.90] |
|
|
T(K) Sublimation pressure (kPa) 0 5.00e-3 0.01 0.02 0.02 0.03 0.03 0.04 340 360 | ||||
| Psub | 3.90e-04 | kPa | 327.30 | Thermoc... |
| Psub | 7.40e-04 | kPa | 333.60 | Thermoc... |
| Psub | 1.10e-03 | kPa | 337.70 | Thermoc... |
| Psub | 1.35e-03 | kPa | 340.00 | Thermoc... |
| Psub | 1.85e-03 | kPa | 343.00 | Thermoc... |
| Psub | 2.93e-03 | kPa | 348.00 | Thermoc... |
| Psub | 3.40e-03 | kPa | 349.10 | Thermoc... |
| Psub | 3.84e-03 | kPa | 351.00 | Thermoc... |
| Psub | 4.89e-03 | kPa | 353.30 | Thermoc... |
| Psub | 5.51e-03 | kPa | 354.10 | Thermoc... |
| Psub | 6.34e-03 | kPa | 355.30 | Thermoc... |
| Psub | 7.56e-03 | kPa | 358.10 | Thermoc... |
| Psub | 0.01 | kPa | 362.40 | Thermoc... |
| Psub | 0.02 | kPa | 367.70 | Thermoc... |
| Psub | 0.02 | kPa | 368.60 | Thermoc... |
| Psub | 0.02 | kPa | 370.70 | Thermoc... |
| Psub | 0.03 | kPa | 372.20 | Thermoc... |
| Psub | 0.04 | kPa | 375.70 | Thermoc... |
| Psub | 0.03 | kPa | 375.90 | Thermoc... |
| ρs | 1610.00 | kg/m3 | 293.00 | Thermoc... |
Similar Compounds
Find more compounds similar to 1,3-diethyl-2-thiobarbituric acid.
Sources
- 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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