- InChI
- InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
- InChI Key
- LIMQQADUEULBSO-UHFFFAOYSA-N
- Formula
- C5H9NS
- SMILES
- CCCCN=C=S
- Molecular Weight1
- 115.20
- CAS
- 592-82-5
- Other Names
-
- 1-Isothiocyanatobutane
- Butyl isothiocyanate
- Butyl mustard oil
- Isothiocyanic acid n-butyl ester
- Isothiocyanic acid, butyl ester
- n-Butyl isothiocyanate
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 65.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 44.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 ± 0.05 | eV | NIST |
| logPoct/wat | 1.889 | Crippen Calculated Property | |
| McVol | 99.040 | ml/mol | McGowan Calculated Property |
| Inp | [943.00; 979.30] |
|
|
| Inp | 979.30 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 943.00 | NIST | |
| Inp | 975.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 975.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 979.30 | NIST | |
| I | [1283.00; 1308.00] |
|
|
| I | 1308.00 | NIST | |
| I | 1283.00 | NIST | |
| I | 1308.00 | NIST | |
| Tboil | 424.12 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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 Butane, 1-isothiocyanato-.
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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