- 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
- CAS
- 91-15-6
- Other Names
-
- 1,2-Benzendikarbonitril
- 1,2-Benzodinitrile
- 1,2-Dicyanobenzene
- Ftalodinitril
- Ftalonitril
- NSC 17562
- Phthalic acid dinitrile
- Phthalodinitrile
- Phthalonitrile
- USAF ND-09
- o-Benzenedicarbonitrile
- o-Benzenedinitrile
- o-Cyanobenzonitrile
- o-Dicyanobenzene
- o-PDN
- o-Phthalodinitrile
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| 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° | 57.30 | kJ/mol | Joback 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. Sol... | |
| log10WS | -2.38 | Estimat... | |
| 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 | 618.26 | K | Joback Calculated Property |
| Tc | 866.90 | K | Joback Calculated Property |
| Tfus | [412.92; 414.00] | K |
|
| 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 |
| Vc | 0.427 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [213.21; 250.39] | J/mol×K | [618.26; 866.90] |
|
| Cp,gas | 213.21 | J/mol×K | 618.26 | Joback Calculated Property |
| Cp,gas | 220.77 | J/mol×K | 659.70 | Joback Calculated Property |
| Cp,gas | 227.75 | J/mol×K | 701.14 | Joback Calculated Property |
| Cp,gas | 234.16 | J/mol×K | 742.58 | Joback Calculated Property |
| Cp,gas | 240.06 | J/mol×K | 784.02 | Joback Calculated Property |
| Cp,gas | 245.45 | J/mol×K | 825.46 | Joback Calculated Property |
| Cp,gas | 250.39 | J/mol×K | 866.90 | Joback Calculated Property |
| 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 | 414.10 | 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 |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 424.00 ± 1.00 | K | 1.30 | NIST |
Similar Compounds
Find more compounds similar to 1,2-Benzenedicarbonitrile.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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