- InChI
- InChI=1S/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2/b2-1+
- InChI Key
- BSVZXPLUMFUWHW-OWOJBTEDSA-N
- Formula
- C6H6N2
- SMILES
- N#CCC=CCC#N
- Molecular Weight1
- 106.13
- CAS
- 1119-85-3
- Other Names
-
- 1,4-Dicyano butene-2
- 1,4-Dicyano-2-butene
- 1,4-Dicyano-2-butene,trans
- hex-3-enedinitrile
- trans-1,4-Dicyano-2-butene
- «beta»-Hydromucononitrile
- «beta»-Hydromucononitrile
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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).
- Pvap : Vapor 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 |
|---|---|---|---|
| ΔfG° | 346.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 279.81 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.86 | kJ/mol | Joback Calculated Property |
| log10WS | -1.92 | Crippen Calculated Property | |
| logPoct/wat | 1.370 | Crippen Calculated Property | |
| McVol | 93.860 | ml/mol | McGowan Calculated Property |
| Pc | 3114.04 | kPa | Joback Calculated Property |
| Tboil | 545.00 | K | Joback Calculated Property |
| Tc | 762.67 | K | Joback Calculated Property |
| Tfus | 282.28 | K | Joback Calculated Property |
| Vc | 0.404 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [188.83; 224.12] | J/mol×K | [545.00; 762.67] | 
|
| Cp,gas | 188.83 | J/mol×K | 545.00 | Joback Calculated Property |
| Cp,gas | 195.67 | J/mol×K | 581.28 | Joback Calculated Property |
| Cp,gas | 202.08 | J/mol×K | 617.56 | Joback Calculated Property |
| Cp,gas | 208.11 | J/mol×K | 653.83 | Joback Calculated Property |
| Cp,gas | 213.78 | J/mol×K | 690.11 | Joback Calculated Property |
| Cp,gas | 219.10 | J/mol×K | 726.39 | Joback Calculated Property |
| Cp,gas | 224.12 | J/mol×K | 762.67 | Joback Calculated Property |
| ΔvapH | 49.40 | kJ/mol | 400.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.60] | kPa | [416.63; 470.69] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 3.52704e+01 | |||
| Coefficient B | -1.12773e+04 | |||
| Coefficient C | -9.42670e+01 | |||
| Temperature range, min. | 416.63 | |||
| Temperature range, max. | 470.69 | |||
| Pvap | 1.33 | kPa | 416.63 | Calculated Property |
| Pvap | 2.53 | kPa | 422.64 | Calculated Property |
| Pvap | 4.68 | kPa | 428.64 | Calculated Property |
| Pvap | 8.49 | kPa | 434.65 | Calculated Property |
| Pvap | 15.08 | kPa | 440.66 | Calculated Property |
| Pvap | 26.27 | kPa | 446.66 | Calculated Property |
| Pvap | 44.92 | kPa | 452.67 | Calculated Property |
| Pvap | 75.46 | kPa | 458.68 | Calculated Property |
| Pvap | 124.64 | kPa | 464.68 | Calculated Property |
| Pvap | 202.60 | kPa | 470.69 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexenedinitrile.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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