- InChI
- InChI=1S/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
- InChI Key
- ALQLPWJFHRMHIU-UHFFFAOYSA-N
- Formula
- C8H4N2O2
- SMILES
- O=C=Nc1ccc(N=C=O)cc1
- Molecular Weight1
- 160.13
- CAS
- 104-49-4
- Other Names
-
- Isocyanic acid, p-phenylene ester
- p-Phenylene diisocyanate
- p-Phenylene isocyanate
- 1,4-Diisocyanatobenzene
- 1,4-Phenylene diisocyanate
- Phenylene-1,4-diisocyanate
- 1,4-Benzenediisocyanate
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- 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).
- 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 | 0.5459 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -3696.00 | kJ/mol | NIST |
| ΔfG° | 109.74 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 58.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.621 | Crippen Calculated Property | |
| McVol | 114.320 | ml/mol | McGowan Calculated Property |
| Pc | 4316.89 | kPa | Joback Calculated Property |
| Tboil | 496.48 | K | Relay (1.0) Calculated Property |
| Tc | 718.71 | K | Relay (1.0) Calculated Property |
| Tfus | 413.89 | K | Relay (1.0) Calculated Property |
| Vc | 0.413 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 211.70 | J/mol×K | 298.00 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1,4-diisocyanato-.
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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