- InChI
- InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3
- InChI Key
- DUJMVKJJUANUMQ-UHFFFAOYSA-N
- Formula
- C6H11N
- SMILES
- CC(C)CCC#N
- Molecular Weight1
- 97.16
- CAS
- 542-54-1
- Other Names
-
- 3-Methylbutyl cyanide
- 4-Methylpentanenitrile
- 4-Methylpentanonitrile
- 4-Methylvaleronitrile
- ISO-CAPRONITRILE
- Isoamylkyanid
- Isocapronitrile
- Isopentyl cyanide
- NSC 6109
- Pentanenitrile, 4-methyl-
- Valeronitrile, 4-methyl-
- 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).
- 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor 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 |
|---|---|---|---|
| ω | 0.4215 | Relay (1.0) Calculated Property | |
| ΔfG° | 130.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -9.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.36 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.946 | Crippen Calculated Property | |
| McVol | 96.780 | ml/mol | McGowan Calculated Property |
| Pc | 3049.04 | kPa | Joback Calculated Property |
| Inp | [814.00; 860.00] |
|
|
| Inp | 848.00 | NIST | |
| Inp | 846.00 | NIST | |
| Inp | 814.00 | NIST | |
| Inp | 843.00 | NIST | |
| Inp | 860.00 | NIST | |
| Inp | 814.00 | NIST | |
| Inp | 848.00 | NIST | |
| I | 1253.00 | NIST | |
| Tboil | [426.70; 429.70] | K |
|
| Tboil | 426.70 | K | NIST |
| Tboil | 429.70 | K | NIST |
| Tboil | 429.50 ± 0.50 | K | NIST |
| Tboil | 429.00 ± 0.40 | K | NIST |
| Tboil | 428.00 ± 3.00 | K | NIST |
| Tboil | 428.00 ± 1.00 | K | NIST |
| Tboil | 428.00 ± 3.00 | K | NIST |
| Tc | 607.33 | K | Relay (1.0) Calculated Property |
| Tfus | [222.05; 230.15] | K |
|
| Tfus | 230.15 ± 5.00 | K | NIST |
| Tfus | 222.05 ± 0.30 | K | NIST |
| Vc | 0.359 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.05; 241.64] | J/mol×K | [438.52; 631.91] |
|
| Cp,gas | 190.05 | J/mol×K | 438.52 | Joback Calculated Property |
| Cp,gas | 199.65 | J/mol×K | 470.75 | Joback Calculated Property |
| Cp,gas | 208.83 | J/mol×K | 502.98 | Joback Calculated Property |
| Cp,gas | 217.61 | J/mol×K | 535.22 | Joback Calculated Property |
| Cp,gas | 226.00 | J/mol×K | 567.45 | Joback Calculated Property |
| Cp,gas | 234.01 | J/mol×K | 599.68 | Joback Calculated Property |
| Cp,gas | 241.64 | J/mol×K | 631.91 | Joback Calculated Property |
| ΔvapH | 35.70 | kJ/mol | 381.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [315.22; 445.15] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51839e+01 | |||
| Coefficient B | -3.80337e+03 | |||
| Coefficient C | -5.98980e+01 | |||
| Temperature range, min. | 315.22 | |||
| Temperature range, max. | 445.15 | |||
| Pvap | 1.33 | kPa | 315.22 | Calculated Property |
| Pvap | 2.96 | kPa | 329.66 | Calculated Property |
| Pvap | 6.06 | kPa | 344.09 | Calculated Property |
| Pvap | 11.56 | kPa | 358.53 | Calculated Property |
| Pvap | 20.81 | kPa | 372.97 | Calculated Property |
| Pvap | 35.54 | kPa | 387.40 | Calculated Property |
| Pvap | 58.04 | kPa | 401.84 | Calculated Property |
| Pvap | 91.07 | kPa | 416.28 | Calculated Property |
| Pvap | 137.99 | kPa | 430.71 | Calculated Property |
| Pvap | 202.66 | kPa | 445.15 | Calculated Property |
| Pvap | [5.48; 114.37] | kPa | [332.15; 434.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.46352e+01 | |||
| Coefficient B | -4.29554e+03 | |||
| Coefficient C | -2.78476e-04 | |||
| Coefficient D | 3.21228e-10 | |||
| Temperature range, min. | 332.15 | |||
| Temperature range, max. | 434.15 | |||
| Pvap | 5.48 | kPa | 332.15 | Calculated Property |
| Pvap | 8.40 | kPa | 343.48 | Calculated Property |
| Pvap | 12.52 | kPa | 354.82 | Calculated Property |
| Pvap | 18.21 | kPa | 366.15 | Calculated Property |
| Pvap | 25.90 | kPa | 377.48 | Calculated Property |
| Pvap | 36.08 | kPa | 388.82 | Calculated Property |
| Pvap | 49.34 | kPa | 400.15 | Calculated Property |
| Pvap | 66.31 | kPa | 411.48 | Calculated Property |
| Pvap | 87.73 | kPa | 422.82 | Calculated Property |
| Pvap | 114.37 | kPa | 434.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Isoamyl cyanide.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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