- InChI
- InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
- InChI Key
- IZJDOKYDEWTZSO-UHFFFAOYSA-N
- Formula
- C9H9NS
- SMILES
- S=C=NCCc1ccccc1
- Molecular Weight1
- 163.24
- CAS
- 2257-09-2
- Other Names
-
- Isothiocyanic acid, phenethyl ester
- «beta»-Phenethyl isothiocyanate
- «beta»-Phenylethyl isothiocyanate
- Phenethyl isothiocyanate
- Phenethyl mustard oil
- Phenylethyl isothiocyanate
- Phenylethyl mustard oil
- 2-Phenylethyl isothiocyanate
- Isothiocyanic acid «beta»-phenylethyl ester
- Phenylaethylsenfoel
- NSC 87868
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 291.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.34 | kJ/mol | Joback Calculated Property |
| log10WS | -2.63 | Crippen Calculated Property | |
| logPoct/wat | 2.332 | Crippen Calculated Property | |
| McVol | 131.640 | ml/mol | McGowan Calculated Property |
| Pc | 3345.11 | kPa | Joback Calculated Property |
| Inp | [1419.00; 1472.10] |
|
|
| Inp | 1465.00 | NIST | |
| Inp | Outlier 1472.10 | NIST | |
| Inp | 1425.00 | NIST | |
| Inp | 1429.00 | NIST | |
| Inp | 1429.00 | NIST | |
| Inp | 1454.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1419.00 | NIST | |
| Inp | 1427.00 | NIST | |
| Inp | 1425.00 | NIST | |
| Inp | 1419.00 | NIST | |
| I | [2216.00; 2234.00] |
|
|
| I | 2234.00 | NIST | |
| I | 2234.00 | NIST | |
| I | 2216.00 | NIST | |
| I | 2234.00 | NIST | |
| Tboil | 577.95 | K | Joback Calculated Property |
| Tc | 831.91 | K | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, (2-isothiocyanatoethyl)-.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.