- InChI
- InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
- InChI Key
- QHDRKFYEGYYIIK-UHFFFAOYSA-N
- Formula
- C5H9N
- SMILES
- CC(C)CC#N
- Molecular Weight1
- 83.13
- CAS
- 625-28-5
- Other Names
-
- 1-Cyano-2-methylpropane
- 2-Methylbutane secondary mononitrile
- 3-Methylbutanenitrile
- 3-Methylbutylnitrile
- 3-Methylbutyronitrile
- Butyronitrile, 3-methyl-
- Isoamylnitrile
- Isobutyl cyanide
- Isopentane nitrile
- Isovaleronitrile
- NSC 148363
- iso-C4H9CN
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas 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).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔcH°liquid | -3246.00 | kJ/mol | NIST |
| EA | 0.01 ± 0.00 | eV | NIST |
| ΔfG° | 121.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 13.07 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 6.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [41.64; 41.69] | kJ/mol |
|
| ΔvapH° | 41.69 | kJ/mol | NIST |
| ΔvapH° | 41.64 ± 0.03 | kJ/mol | NIST |
| log10WS | -1.54 | Crippen Calculated Property | |
| logPoct/wat | 1.556 | Crippen Calculated Property | |
| McVol | 82.690 | ml/mol | McGowan Calculated Property |
| Pc | 3399.94 | kPa | Joback Calculated Property |
| Inp | [689.00; 737.00] |
|
|
| Inp | 730.40 | NIST | |
| Inp | 689.00 | NIST | |
| Inp | 737.00 | NIST | |
| Inp | 731.00 | NIST | |
| Inp | 730.40 | NIST | |
| I | [1090.00; 1144.00] |
|
|
| I | 1090.00 | NIST | |
| I | 1134.00 | NIST | |
| I | 1125.00 | NIST | |
| I | 1120.00 | NIST | |
| I | 1132.00 | NIST | |
| I | 1120.00 | NIST | |
| I | 1144.00 | NIST | |
| I | 1144.00 | NIST | |
| I | 1090.00 | NIST | |
| I | 1132.00 | NIST | |
| Tboil | [398.00; 403.70] | K |
|
| Tboil | 400.60 | K | NIST |
| Tboil | 402.70 ± 3.00 | K | NIST |
| Tboil | 400.00 ± 3.00 | K | NIST |
| Tboil | 401.70 ± 3.00 | K | NIST |
| Tboil | Outlier 398.00 ± 5.00 | K | NIST |
| Tboil | 402.00 ± 3.00 | K | NIST |
| Tboil | 402.00 ± 3.00 | K | NIST |
| Tboil | 403.70 ± 2.00 | K | NIST |
| Tboil | 402.00 ± 3.00 | K | NIST |
| Tboil | 401.00 ± 3.00 | K | NIST |
| Tc | 610.63 | K | Joback Calculated Property |
| Tfus | [172.30; 172.30] | K |
|
| Tfus | 172.30 ± 0.30 | K | NIST |
| Tfus | 172.30 ± 0.50 | K | NIST |
| Vc | 0.336 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [152.89; 197.11] | J/mol×K | [415.44; 610.63] |
|
| Cp,gas | 152.89 | J/mol×K | 415.44 | Joback Calculated Property |
| Cp,gas | 161.10 | J/mol×K | 447.97 | Joback Calculated Property |
| Cp,gas | 168.97 | J/mol×K | 480.50 | Joback Calculated Property |
| Cp,gas | 176.49 | J/mol×K | 513.03 | Joback Calculated Property |
| Cp,gas | 183.69 | J/mol×K | 545.56 | Joback Calculated Property |
| Cp,gas | 190.56 | J/mol×K | 578.10 | Joback Calculated Property |
| Cp,gas | 197.11 | J/mol×K | 610.63 | Joback Calculated Property |
| ΔvapH | 35.10 | kJ/mol | 400.60 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 402.20 | K | 97.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [305.08; 425.12] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.41046e+01 | |||
| Coefficient B | -2.90302e+03 | |||
| Coefficient C | -9.49780e+01 | |||
| Temperature range, min. | 305.08 | |||
| Temperature range, max. | 425.12 | |||
| Pvap | 1.33 | kPa | 305.08 | Calculated Property |
| Pvap | 3.04 | kPa | 318.42 | Calculated Property |
| Pvap | 6.32 | kPa | 331.76 | Calculated Property |
| Pvap | 12.16 | kPa | 345.09 | Calculated Property |
| Pvap | 21.88 | kPa | 358.43 | Calculated Property |
| Pvap | 37.21 | kPa | 371.77 | Calculated Property |
| Pvap | 60.26 | kPa | 385.11 | Calculated Property |
| Pvap | 93.54 | kPa | 398.44 | Calculated Property |
| Pvap | 139.94 | kPa | 411.78 | Calculated Property |
| Pvap | 202.63 | kPa | 425.12 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanenitrile, 3-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.