- InChI
- InChI=1S/C2H3NS/c1-3-2-4/h1H3
- InChI Key
- LGDSHSYDSCRFAB-UHFFFAOYSA-N
- Formula
- C2H3NS
- SMILES
- CN=C=S
- Molecular Weight1
- 73.12
- CAS
- 556-61-6
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔvapH° | 36.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.00 | Aq. Solubility Prediction | |
| logPoct/wat | 0.719 | Crippen Calculated Property | |
| McVol | 56.770 | ml/mol | McGowan Calculated Property |
| Inp | 742.00 | NIST | |
| Tfus | 307.48 | K | Aq. Solubility Prediction |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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 |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [284.56; 418.14] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51778e+01 | |||
| Coefficient B | -3.90615e+03 | |||
| Coefficient C | -2.22300e+01 | |||
| Temperature range, min. | 284.56 | |||
| Temperature range, max. | 418.14 | |||
| Pvap | 1.33 | kPa | 284.56 | Calculated Property |
| Pvap | 2.96 | kPa | 299.40 | Calculated Property |
| Pvap | 6.06 | kPa | 314.24 | Calculated Property |
| Pvap | 11.57 | kPa | 329.09 | Calculated Property |
| Pvap | 20.81 | kPa | 343.93 | Calculated Property |
| Pvap | 35.55 | kPa | 358.77 | Calculated Property |
| Pvap | 58.05 | kPa | 373.61 | Calculated Property |
| Pvap | 91.09 | kPa | 388.46 | Calculated Property |
| Pvap | 138.00 | kPa | 403.30 | Calculated Property |
| Pvap | 202.66 | kPa | 418.14 | Calculated Property |
Similar Compounds
Find more compounds similar to Methyl isothiocyanate.
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
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.