- InChI
- InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
- InChI Key
- YDNLNVZZTACNJX-UHFFFAOYSA-N
- Formula
- C8H7NO
- SMILES
- O=C=NCc1ccccc1
- Molecular Weight1
- 133.15
- CAS
- 3173-56-6
- Other Names
-
- Benzene, (isocyanatomethyl)-
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- 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 | 0.4073 | Relay (1.0) Calculated Property | |
| ΔfG° | 140.18 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 37.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 48.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.522 | Crippen Calculated Property | |
| McVol | 107.070 | ml/mol | McGowan Calculated Property |
| Pc | 4000.70 | kPa | Joback Calculated Property |
| Inp | [1125.80; 1137.00] |
|
|
| Inp | 1125.80 | NIST | |
| Inp | 1137.00 | NIST | |
| Tboil | 478.93 | K | Relay (1.0) Calculated Property |
| Tc | 680.55 | K | Relay (1.0) Calculated Property |
| Tfus | 252.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.380 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 42.30 | kJ/mol | 363.00 | NIST |
Similar Compounds
Find more compounds similar to Benzyl isocyanate.
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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