- InChI
- InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h8-9H,1,6H2,2-3H3
- InChI Key
- ISBXAXQCXXKEHA-UHFFFAOYSA-N
- Formula
- C8H12O
- SMILES
- C=C(C)C#CCC(C)O
- Molecular Weight1
- 124.18
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -3.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.337 | Crippen Calculated Property | |
| McVol | 116.550 | ml/mol | McGowan Calculated Property |
| Tboil | 430.47 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [160.82; 361.36] | 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 | 1.41010e+01 | |||
| Coefficient B | 6.33840e-01 | |||
| Coefficient C | -3.78060e-04 | |||
| Coefficient D | 9.14800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 160.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 195.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 225.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 252.86 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 276.97 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 298.29 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 317.10 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 333.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 348.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 361.36 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 6-Methyl-6-hepten-4-yn-2-ol.
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
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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