- InChI
- InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
- InChI Key
- HACRKYQRZABURO-UHFFFAOYSA-N
- Formula
- C9H9NO
- SMILES
- O=C=NCCc1ccccc1
- Molecular Weight1
- 147.17
- CAS
- 1943-82-4
- 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).
- 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 | 0.4439 | Relay (1.0) Calculated Property | |
| ΔfG° | 152.30 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 12.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 56.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.565 | Crippen Calculated Property | |
| McVol | 121.160 | ml/mol | McGowan Calculated Property |
| Pc | 3555.77 | kPa | Joback Calculated Property |
| Inp | [1225.40; 1225.40] |
|
|
| Inp | 1225.40 | NIST | |
| Inp | 1225.40 | NIST | |
| Tboil | 494.89 | K | Relay (1.0) Calculated Property |
| Tc | 697.41 | K | Relay (1.0) Calculated Property |
| Tfus | 253.43 | K | Relay (1.0) Calculated Property |
| Vc | 0.433 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to (2-Isocyanatoethyl)benzene.
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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