- InChI
- InChI=1S/C8H15NS/c1-3-4-8(2)5-6-9-7-10/h8H,3-6H2,1-2H3
- InChI Key
- TXKNVIMTEJTWJQ-UHFFFAOYSA-N
- Formula
- C8H15NS
- SMILES
- CCCC(C)CCN=C=S
- Molecular Weight1
- 157.28
- 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).
- 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 | 0.3888 | Relay (1.0) Calculated Property | |
| ΔfG° | 175.26 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 0.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 55.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.92 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.916 | Crippen Calculated Property | |
| McVol | 141.310 | ml/mol | McGowan Calculated Property |
| Pc | 2613.74 | kPa | Joback Calculated Property |
| Tboil | 471.64 | K | Relay (1.0) Calculated Property |
| Tc | 674.44 | K | Relay (1.0) Calculated Property |
| Tfus | 200.08 | K | Relay (1.0) Calculated Property |
| Vc | 0.484 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Similar Compounds
Find more compounds similar to 3-Methylhexyl 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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