- InChI
- InChI=1S/C5H5N/c1-2-3-4-5-6/h2-4H,1H2
- InChI Key
- STSRVFAXSLNLLI-UHFFFAOYSA-N
- Formula
- C5H5N
- SMILES
- C=CC=CC#N
- Molecular Weight1
- 79.10
- CAS
- 1615-70-9
- Other Names
-
- 1,3-Butadiene, 1-cyano-
- 1-Cyano-1,3-butadiene
- 1-Cyanobutadiene
- CH2=CHCH=CHCN
- penta-2,4-dienenitrile
- ω : Acentric Factor.
- 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).
- 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 | 0.3070 | Relay (1.0) Calculated Property | |
| ΔfG° | 292.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 251.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.252 | Crippen Calculated Property | |
| McVol | 74.090 | ml/mol | McGowan Calculated Property |
| Pc | 3768.41 | kPa | Joback Calculated Property |
| Tboil | 407.93 | K | Relay (1.0) Calculated Property |
| Tc | 591.21 | K | Relay (1.0) Calculated Property |
| Tfus | 213.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.276 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [89.12; 194.67] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.83000e+00 | |||
| Coefficient B | 4.13600e-01 | |||
| Coefficient C | -3.23900e-04 | |||
| Coefficient D | 1.06800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 89.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 108.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 125.50 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 139.91 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 152.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 162.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 172.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 180.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 187.63 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 194.67 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Pentadienenitrile.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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