- InChI
- InChI=1S/C10H8N2O2/c1-2-8-3-4-9(11-6-13)5-10(8)12-7-14/h3-5H,2H2,1H3
- InChI Key
- FHGPADAQQRYSEH-UHFFFAOYSA-N
- Formula
- C10H8N2O2
- SMILES
- CCc1ccc(N=C=O)cc1N=C=O
- Molecular Weight1
- 188.18
- CAS
- 64711-83-7
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- 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 | 0.6013 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4883.00 ± 3.00 | kJ/mol | NIST |
| ΔfG° | 116.24 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -135.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°liquid | -196.00 ± 3.00 | kJ/mol | NIST |
| ΔvapH° | 61.10 ± 0.80 | kJ/mol | NIST |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.184 | Crippen Calculated Property | |
| McVol | 142.500 | ml/mol | McGowan Calculated Property |
| Pc | 3345.11 | kPa | Joback Calculated Property |
| Tboil | 512.07 | K | Relay (1.0) Calculated Property |
| Tc | 742.44 | K | Relay (1.0) Calculated Property |
| Tfus | 306.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.507 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 60.70 | kJ/mol | 418.00 | NIST |
Similar Compounds
Find more compounds similar to Ethyl-m-phenylenediisocyanate.
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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