- InChI
- InChI=1S/C14H22O2/c1-6-7-8-13(9-11(2)3)16-14(15)10-12(4)5/h10-11,13H,6,9H2,1-5H3
- InChI Key
- IXSBHDLRHLWLPL-UHFFFAOYSA-N
- Formula
- C14H22O2
- SMILES
- CCC#CC(CC(C)C)OC(=O)C=C(C)C
- Molecular Weight1
- 222.32
- 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).
- Inp : Non-polar retention indices.
- 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° | 102.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -207.92 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.33 | kJ/mol | Joback Calculated Property |
| log10WS | -4.06 | Crippen Calculated Property | |
| logPoct/wat | 3.324 | Crippen Calculated Property | |
| McVol | 202.660 | ml/mol | McGowan Calculated Property |
| Pc | 1918.62 | kPa | Joback Calculated Property |
| Inp | [1472.00; 1472.00] |
|
|
| Inp | 1472.00 | NIST | |
| Inp | 1472.00 | NIST | |
| Tboil | 608.17 | K | Joback Calculated Property |
| Tc | 810.63 | K | Joback Calculated Property |
| Tfus | 376.76 | K | Joback Calculated Property |
| Vc | 0.774 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [508.95; 598.40] | J/mol×K | [608.17; 810.63] |
|
| Cp,gas | 508.95 | J/mol×K | 608.17 | Joback Calculated Property |
| Cp,gas | 525.93 | J/mol×K | 641.91 | Joback Calculated Property |
| Cp,gas | 542.04 | J/mol×K | 675.66 | Joback Calculated Property |
| Cp,gas | 557.32 | J/mol×K | 709.40 | Joback Calculated Property |
| Cp,gas | 571.78 | J/mol×K | 743.14 | Joback Calculated Property |
| Cp,gas | 585.47 | J/mol×K | 776.89 | Joback Calculated Property |
| Cp,gas | 598.40 | J/mol×K | 810.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-2-butenoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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