- InChI
- InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
- InChI Key
- MDKCFLQDBWCQCV-UHFFFAOYSA-N
- Formula
- C8H7NS
- SMILES
- S=C=NCc1ccccc1
- Molecular Weight1
- 149.22
- CAS
- 622-78-6
- Other Names
-
- AB 2
- Benzyl Isothiocyanate
- Benzyl mustard oil
- Benzylsenfoel
- Isothiocyanic acid, benzyl ester
- NSC 118976
- Toluene, «alpha»-isothiocyanato-
- Tromacaps
- Tromalyt
- Urogran
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 282.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 60.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.289 | Crippen Calculated Property | |
| McVol | 117.550 | ml/mol | McGowan Calculated Property |
| Inp | [1317.00; 1391.00] |
|
|
| Inp | 1317.00 | NIST | |
| Inp | 1359.00 | NIST | |
| Inp | 1318.00 | NIST | |
| Inp | 1317.00 | NIST | |
| Inp | 1377.90 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1318.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1317.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1377.90 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1354.00 | NIST | |
| I | [2071.00; 2131.00] |
|
|
| I | Outlier 2071.00 | NIST | |
| I | 2109.00 | NIST | |
| I | 2107.00 | NIST | |
| I | 2131.00 | NIST | |
| I | 2130.00 | NIST | |
| I | 2109.00 | NIST | |
| I | 2130.00 | NIST | |
| Tboil | 516.00 | K | NIST |
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 62.20 | kJ/mol | 434.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 398.50 ± 0.50 | K | 1.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.14; 202.66] | kPa | [352.00; 543.24] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.81400e+01 | |||
| Coefficient B | -6.77895e+03 | |||
| Coefficient C | -1.48100e+01 | |||
| Temperature range, min. | 352.00 | |||
| Temperature range, max. | 543.24 | |||
| Pvap | 0.14 | kPa | 352.00 | Calculated Property |
| Pvap | 0.46 | kPa | 373.25 | Calculated Property |
| Pvap | 1.33 | kPa | 394.50 | Calculated Property |
| Pvap | 3.43 | kPa | 415.75 | Calculated Property |
| Pvap | 8.03 | kPa | 437.00 | Calculated Property |
| Pvap | 17.33 | kPa | 458.24 | Calculated Property |
| Pvap | 34.87 | kPa | 479.49 | Calculated Property |
| Pvap | 66.00 | kPa | 500.74 | Calculated Property |
| Pvap | 118.40 | kPa | 521.99 | Calculated Property |
| Pvap | 202.66 | kPa | 543.24 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, (isothiocyanatomethyl)-.
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
- The Yaws Handbook of Vapor Pressure
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