- InChI
- InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
- InChI Key
- VHBFEIBMZHEWSX-UHFFFAOYSA-N
- Formula
- C4H7NS
- SMILES
- CC(C)N=C=S
- Molecular Weight1
- 101.17
- CAS
- 2253-73-8
- Other Names
-
- Propane, 2-isothiocyanato-
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 |
|---|---|---|---|
| ω | 0.2296 | Relay (1.0) Calculated Property | |
| ΔfG° | 156.03 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 77.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 35.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.498 | Crippen Calculated Property | |
| McVol | 84.950 | ml/mol | McGowan Calculated Property |
| Pc | 4046.64 | kPa | Joback Calculated Property |
| Inp | [817.90; 837.00] |
|
|
| Inp | 817.90 | NIST | |
| Inp | 837.00 | NIST | |
| Inp | 835.00 | NIST | |
| Inp | 837.00 | NIST | |
| Inp | 835.00 | NIST | |
| I | 1177.00 | NIST | |
| Tboil | 381.17 | K | Relay (1.0) Calculated Property |
| Tc | 573.06 | K | Relay (1.0) Calculated Property |
| Tfus | 224.54 | K | Relay (1.0) Calculated Property |
| Vc | 0.303 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isopropyl 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
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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