- InChI
- InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
- InChI Key
- LAQPNDIUHRHNCV-UHFFFAOYSA-N
- Formula
- C8H4N2
- SMILES
- N#Cc1cccc(C#N)c1
- Molecular Weight1
- 128.13
- CAS
- 626-17-5
- Other Names
-
- 1,3-Benzenedicarbonitrile
- Isophthalonitrile
- m-Benzenedinitrile
- m-Dicyanobenzene
- 3-Cyanobenzonitrile
- Isophthalodinitrile
- Isoftalodinitril
- Isophtalonitrile
- IPN
- Nitril kyseliny isoftalove
- 1,3-Benzodinitrile
- 1,3-Benzendikarbonitril
- Dinitrile of isophthalic acid
- Isoftalonitril
- m-Phthalodinitrile
- m-Cyanobenzonitrile
- NSC 87880
- benzene-1,3-dicarbonitrile
- 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).
- 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).
- 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 | 0.4465 | Relay (1.0) Calculated Property | |
| PAff | 779.30 | kJ/mol | NIST |
| BasG | 750.40 | kJ/mol | NIST |
| ΔcH°solid | -3992.29 ± 0.75 | kJ/mol | NIST |
| EA | 0.91 ± 0.10 | eV | NIST |
| ΔfG° | 385.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 362.70 ± 2.00 | kJ/mol | NIST |
| ΔfH°solid | 272.60 ± 1.30 | kJ/mol | NIST |
| ΔfusH° | 13.14 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [90.10; 90.10] | kJ/mol |
|
| ΔsubH° | 90.10 ± 1.50 | kJ/mol | NIST |
| ΔsubH° | 90.10 | kJ/mol | NIST |
| ΔsubH° | 90.10 ± 1.50 | kJ/mol | NIST |
| ΔvapH° | 66.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [10.20; 10.60] | eV |
|
| IE | 10.20 | eV | NIST |
| IE | 10.60 | eV | NIST |
| log10WS | -2.30 | 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 |
| Tboil | 517.00 | K | Relay (1.0) Calculated Property |
| Tc | 768.16 | K | Relay (1.0) Calculated Property |
| Tfus | 355.68 | K | Relay (1.0) Calculated Property |
| Vc | 0.380 | m3/kmol | Relay (1.0) 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 |
Similar Compounds
Find more compounds similar to 1,3-Dicyanobenzene.
Sources
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