- InChI
- InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
- InChI Key
- LURYMYITPCOQAU-UHFFFAOYSA-N
- Formula
- C8H5NO2
- SMILES
- O=C=NC(=O)c1ccccc1
- Molecular Weight1
- 147.13
- CAS
- 4461-33-0
- Other Names
-
- Methanone, 1-phenyl-1-isocyanato-
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -89.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.96 | kJ/mol | Joback Calculated Property |
| IE | 9.60 | eV | NIST |
| log10WS | -6.12 | Crippen Calculated Property | |
| logPoct/wat | 1.163 | Crippen Calculated Property | |
| McVol | 108.640 | ml/mol | McGowan Calculated Property |
| Pc | 4339.67 | kPa | Joback Calculated Property |
| Tboil | 529.66 | K | Joback Calculated Property |
| Tc | 760.42 | K | Joback Calculated Property |
| Tfus | 299.00 | K | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [362.50; 475.00] | K | [2.70; 96.50] |
|
| Tboilr | 362.50 ± 1.50 | K | 2.70 | NIST |
| Tboilr | 475.00 | K | 96.50 | NIST |
Similar Compounds
Find more compounds similar to Benzoyl isocyanate.
Sources
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