- InChI
- InChI=1S/C16H26O2/c1-5-7-9-10-12-16(17)18-15(11-8-6-2)13-14(3)4/h10,12,14-15H,5-7,9,13H2,1-4H3/b12-10+
- InChI Key
- PKSRBOICWULCPD-ZRDIBKRKSA-N
- Formula
- C16H26O2
- SMILES
- CCC#CC(CC(C)C)OC(=O)C=CCCCC
- Molecular Weight1
- 250.38
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.5689 | Relay (... Calculated Property | |
| ΔfG° | 128.06 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -338.95 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 36.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.18 | kJ/mol | Relay (... Calculated Property |
| IE | 9.32 | eV | Relay (... Calculated Property |
| log10WS | -5.03 | Relay (... Calculated Property | |
| logPoct/wat | 4.104 | Crippen Calculated Property | |
| McVol | 230.840 | ml/mol | McGowan Calculated Property |
| Pc | 1625.91 | kPa | Joback Calculated Property |
| Inp | [2106.00; 2106.00] |
|
|
| Inp | 2106.00 | NIST | |
| Inp | 2106.00 | NIST | |
| Tboil | 513.67 | K | Relay (... Calculated Property |
| Tc | 717.23 | K | Relay (... Calculated Property |
| Tfus | 224.17 | K | Relay (... Calculated Property |
| Vc | 0.805 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [614.61; 707.92] | J/mol×K | [654.05; 848.40] |
|
| Cp,gas | 614.61 | J/mol×K | 654.05 | Joback Calculated Property |
| Cp,gas | 632.30 | J/mol×K | 686.44 | Joback Calculated Property |
| Cp,gas | 649.09 | J/mol×K | 718.83 | Joback Calculated Property |
| Cp,gas | 665.02 | J/mol×K | 751.22 | Joback Calculated Property |
| Cp,gas | 680.12 | J/mol×K | 783.61 | Joback Calculated Property |
| Cp,gas | 694.41 | J/mol×K | 816.01 | Joback Calculated Property |
| Cp,gas | 707.92 | J/mol×K | 848.40 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Heptenoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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