- InChI
- InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3
- InChI Key
- CZWUENKYXFGDIG-UHFFFAOYSA-N
- Formula
- C7H13NS
- SMILES
- CC(C)CCCN=C=S
- Molecular Weight1
- 143.25
- CAS
- 17608-07-0
- 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 | 0.3718 | Relay (... Calculated Property | |
| ΔfG° | 166.35 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 7.55 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 49.71 | kJ/mol | Relay (... Calculated Property |
| IE | 9.01 | eV | Relay (... Calculated Property |
| log10WS | -3.74 | Relay (... Calculated Property | |
| logPoct/wat | 2.525 | Crippen Calculated Property | |
| McVol | 127.220 | ml/mol | McGowan Calculated Property |
| Pc | 2890.51 | kPa | Joback Calculated Property |
| Inp | [1130.00; 1166.00] |
|
|
| Inp | 1166.00 | NIST | |
| Inp | 1162.30 | NIST | |
| Inp | 1130.00 | NIST | |
| Inp | 1136.00 | NIST | |
| Inp | 1148.00 | NIST | |
| Inp | 1162.30 | NIST | |
| I | [1487.00; 1533.00] |
|
|
| I | 1487.00 | NIST | |
| I | 1490.00 | NIST | |
| I | 1500.00 | NIST | |
| I | 1529.00 | NIST | |
| I | 1533.00 | NIST | |
| Tboil | 453.50 | K | Relay (... Calculated Property |
| Tc | 648.84 | K | Relay (... Calculated Property |
| Tfus | 219.07 | K | Relay (... Calculated Property |
| Vc | 0.440 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 4-Methylpentyl 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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