- InChI
- InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
- InChI Key
- ZFWFRTVIIMTOLY-UHFFFAOYSA-N
- Formula
- C5H9NS
- SMILES
- CC(C)(C)N=C=S
- Molecular Weight1
- 115.20
- CAS
- 590-42-1
- Other Names
-
- Isothiocyanic acid, tert-butyl ester
- t-Butyl isothiocyanate
- tert-Butyl Isothiocyanate
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| IE | 9.06 | eV | NIST |
| logPoct/wat | 1.888 | Crippen Calculated Property | |
| McVol | 99.040 | ml/mol | McGowan Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.
Similar Compounds
Find more compounds similar to Propane, 2-isothiocyanato-2-methyl-.
Sources
- 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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