- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
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; 289.15] | K |
|
| Tfus | 289.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| 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,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 |
|---|---|---|---|---|
| Cp,gas | [111.47; 255.23] | 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 | -9.13000e+00 | |||
| Coefficient B | 5.39460e-01 | |||
| Coefficient C | -3.89000e-04 | |||
| Coefficient D | 1.13900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 111.47 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 138.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 161.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 181.15 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 198.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 213.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 225.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 236.85 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 246.53 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 255.23 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [276.09; 392.31] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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 |
| Pvap | [9.61; 101.55] | kPa | [313.37; 378.50] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.36688e+01 | |||
| Coefficient B | -2.85095e+03 | |||
| Coefficient C | -6.34160e+01 | |||
| Reference | Ribner and Westrum, 1967 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 313.37 | |||
| Temperature range, max. | 378.50 | |||
| Pvap | 9.61 | kPa | 313.37 | Calculated Property |
| Pvap | 13.25 | kPa | 320.61 | Calculated Property |
| Pvap | 17.94 | kPa | 327.84 | Calculated Property |
| Pvap | 23.91 | kPa | 335.08 | Calculated Property |
| Pvap | 31.40 | kPa | 342.32 | Calculated Property |
| Pvap | 40.66 | kPa | 349.55 | Calculated Property |
| Pvap | 51.99 | kPa | 356.79 | Calculated Property |
| Pvap | 65.69 | kPa | 364.03 | Calculated Property |
| Pvap | 82.09 | kPa | 371.26 | Calculated Property |
| Pvap | 101.55 | kPa | 378.50 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanenitrile, 2,2-dimethyl-.
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)
- 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.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.