- InChI
- InChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h2,4-6H2,1,3H3
- InChI Key
- FPKTZBDAOSTAHN-UHFFFAOYSA-N
- Formula
- C9H14
- SMILES
- C=C(C)C#CCCCC
- Molecular Weight1
- 122.21
- CAS
- 17603-76-8
- Other Names
-
- 2-Methyl-1-octene-3-yne
- 1-Octen-3-yne, 2-methyl-
- 2-Methyl-oct-1-en-3-yne
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 161.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.57 ± 0.01 | eV | NIST |
| logPoct/wat | 2.756 | Crippen Calculated Property | |
| McVol | 124.770 | ml/mol | McGowan Calculated Property |
| Inp | 981.00 | NIST | |
| Tboil | 403.16 | K | Relay (1.0) Calculated Property |
| Tc | 597.38 | K | Relay (1.0) Calculated Property |
| Tfus | 181.96 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [231.84; 301.14] | J/mol×K | [410.88; 604.71] | 
|
| Cp,gas | 231.84 | J/mol×K | 410.88 | Joback Calculated Property |
| Cp,gas | 244.76 | J/mol×K | 443.19 | Joback Calculated Property |
| Cp,gas | 257.10 | J/mol×K | 475.49 | Joback Calculated Property |
| Cp,gas | 268.89 | J/mol×K | 507.80 | Joback Calculated Property |
| Cp,gas | 280.15 | J/mol×K | 540.10 | Joback Calculated Property |
| Cp,gas | 290.90 | J/mol×K | 572.41 | Joback Calculated Property |
| Cp,gas | 301.14 | J/mol×K | 604.71 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 341.00 ± 1.00 | K | 4.80 | NIST |
Similar Compounds
Find more compounds similar to 2-Methyl-1-octen-3-yne.
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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