- InChI
- InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
- InChI Key
- CZPWVGJYEJSRLH-UHFFFAOYSA-N
- Formula
- C4H4N2
- SMILES
- c1cncnc1
- Molecular Weight1
- 80.09
- CAS
- 289-95-2
- Other Names
-
- 1,3-Diazabenzene
- Metadiazine
- Miazine
- Py
- Pyr
- Pyrimidine
- m-Diazine
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- EA : Electron affinity (eV).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point 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 |
|---|---|---|---|
| PAff | 885.80 | kJ/mol | NIST |
| BasG | 855.70 | kJ/mol | NIST |
| ΔcH°liquid | [-2292.30; -2288.90] | kJ/mol |
|
| ΔcH°liquid | -2288.90 ± 1.80 | kJ/mol | NIST |
| ΔcH°liquid | -2292.30 ± 0.84 | kJ/mol | NIST |
| EA | -0.25 | eV | NIST |
| ΔfH°gas | [195.80; 195.90] | kJ/mol |
|
| ΔfH°gas | 195.80 ± 1.50 | kJ/mol | NIST |
| ΔfH°gas | 195.90 ± 1.40 | kJ/mol | NIST |
| ΔfH°liquid | [143.20; 146.60] | kJ/mol |
|
| ΔfH°liquid | 143.20 ± 1.80 | kJ/mol | NIST |
| ΔfH°liquid | 146.60 ± 0.84 | kJ/mol | NIST |
| IE | [9.10; 9.73] | eV |
|
| IE | 9.33 ± 0.07 | eV | NIST |
| IE | 9.10 | eV | NIST |
| IE | 9.23 | eV | NIST |
| IE | 9.32 ± 0.01 | eV | NIST |
| IE | 9.42 | eV | NIST |
| IE | 9.35 ± 0.01 | eV | NIST |
| IE | 9.73 ± 0.03 | eV | NIST |
| IE | 9.73 | eV | NIST |
| IE | 9.73 | eV | NIST |
| log10WS | [1.10; 1.10] |
|
|
| log10WS | 1.10 | Aq. Sol... | |
| log10WS | 1.10 | Estimat... | |
| logPoct/wat | 0.477 | Crippen Calculated Property | |
| McVol | 63.420 | ml/mol | McGowan Calculated Property |
| Inp | [702.00; 744.00] |
|
|
| Inp | 744.00 | NIST | |
| Inp | 744.00 | NIST | |
| Inp | 744.00 | NIST | |
| Inp | 702.00 | NIST | |
| Inp | 718.40 | NIST | |
| Inp | 728.00 | NIST | |
| Inp | 718.40 | NIST | |
| I | [1257.00; 1318.00] |
|
|
| I | 1303.00 | NIST | |
| I | 1308.00 | NIST | |
| I | 1318.00 | NIST | |
| I | 1257.00 | NIST | |
| I | 1276.00 | NIST | |
| I | 1303.00 | NIST | |
| I | 1257.00 | NIST | |
| Tboil | 396.70 | K | NIST |
| Tfus | 294.48 | K | Aq. Sol... |
Similar Compounds
Find more compounds similar to 1,3-Diazine.
Sources
- Crippen Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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