- InChI
- InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h9H,4-6H2,1-3H3
- InChI Key
- VGZZDWCLCYQULT-UHFFFAOYSA-N
- Formula
- C9H16
- SMILES
- CCCCC#CC(C)C
- Molecular Weight1
- 124.23
- 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).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 61.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.26 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.836 | Crippen Calculated Property | |
| McVol | 129.070 | ml/mol | McGowan Calculated Property |
| Pc | 2729.71 | kPa | Joback Calculated Property |
| Tboil | 417.00 ± 5.00 | K | NIST |
| Tc | 587.59 | K | Relay (1.0) Calculated Property |
| Tfus | 171.07 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [179.19; 423.06] | 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 | 1.05830e+01 | |||
| Coefficient B | 7.14960e-01 | |||
| Coefficient C | -3.76860e-04 | |||
| Coefficient D | 7.43800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 179.19 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 219.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 256.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 289.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 318.62 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 344.93 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 368.30 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 388.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 407.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 423.06 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Octyne, 2-methyl-.
Sources
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