- InChI
- InChI=1S/C3H6S2/c1-3(4)5-2/h1-2H3
- InChI Key
- PFWSEYMNCOMKDX-UHFFFAOYSA-N
- Formula
- C3H6S2
- SMILES
- CSC(C)=S
- Molecular Weight1
- 106.21
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 860.70 | kJ/mol | NIST |
| BasG | 831.50 | kJ/mol | NIST |
| ΔfH°gas | 36.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.58 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.10; 8.50] | eV |
|
| IE | 8.10 | eV | NIST |
| IE | 8.50 | eV | NIST |
| logPoct/wat | 1.697 | Crippen Calculated Property | |
| McVol | 81.530 | ml/mol | McGowan Calculated Property |
| Inp | 831.00 | NIST | |
| Tboil | 399.19 | K | Relay (1.0) Calculated Property |
| Tfus | 214.97 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [97.76; 195.59] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.21700e+01 | |||
| Coefficient B | 3.90620e-01 | |||
| Coefficient C | -3.10600e-04 | |||
| Coefficient D | 1.03400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 97.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 116.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 131.75 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 145.13 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 156.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 166.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 174.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 182.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 189.10 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 195.59 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Methyl dithioacetate.
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
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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