- InChI
- InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
- InChI Key
- RVBUGGBMJDPOST-UHFFFAOYSA-N
- Formula
- C4H4N2O2S
- SMILES
- O=C1CC(=O)NC(=S)N1
- Molecular Weight1
- 144.15
- CAS
- 504-17-6
- Other Names
-
- 4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-
- Bathyran
- Thiobarbituric acid
- 2-Mercapto-4,6-dihydroxypyrimidine
- 2-Thio-4,6-dioxypyrimidine
- 2-Thiobarbituric acid
- 4,6(1H,5H)-Pyrimidinedione, 2-mercapto-
- 4,6-Dihydroxy-2-thiopyrimidine
- 4,6-Dihydroxy-2-mercaptopyrimidine
- USAF EK-660
- Austranal
- 2-Mercaptobarbituric acid
- NSC 4733
- 1,2,3,4,5,6-Hexahydro-4,6-dioxopyrimidine-2-thione
- 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).
- ΔsubH : Enthalpy of sublimation 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).
- 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° | 36.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -135.91 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.72 | kJ/mol | Joback Calculated Property |
| log10WS | -0.67 | Crippen Calculated Property | |
| logPoct/wat | -1.093 | Crippen Calculated Property | |
| McVol | 91.510 | ml/mol | McGowan Calculated Property |
| Pc | 7181.84 | kPa | Joback Calculated Property |
| Tboil | 620.52 | K | Joback Calculated Property |
| Tc | 906.30 | K | Joback Calculated Property |
| Tfus | 556.63 | K | Joback Calculated Property |
| Vc | 0.320 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [196.08; 247.47] | J/mol×K | [620.52; 906.30] | 
|
| Cp,gas | 196.08 | J/mol×K | 620.52 | Joback Calculated Property |
| Cp,gas | 206.51 | J/mol×K | 668.15 | Joback Calculated Property |
| Cp,gas | 216.34 | J/mol×K | 715.78 | Joback Calculated Property |
| Cp,gas | 225.45 | J/mol×K | 763.41 | Joback Calculated Property |
| Cp,gas | 233.74 | J/mol×K | 811.04 | Joback Calculated Property |
| Cp,gas | 241.12 | J/mol×K | 858.67 | Joback Calculated Property |
| Cp,gas | 247.47 | J/mol×K | 906.30 | Joback Calculated Property |
| ΔsubH | 110.00 ± 4.00 | kJ/mol | 430.50 | NIST |
Similar Compounds
Find more compounds similar to Barbituric acid, 2-thio-.
Sources
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