- InChI
- InChI=1S/C4N2/c5-3-1-2-4-6
- InChI Key
- ZEHZNAXXOOYTJM-UHFFFAOYSA-N
- Formula
- C4N2
- SMILES
- N#CC#CC#N
- Molecular Weight1
- 76.06
- CAS
- 1071-98-3
- Other Names
-
- Acetylenedicarbonitrile
- Dicyanoacetylene
- 1,2-Dicyanoacetylene
- NCC«equiv»CCN
- Dicyanoethyne
- Sous-azote de carbone
- C4N2
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.2416 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -2074.40 ± 1.30 | kJ/mol | NIST |
| ΔcH°solid | -2156.00 | kJ/mol | NIST |
| ΔfG° | 451.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 529.30 | kJ/mol | NIST |
| ΔfH°liquid | 500.40 | kJ/mol | NIST |
| ΔfusH° | 12.25 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 44.25 | kJ/mol | NIST |
| ΔvapH° | 28.90 | kJ/mol | NIST |
| IE | [11.40; 11.84] | eV |
|
| IE | 11.81 ± 0.02 | eV | NIST |
| IE | 11.81 ± 0.01 | eV | NIST |
| IE | 11.40 ± 0.20 | eV | NIST |
| IE | 11.84 | eV | NIST |
| IE | 11.84 | eV | NIST |
| logPoct/wat | 0.037 | Crippen Calculated Property | |
| McVol | 61.380 | ml/mol | McGowan Calculated Property |
| Pc | 4492.23 | kPa | Joback Calculated Property |
| Tboil | 349.70 | K | NIST |
| Tc | 480.28 | K | Relay (1.0) Calculated Property |
| Tfus | 351.66 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 44.30 | kJ/mol | 268.00 | NIST |
| ΔvapH | 27.30 | kJ/mol | 322.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [85.87; 123.76] | J/mol×K | [298.00; 1200.00] |
NIST
|
| Equation | Y = A + B·t + C·t² + D·t³ + E/t², t = T/1000 Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 7.56049e+01 | |||
| Coefficient B | 7.06109e+01 | |||
| Coefficient C | -2.91931e+01 | |||
| Coefficient D | 3.45234e+00 | |||
| Coefficient E | -7.34589e-01 | |||
| Reference | Chase, 1998 | |||
| Temperature range, min. | 298.00 | |||
| Temperature range, max. | 1200.00 | |||
| Cp,gas | 85.87 | J/mol×K | 298.00 | Calculated Property |
| Cp,gas | 94.68 | J/mol×K | 398.22 | Calculated Property |
| Cp,gas | 101.02 | J/mol×K | 498.44 | Calculated Property |
| Cp,gas | 106.11 | J/mol×K | 598.67 | Calculated Property |
| Cp,gas | 110.37 | J/mol×K | 698.89 | Calculated Property |
| Cp,gas | 114.00 | J/mol×K | 799.11 | Calculated Property |
| Cp,gas | 117.10 | J/mol×K | 899.33 | Calculated Property |
| Cp,gas | 119.73 | J/mol×K | 999.56 | Calculated Property |
| Cp,gas | 121.94 | J/mol×K | 1099.78 | Calculated Property |
| Cp,gas | 123.76 | J/mol×K | 1200.00 | Calculated Property |
| Cp,gas | [123.67; 136.54] | J/mol×K | [1200.00; 6000.00] |
NIST
|
| Equation | Y = A + B·t + C·t² + D·t³ + E/t², t = T/1000 Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.29779e+02 | |||
| Coefficient B | 3.92748e+00 | |||
| Coefficient C | -7.64036e-01 | |||
| Coefficient D | 5.13420e-02 | |||
| Coefficient E | -1.41228e+01 | |||
| Reference | Chase, 1998 | |||
| Temperature range, min. | 1200.00 | |||
| Temperature range, max. | 6000.00 | |||
| Cp,gas | 123.67 | J/mol×K | 1200.00 | Calculated Property |
| Cp,gas | 129.86 | J/mol×K | 1733.33 | Calculated Property |
| Cp,gas | 132.61 | J/mol×K | 2266.67 | Calculated Property |
| Cp,gas | 134.11 | J/mol×K | 2800.00 | Calculated Property |
| Cp,gas | 135.01 | J/mol×K | 3333.33 | Calculated Property |
| Cp,gas | 135.57 | J/mol×K | 3866.67 | Calculated Property |
| Cp,gas | 135.91 | J/mol×K | 4400.00 | Calculated Property |
| Cp,gas | 136.14 | J/mol×K | 4933.33 | Calculated Property |
| Cp,gas | 136.33 | J/mol×K | 5466.67 | Calculated Property |
| Cp,gas | 136.54 | J/mol×K | 6000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butynedinitrile.
Sources
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