- InChI
- InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
- InChI Key
- OXFSTTJBVAAALW-UHFFFAOYSA-N
- Formula
- C3H4N2S
- SMILES
- S=c1[nH]cc[nH]1
- Molecular Weight1
- 100.15
- Other Names
-
- 1,3-dihydro-2H-imidazole-2-thione
- 1,3-dihydroimidazole-2-thione
- ω : Acentric Factor.
- Cp,solid : Solid phase 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- ρs : Solid Density (kg/m3).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 |
|---|---|---|---|
| ω | 0.3422 | Relay (... Calculated Property | |
| ΔfG° | 145.43 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 162.42 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 17.48 | kJ/mol | Structu... |
| ΔvapH° | 119.54 | kJ/mol | Relay (... Calculated Property |
| IE | 7.76 | eV | Relay (... Calculated Property |
| log10WS | -1.28 | Relay (... Calculated Property | |
| logPoct/wat | 0.108 | Crippen Calculated Property | |
| McVol | 69.980 | ml/mol | McGowan Calculated Property |
| Pc | 6535.67 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 570.50 | K | Relay (... Calculated Property |
| Tc | 777.57 | K | Relay (... Calculated Property |
| Tfus | 456.21 | K | Relay (... Calculated Property |
| Ttriple | 503.50 | K | Structu... |
| Vc | 0.222 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [112.00; 116.50] | J/mol×K | [298.15; 333.15] | 
|
| Cp,solid | 112.00 | J/mol×K | 298.15 | Structu... |
| Cp,solid | 112.40 | J/mol×K | 303.15 | Structu... |
| Cp,solid | 112.90 | J/mol×K | 308.15 | Structu... |
| Cp,solid | 112.60 | J/mol×K | 313.15 | Structu... |
| Cp,solid | 113.40 | J/mol×K | 318.15 | Structu... |
| Cp,solid | 114.30 | J/mol×K | 323.15 | Structu... |
| Cp,solid | 115.30 | J/mol×K | 328.15 | Structu... |
| Cp,solid | 116.50 | J/mol×K | 333.15 | Structu... |
| ΔvapH | 114.40 | kJ/mol | 298.15 | Structu... |
| ρs | 1424.10 | kg/m3 | 296.00 | Structu... |
Similar Compounds
Find more compounds similar to 2-mercaptoimidazole.
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
- Structural and energetic characterization of anhydrous and hemihydrated 2-mercaptoimidazole: Calorimetric, X-ray diffraction, and computational studies
- McGowan Method
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