- InChI
- InChI=1S/C7H12/c1-4-5-6-7(2)3/h7H,6H2,1-3H3
- InChI Key
- SVGAHRUSRQTQES-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- CC#CCC(C)C
- Molecular Weight1
- 96.17
- CAS
- 53566-37-3
- Other Names
-
- 1-Methyl-2-isobutylacetylene
- 5-Methyl-2-hexyne
- METHYLISOBUTYLACETYLENE
- Methyl isobutylacetylene
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 13.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 38.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.32 ± 0.01 | eV | NIST |
| logPoct/wat | 2.056 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Inp | [701.00; 701.00] |
|
|
| Inp | 701.00 | NIST | |
| Inp | 701.00 | NIST | |
| Tboil | [375.00; 376.00] | K |
|
| Tboil | 375.00 | K | NIST |
| Tboil | 375.61 ± 0.30 | K | NIST |
| Tboil | 375.29 ± 0.30 | K | NIST |
| Tboil | 376.00 ± 6.00 | K | NIST |
| Tfus | 180.20 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Ttriple | 180.54 ± 0.20 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [136.77; 319.88] | 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 | 1.24010e+01 | |||
| Coefficient B | 5.24960e-01 | |||
| Coefficient C | -2.68060e-04 | |||
| Coefficient D | 5.05800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 136.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 166.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 194.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 218.66 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 240.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 260.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 278.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 293.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 307.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 319.88 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [273.42; 401.65] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.37983e+01 | |||
| Coefficient B | -2.92657e+03 | |||
| Coefficient C | -5.68120e+01 | |||
| Temperature range, min. | 273.42 | |||
| Temperature range, max. | 401.65 | |||
| Pvap | 1.33 | kPa | 273.42 | Calculated Property |
| Pvap | 3.07 | kPa | 287.67 | Calculated Property |
| Pvap | 6.41 | kPa | 301.92 | Calculated Property |
| Pvap | 12.36 | kPa | 316.16 | Calculated Property |
| Pvap | 22.24 | kPa | 330.41 | Calculated Property |
| Pvap | 37.76 | kPa | 344.66 | Calculated Property |
| Pvap | 60.99 | kPa | 358.91 | Calculated Property |
| Pvap | 94.36 | kPa | 373.15 | Calculated Property |
| Pvap | 140.58 | kPa | 387.40 | Calculated Property |
| Pvap | 202.66 | kPa | 401.65 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hexyne, 5-methyl-.
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
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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