- InChI
- InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
- InChI Key
- JATNWMBUDXLMEO-UHFFFAOYSA-N
- Formula
- C6H11NS
- SMILES
- CC(C)CCN=C=S
- Molecular Weight1
- 129.22
- CAS
- 628-03-5
- Other Names
-
- 3-Methylbutyl isothiocyanate
- 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 | 0.3288 | Relay (... Calculated Property | |
| ΔfG° | 159.79 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 46.47 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 45.01 | kJ/mol | Relay (... Calculated Property |
| IE | 8.93 | eV | Relay (... Calculated Property |
| log10WS | -3.18 | Relay (... Calculated Property | |
| logPoct/wat | 2.135 | Crippen Calculated Property | |
| McVol | 113.130 | ml/mol | McGowan Calculated Property |
| Pc | 3213.68 | kPa | Joback Calculated Property |
| Inp | [1025.00; 1040.70] |
|
|
| Inp | 1040.70 | NIST | |
| Inp | 1025.00 | NIST | |
| Inp | 1036.00 | NIST | |
| I | 1418.00 | NIST | |
| Tboil | 433.01 | K | Relay (... Calculated Property |
| Tc | 626.04 | K | Relay (... Calculated Property |
| Tfus | 202.63 | K | Relay (... Calculated Property |
| Vc | 0.389 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Butane, 1-isothiocyanato-3-methyl-.
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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