- InChI
- InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
- InChI Key
- JAMNHZBIQDNHMM-UHFFFAOYSA-N
- Formula
- C5H9N
- SMILES
- CC(C)(C)C#N
- Molecular Weight1
- 83.13
- CAS
- 630-18-2
- Other Names
-
- (CH3)3C-CN
- 2,2-Dimethylpropanenitrile
- 2,2-Dimethylpropionitrile
- 2-Cyano-2-methylpropane
- NSC 890
- Pivalonitrile
- Trimethylacetonitrile
- tert-Butyl cyanide
- tert-Butylnitrile
- 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).
- 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).
- ΔfusH : Enthalpy of fusion 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).
- Pvap : Vapor pressure (kPa).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 810.90 | kJ/mol | NIST |
| BasG | 780.20 | kJ/mol | NIST |
| ΔcH°liquid | -3213.90 ± 0.71 | kJ/mol | NIST |
| EA | 0.01 ± 0.00 | eV | NIST |
| ΔfH°gas | -3.30 | kJ/mol | NIST |
| ΔfH°liquid | -39.90 | kJ/mol | NIST |
| ΔfusH° | 2.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [36.60; 37.80] | kJ/mol |
|
| ΔvapH° | 37.50 | kJ/mol | NIST |
| ΔvapH° | 36.70 | kJ/mol | NIST |
| ΔvapH° | 36.60 | kJ/mol | NIST |
| ΔvapH° | 37.35 ± 0.03 | kJ/mol | NIST |
| ΔvapH° | 37.80 | kJ/mol | NIST |
| ΔvapH° | 37.80 | kJ/mol | NIST |
| IE | 11.19 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.556 | Crippen Calculated Property | |
| McVol | 82.690 | ml/mol | McGowan Calculated Property |
| S°liquid | 232.00 | J/mol×K | NIST |
| Tboil | [332.10; 379.20] | K |
|
| Tboil | 378.70 | K | NIST |
| Tboil | 379.20 | K | NIST |
| Tboil | 376.70 ± 5.00 | K | NIST |
| Tboil | 377.70 ± 3.00 | K | NIST |
| Tboil | Outlier 332.10 ± 1.00 | K | NIST |
| Tboil | 378.70 ± 4.00 | K | NIST |
| Tfus | 288.65 ± 2.00 | K | NIST |
| Ttriple | [292.13; 292.13] | K |
|
| Ttriple | 292.13 ± 0.02 | K | NIST |
| Ttriple | 292.13 ± 0.02 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 |
|---|---|---|---|---|
| Cp,gas | [155.24; 202.27] | J/mol×K | [412.65; 616.42] |
|
| Cp,gas | 155.24 | J/mol×K | 412.65 | Joback Calculated Property |
| Cp,gas | 164.35 | J/mol×K | 446.61 | Joback Calculated Property |
| Cp,gas | 172.92 | J/mol×K | 480.57 | Joback Calculated Property |
| Cp,gas | 180.97 | J/mol×K | 514.54 | Joback Calculated Property |
| Cp,gas | 188.53 | J/mol×K | 548.50 | Joback Calculated Property |
| Cp,gas | 195.62 | J/mol×K | 582.46 | Joback Calculated Property |
| Cp,gas | 202.27 | J/mol×K | 616.42 | Joback Calculated Property |
| Cp,liquid | [153.30; 179.37] | J/mol×K | [297.00; 298.15] |
|
| Cp,liquid | 153.30 | J/mol×K | 297.00 | NIST |
| Cp,liquid | 179.37 | J/mol×K | 298.15 | NIST |
| ΔfusH | [0.23; 9.29] | kJ/mol | [213.00; 292.10] |
|
| ΔfusH | 0.23 | kJ/mol | 213.00 | NIST |
| ΔfusH | 1.91 | kJ/mol | 232.70 | NIST |
| ΔfusH | 9.29 | kJ/mol | 292.10 | NIST |
| ΔfusH | 9.29 | kJ/mol | 292.10 | NIST |
| ΔvapH | [32.40; 37.00] | kJ/mol | [332.00; 379.20] |
|
| ΔvapH | 37.00 | kJ/mol | 332.00 | NIST |
| ΔvapH | 36.50 | kJ/mol | 342.00 | NIST |
| ΔvapH | 36.50 | kJ/mol | 342.00 | NIST |
| ΔvapH | 32.40 | kJ/mol | 379.20 | NIST |
| ΔfusS | [1.09; 31.80] | J/mol×K | [213.00; 292.10] |
|
| ΔfusS | 1.09 | J/mol×K | 213.00 | NIST |
| ΔfusS | 7.78 | J/mol×K | 232.70 | NIST |
| ΔfusS | 31.80 | J/mol×K | 292.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [276.09; 392.31] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.56833e+01 | |||
| Coefficient B | -3.69387e+03 | |||
| Coefficient C | -3.61660e+01 | |||
| Temperature range, min. | 276.09 | |||
| Temperature range, max. | 392.31 | |||
| Pvap | 1.33 | kPa | 276.09 | Calculated Property |
| Pvap | 2.93 | kPa | 289.00 | Calculated Property |
| Pvap | 5.95 | kPa | 301.92 | Calculated Property |
| Pvap | 11.33 | kPa | 314.83 | Calculated Property |
| Pvap | 20.38 | kPa | 327.74 | Calculated Property |
| Pvap | 34.88 | kPa | 340.66 | Calculated Property |
| Pvap | 57.14 | kPa | 353.57 | Calculated Property |
| Pvap | 90.07 | kPa | 366.48 | Calculated Property |
| Pvap | 137.18 | kPa | 379.40 | Calculated Property |
| Pvap | 202.65 | kPa | 392.31 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanenitrile, 2,2-dimethyl-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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that the value is more than 2 standard deviations away from the
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