- InChI
- InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
- InChI Key
- XQZYPMVTSDWCCE-UHFFFAOYSA-N
- Formula
- C8H4N2
- SMILES
- N#Cc1ccccc1C#N
- Molecular Weight1
- 128.13
- Other Names
-
- 1,2-Benzendikarbonitril
- 1,2-Dicyanobenzene
- 1,2-benzodinitrile
- Ftalodinitril
- Ftalonitril
- NSC 17562
- Phthalic acid dinitrile
- USAF ND-09
- o-Benzenedicarbonitrile
- o-Benzenedinitrile
- o-PDN
- o-Phthalodinitrile
- o-cyanobenzonitrile
- o-dicyanobenzene
- phthalodinitrile
- phthalonitrile
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4500 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-4000.36; -3994.90] | kJ/mol |
|
| ΔcH°solid | -4000.36 ± 0.67 | kJ/mol | NIST |
| ΔcH°solid | -3994.90 | kJ/mol | NIST |
| EA | [0.95; 1.11] | eV |
|
| EA | 0.95 ± 0.09 | eV | NIST |
| EA | 1.11 ± 0.13 | eV | NIST |
| ΔfG° | 385.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [362.00; 368.30] | kJ/mol |
|
| ΔfH°gas | 368.30 | kJ/mol | NIST |
| ΔfH°gas | 367.50 ± 1.90 | kJ/mol | NIST |
| ΔfH°gas | 362.00 | kJ/mol | NIST |
| ΔfH°solid | [275.10; 281.40] | kJ/mol |
|
| ΔfH°solid | 281.40 ± 1.90 | kJ/mol | NIST |
| ΔfH°solid | 280.60 ± 1.20 | kJ/mol | NIST |
| ΔfH°solid | 275.10 | kJ/mol | NIST |
| ΔfusH° | 13.14 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [86.90; 86.90] | kJ/mol |
|
| ΔsubH° | 86.90 ± 1.50 | kJ/mol | NIST |
| ΔsubH° | 86.90 | kJ/mol | NIST |
| ΔsubH° | 86.90 ± 1.50 | kJ/mol | NIST |
| ΔvapH° | 63.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.90; 10.27] | eV |
|
| IE | 9.90 | eV | NIST |
| IE | 9.90 | eV | NIST |
| IE | 10.27 | eV | NIST |
| IE | 10.10 | eV | NIST |
| log10WS | [-2.38; -2.38] |
|
|
| log10WS | -2.38 | Aq. Solubility Prediction | |
| log10WS | -2.38 | Estimated Solubility | |
| logPoct/wat | 1.430 | Crippen Calculated Property | |
| McVol | 102.580 | ml/mol | McGowan Calculated Property |
| Pc | 3380.21 | kPa | Joback Calculated Property |
| Inp | [1304.00; 1304.00] |
|
|
| Inp | 1304.00 | NIST | |
| Inp | 1304.00 | NIST | |
| S°solid,1 bar | [192.40; 192.40] | J/mol×K |
|
| S°solid,1 bar | 192.40 | J/mol×K | NIST |
| S°solid,1 bar | 192.40 | J/mol×K | NIST |
| Tboil | 527.37 | K | Relay (1.0) Calculated Property |
| Tc | 763.78 | K | Relay (1.0) Calculated Property |
| Tfus | [412.92; 414.00] | K |
|
| Tfus | 413.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 414.00 | K | NIST |
| Tfus | 412.92 ± 0.25 | K | NIST |
| Tfus | 413.05 ± 0.20 | K | NIST |
| Ttriple | [414.00; 414.00] | K |
|
| Ttriple | 414.00 ± 0.20 | K | NIST |
| Ttriple | 414.00 ± 0.10 | K | NIST |
Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [161.30; 161.30] | J/mol×K | [298.15; 298.15] |
|
| Cp,solid | 161.30 | J/mol×K | 298.15 | NIST |
| Cp,solid | 161.30 | J/mol×K | 298.15 | NIST |
| ΔfusH | [20.00; 20.00] | kJ/mol | [414.00; 414.10] |
|
| ΔfusH | 20.00 | kJ/mol | 414.00 | NIST |
| ΔfusH | 20.00 | kJ/mol | 414.00 | NIST |
| ΔfusH | 20.00 | kJ/mol | 414.00 | NIST |
| ΔfusH | 20.00 | kJ/mol | 414.10 | NIST |
| ΔfusH | 20.00 | kJ/mol | 414.10 | NIST |
| ΔfusS | [48.26; 48.26] | J/mol×K | [414.00; 414.00] |
|
| ΔfusS | 48.26 | J/mol×K | 414.00 | NIST |
| ΔfusS | 48.26 | J/mol×K | 414.00 | NIST |
| ΔfusS | 48.26 | J/mol×K | 414.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 424.00 ± 1.00 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [123.24; 263.45] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.00100e+01 | |||
| Coefficient B | 4.95000e-01 | |||
| Coefficient C | -3.13560e-04 | |||
| Coefficient D | 7.20000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 123.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 149.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 171.81 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 191.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 208.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 223.73 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 236.37 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 247.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 256.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 263.45 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Benzenedicarbonitrile.
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).
- Cheméo Relay (1.0)
- Crippen Method
- Enthalpies of fusion and enthalpies of solvation of aromatic hydrocarbons derivatives: Estimation of sublimation enthalpies at 298.15K
- Thermochemical properties of mono- and di-cyano-aromatic compounds at 298.15 K
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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