- InChI
- InChI=1S/C8H4N2O2/c11-9-5-7-1-2-8(4-3-7)6-10-12/h1-4H
- InChI Key
- JRVRIUGIFUNROE-UHFFFAOYSA-N
- Formula
- C8H4N2O2
- SMILES
- [O-][N+]#Cc1ccc(C#[N+][O-])cc1
- Molecular Weight1
- 160.13
- CAS
- 3729-34-8
- Other Names
-
- 1,4-Dicyanobenzene di-N-oxide
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -4057.20 ± 1.50 | kJ/mol | NIST |
| ΔfH°gas | 410.50 ± 2.70 | kJ/mol | NIST |
| ΔfH°solid | 337.50 ± 1.80 | kJ/mol | NIST |
| ΔsubH° | [73.00; 73.00] | kJ/mol |
|
| ΔsubH° | 73.00 ± 2.00 | kJ/mol | NIST |
| ΔsubH° | 73.00 ± 2.00 | kJ/mol | NIST |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.044 | Crippen Calculated Property | |
| McVol | 114.320 | ml/mol | McGowan Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Similar Compounds
Find more compounds similar to Terephthalonitrile N,N'-dioxide.
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
- McGowan Method
- NIST Webbook
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