- InChI
- InChI=1S/C15H26O2/c1-7-9-13(8-2)17-14(16)10-12(3)11-15(4,5)6/h12-13H,8,10-11H2,1-6H3
- InChI Key
- PMXBDMXRFMGOQD-UHFFFAOYSA-N
- Formula
- C15H26O2
- SMILES
- CC#CC(CC)OC(=O)CC(C)CC(C)(C)C
- Molecular Weight1
- 238.37
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | 42.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -344.74 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.22 | kJ/mol | Joback Calculated Property |
| log10WS | -4.39 | Crippen Calculated Property | |
| logPoct/wat | 3.794 | Crippen Calculated Property | |
| McVol | 221.050 | ml/mol | McGowan Calculated Property |
| Pc | 1711.78 | kPa | Joback Calculated Property |
| Tboil | 623.78 | K | Joback Calculated Property |
| Tc | 823.14 | K | Joback Calculated Property |
| Tfus | 409.49 | K | Joback Calculated Property |
| Vc | 0.839 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [584.62; 681.25] | J/mol×K | [623.78; 823.14] | 
|
| Cp,gas | 584.62 | J/mol×K | 623.78 | Joback Calculated Property |
| Cp,gas | 603.07 | J/mol×K | 657.01 | Joback Calculated Property |
| Cp,gas | 620.55 | J/mol×K | 690.23 | Joback Calculated Property |
| Cp,gas | 637.06 | J/mol×K | 723.46 | Joback Calculated Property |
| Cp,gas | 652.67 | J/mol×K | 756.69 | Joback Calculated Property |
| Cp,gas | 667.38 | J/mol×K | 789.91 | Joback Calculated Property |
| Cp,gas | 681.25 | J/mol×K | 823.14 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, hex-4-yn-3-yl ester.
Sources
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