- InChI
- InChI=1S/C9H14/c1-2-6-9-7-4-3-5-8-9/h9H,3-5,7-8H2,1H3
- InChI Key
- IWDWSCMNLSLHKQ-UHFFFAOYSA-N
- Formula
- C9H14
- SMILES
- CC#CC1CCCCC1
- Molecular Weight1
- 122.21
- CAS
- 18736-95-3
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 136.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.16 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.590 | Crippen Calculated Property | |
| McVol | 118.210 | ml/mol | McGowan Calculated Property |
| Tboil | 436.00 ± 1.00 | K | NIST |
| Tfus | 237.81 | K | Relay (1.0) Calculated Property |
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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [141.39; 407.60] | 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 | -5.33400e+01 | |||
| Coefficient B | 8.31120e-01 | |||
| Coefficient C | -4.54660e-04 | |||
| Coefficient D | 8.44800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 141.39 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 187.53 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 228.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 265.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 298.43 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 327.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 352.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 373.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 392.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 407.60 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Cyclohexyl-1-propyne.
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
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