- InChI
- InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
- InChI Key
- LRDFRRGEGBBSRN-UHFFFAOYSA-N
- Formula
- C4H7N
- SMILES
- CC(C)C#N
- Molecular Weight1
- 69.11
- CAS
- 78-82-0
- Other Names
-
- Propanenitrile, 2-methyl-
- Isopropyl cyanide
- Isopropylnitrile
- 1-Cyano-1-methylethane
- 2-Cyanopropane
- 2-Methylpropanenitrile
- 2-Methylpropionitrile
- iso-C3H7CN
- Dimethylacetonitrile
- Isopropylkyanid
- UN 2284
- «alpha»-Methylpropanenitrile
- NSC 60536
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid 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°liquid : Liquid phase 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).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 |
|---|---|---|---|
| PAff | 803.60 | kJ/mol | NIST |
| BasG | 772.80 | kJ/mol | NIST |
| ΔcH°liquid | [-2562.30; -2560.60] | kJ/mol |
|
| ΔcH°liquid | -2560.60 ± 1.30 | kJ/mol | NIST |
| ΔcH°liquid | -2562.30 ± 0.75 | kJ/mol | NIST |
| EA | 0.01 ± 0.00 | eV | NIST |
| ΔfG° | 113.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [22.80; 24.30] | kJ/mol |
|
| ΔfH°gas | 22.80 | kJ/mol | NIST |
| ΔfH°gas | 24.30 ± 1.80 | kJ/mol | NIST |
| ΔfH°liquid | [-13.80; -12.20] | kJ/mol |
|
| ΔfH°liquid | -13.80 | kJ/mol | NIST |
| ΔfH°liquid | -12.20 ± 0.84 | kJ/mol | NIST |
| ΔfusH° | 4.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [36.50; 37.22] | kJ/mol |
|
| ΔvapH° | 37.22 | kJ/mol | NIST |
| ΔvapH° | 36.70 | kJ/mol | NIST |
| ΔvapH° | 36.60 | kJ/mol | NIST |
| ΔvapH° | 37.13 ± 0.02 | kJ/mol | NIST |
| ΔvapH° | 36.50 | kJ/mol | NIST |
| IE | [11.30; 11.74] | eV |
|
| IE | 11.30 | eV | NIST |
| IE | 11.74 | eV | NIST |
| IE | 11.74 | eV | NIST |
| log10WS | -1.12 | Crippen Calculated Property | |
| logPoct/wat | 1.166 | Crippen Calculated Property | |
| McVol | 68.600 | ml/mol | McGowan Calculated Property |
| Pc | 3815.10 | kPa | Joback Calculated Property |
| Inp | [590.00; 643.00] |
|
|
| Inp | 638.00 | NIST | |
| Inp | 643.00 | NIST | |
| Inp | 594.40 | NIST | |
| Inp | 592.00 | NIST | |
| Inp | 590.00 | NIST | |
| Inp | 626.00 | NIST | |
| Inp | 600.00 | NIST | |
| Inp | 623.00 | NIST | |
| Inp | 623.00 | NIST | |
| Inp | 637.20 | NIST | |
| I | [993.00; 1010.00] |
|
|
| I | 993.00 | NIST | |
| I | 1009.00 | NIST | |
| I | 1010.00 | NIST | |
| Tboil | [374.70; 382.00] | K |
|
| Tboil | 380.70 | K | NIST |
| Tboil | 377.00 | K | NIST |
| Tboil | 374.70 ± 1.50 | K | NIST |
| Tboil | 374.70 ± 1.00 | K | NIST |
| Tboil | 376.00 ± 3.00 | K | NIST |
| Tboil | 376.70 ± 7.00 | K | NIST |
| Tboil | 374.70 ± 3.00 | K | NIST |
| Tboil | 375.00 ± 3.00 | K | NIST |
| Tboil | 376.70 ± 2.00 | K | NIST |
| Tboil | 376.00 ± 3.00 | K | NIST |
| Tboil | 382.00 ± 5.00 | K | NIST |
| Tboil | 376.50 ± 3.00 | K | NIST |
| Tboil | 376.90 ± 0.50 | K | NIST |
| Tboil | 380.00 ± 5.00 | K | NIST |
| Tboil | 377.00 ± 0.30 | K | NIST |
| Tboil | 381.00 ± 4.00 | K | NIST |
| Tboil | 380.70 ± 6.00 | K | NIST |
| Tboil | 376.40 ± 2.00 | K | NIST |
| Tboil | 381.00 ± 5.00 | K | NIST |
| Tc | 589.40 | K | Joback Calculated Property |
| Tfus | [201.65; 201.65] | K |
|
| Tfus | 201.65 ± 0.50 | K | NIST |
| Tfus | 201.65 ± 0.50 | K | NIST |
| Vc | 0.280 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [118.18; 154.25] | J/mol×K | [392.56; 589.40] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 120 130 140 150 400 450 500 550 | ||||
| Cp,gas | 118.18 | J/mol×K | 392.56 | Joback Calculated Property |
| Cp,gas | 124.86 | J/mol×K | 425.37 | Joback Calculated Property |
| Cp,gas | 131.27 | J/mol×K | 458.17 | Joback Calculated Property |
| Cp,gas | 137.40 | J/mol×K | 490.98 | Joback Calculated Property |
| Cp,gas | 143.27 | J/mol×K | 523.79 | Joback Calculated Property |
| Cp,gas | 148.89 | J/mol×K | 556.60 | Joback Calculated Property |
| Cp,gas | 154.25 | J/mol×K | 589.40 | Joback Calculated Property |
| Cp,liquid | 156.20 | J/mol×K | 297.00 | NIST |
| ΔvapH | [32.39; 37.50] | kJ/mol | [327.50; 377.00] |
|
| ΔvapH | 37.50 | kJ/mol | 327.50 | NIST |
| ΔvapH | 35.90 | kJ/mol | 339.00 | NIST |
| ΔvapH | 32.39 | kJ/mol | 377.00 | NIST |
Similar Compounds
Find more compounds similar to Isobutyronitrile.
Sources
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