- InChI
- InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H
- InChI Key
- PBMFSQRYOILNGV-UHFFFAOYSA-N
- Formula
- C4H4N2
- SMILES
- c1ccnnc1
- Molecular Weight1
- 80.09
- CAS
- 289-80-5
- Other Names
-
- 1,2-Diazabenzene
- 1,2-Diazine
- Orthodiazine
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- EA : Electron affinity (eV).
- 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).
- 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.
- γ : Surface Tension (N/m).
- 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 | 0.2858 | Relay (1.0) Calculated Property | |
| PAff | 907.20 | kJ/mol | NIST |
| BasG | 877.10 | kJ/mol | NIST |
| ΔcH°liquid | -2370.60 ± 0.92 | kJ/mol | NIST |
| EA | [-0.32; 0.01] | eV |
|
| EA | 0.01 | eV | NIST |
| EA | -0.32 | eV | NIST |
| ΔfG° | 243.39 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 278.40 ± 1.30 | kJ/mol | NIST |
| ΔfH°liquid | 224.90 ± 0.92 | kJ/mol | NIST |
| ΔvapH° | [53.50; 53.50] | kJ/mol |
|
| ΔvapH° | 53.50 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 53.50 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 53.50 | kJ/mol | NIST |
| IE | [8.64; 9.31] | eV |
|
| IE | 8.74 ± 0.11 | eV | NIST |
| IE | 8.64 | eV | NIST |
| IE | 8.71 ± 0.00 | eV | NIST |
| IE | 8.90 | eV | NIST |
| IE | 8.71 ± 0.01 | eV | NIST |
| IE | 9.31 | eV | NIST |
| IE | 9.31 | eV | NIST |
| log10WS | [1.10; 1.10] |
|
|
| log10WS | 1.10 | Aq. Solubility Prediction | |
| log10WS | 1.10 | Estimated Solubility | |
| logPoct/wat | 0.477 | Crippen Calculated Property | |
| McVol | 63.420 | ml/mol | McGowan Calculated Property |
| Pc | 6036.82 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [894.00; 915.00] |
|
|
| Inp | 915.00 | NIST | |
| Inp | 915.00 | NIST | |
| Inp | 915.00 | NIST | |
| Inp | 894.00 | NIST | |
| Inp | 894.00 | NIST | |
| Tboil | [480.35; 481.20] | K |
|
| Tboil | 481.20 | K | NIST |
| Tboil | 480.35 ± 0.60 | K | NIST |
| Tc | 619.66 | K | Relay (1.0) Calculated Property |
| Tfus | 265.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.231 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.05; 0.03] | N/m | [265.15; 481.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 7.88483e-02 | |||
| Coefficient B | -1.03600e-04 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 265.15 | |||
| Temperature range, max. | 481.15 | |||
| γ | 0.05 | N/m | 265.15 | Calculated Property |
| γ | 0.05 | N/m | 289.15 | Calculated Property |
| γ | 0.05 | N/m | 313.15 | Calculated Property |
| γ | 0.04 | N/m | 337.15 | Calculated Property |
| γ | 0.04 | N/m | 361.15 | Calculated Property |
| γ | 0.04 | N/m | 385.15 | Calculated Property |
| γ | 0.04 | N/m | 409.15 | Calculated Property |
| γ | 0.03 | N/m | 433.15 | Calculated Property |
| γ | 0.03 | N/m | 457.15 | Calculated Property |
| γ | 0.03 | N/m | 481.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Pyridazine.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- 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
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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