- InChI
- InChI=1S/C6H11NS/c1-5(2)6(3)7-4-8/h5-6H,1-3H3
- InChI Key
- YAVRRVJBEIYPRH-UHFFFAOYSA-N
- Formula
- C6H11NS
- SMILES
- CC(C)C(C)N=C=S
- Molecular Weight1
- 129.22
- CAS
- 201224-92-2
- 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).
- 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 | 0.2834 | Relay (1.0) Calculated Property | |
| ΔfG° | 160.75 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 42.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 44.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.94 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.134 | Crippen Calculated Property | |
| McVol | 113.130 | ml/mol | McGowan Calculated Property |
| Pc | 3243.03 | kPa | Joback Calculated Property |
| Tboil | 417.85 | K | Relay (1.0) Calculated Property |
| Tc | 611.57 | K | Relay (1.0) Calculated Property |
| Tfus | 234.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.385 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![Bicyclo[2.2.1]heptane, 2-isothiocyanato-, exo-.](data:image/png;base64,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)
Find more compounds similar to 3-Methyl-2-butylisothiocyanate.
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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