- InChI
- InChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
- InChI Key
- BHXFKXOIODIUJO-UHFFFAOYSA-N
- Formula
- C8H4N2
- SMILES
- N#Cc1ccc(C#N)cc1
- Molecular Weight1
- 128.13
- CAS
- 623-26-7
- Other Names
-
- 1,4-Benzendikarbonitril
- 1,4-benzodinitrile
- 1,4-dicyanobenzene
- 4-Cyanobenzonitrile
- NSC 144977
- NSC 78439
- Nitril kyseliny tereftalove
- Tereftalodinitril
- Tereftalonitril
- Terephthalic acid dinitrile
- Terephthalodinitrile
- Terephthalonitrile (di)
- p-Benzenedinitrile
- p-Cyanobenzonitrile
- p-Dicyanobenzene
- p-Pdn
- p-Phthalodinitrile
- p-Phthalonitrile
- terephthalonitrile
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- 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).
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (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 | 0.4609 | Relay (1.0) Calculated Property | |
| PAff | 779.00 | kJ/mol | NIST |
| BasG | 751.80 | kJ/mol | NIST |
| ΔcH°solid | [-3988.20; -3988.04] | kJ/mol |
|
| ΔcH°solid | -3988.20 ± 0.60 | kJ/mol | NIST |
| ΔcH°solid | -3988.04 ± 0.59 | kJ/mol | NIST |
| EA | 1.09 ± 0.09 | eV | NIST |
| ΔfG° | 385.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [357.10; 358.30] | kJ/mol |
|
| ΔfH°gas | 358.30 ± 2.20 | kJ/mol | NIST |
| ΔfH°gas | 357.10 ± 1.90 | kJ/mol | NIST |
| ΔfH°solid | [268.30; 268.50] | kJ/mol |
|
| ΔfH°solid | 268.50 ± 1.20 | kJ/mol | NIST |
| ΔfH°solid | 268.30 ± 1.20 | kJ/mol | NIST |
| ΔfusH° | 13.14 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [88.80; 89.80] | kJ/mol |
|
| ΔsubH° | 89.80 ± 1.90 | kJ/mol | NIST |
| ΔsubH° | 89.80 | kJ/mol | NIST |
| ΔsubH° | 89.70 ± 1.80 | kJ/mol | NIST |
| ΔsubH° | 88.80 ± 1.50 | kJ/mol | NIST |
| ΔsubH° | 88.80 | kJ/mol | NIST |
| ΔsubH° | 88.80 ± 1.50 | kJ/mol | NIST |
| ΔvapH° | 69.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [10.10; 10.10] | eV |
|
| IE | 10.10 | eV | NIST |
| IE | 10.10 | eV | NIST |
| IE | 10.10 | eV | NIST |
| log10WS | -2.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.430 | Crippen Calculated Property | |
| McVol | 102.580 | ml/mol | McGowan Calculated Property |
| Pc | 3380.21 | kPa | Joback Calculated Property |
| S°solid,1 bar | 183.00 | J/mol×K | NIST |
| Tboil | 526.36 | K | Relay (1.0) Calculated Property |
| Tc | 757.68 | K | Relay (1.0) Calculated Property |
| Tfus | 433.76 | K | Relay (1.0) Calculated Property |
| Ttriple | 450.15 ± 1.00 | 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,gas | [213.25; 250.42] | J/mol×K | [618.46; 867.18] |
|
| Cp,gas | 213.25 | J/mol×K | 618.46 | Joback Calculated Property |
| Cp,gas | 220.81 | J/mol×K | 659.91 | Joback Calculated Property |
| Cp,gas | 227.78 | J/mol×K | 701.37 | Joback Calculated Property |
| Cp,gas | 234.20 | J/mol×K | 742.82 | Joback Calculated Property |
| Cp,gas | 240.09 | J/mol×K | 784.27 | Joback Calculated Property |
| Cp,gas | 245.49 | J/mol×K | 825.73 | Joback Calculated Property |
| Cp,gas | 250.42 | J/mol×K | 867.18 | Joback Calculated Property |
| Cp,solid | 161.20 | J/mol×K | 298.15 | NIST |
Similar Compounds
Find more compounds similar to 1,4-Benzenedicarbonitrile.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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