- InChI
- InChI=1S/C12H20O2/c1-4-6-7-8-9-10-12(13)14-11(3)5-2/h2,11H,4,6-10H2,1,3H3
- InChI Key
- JGTVWNZUWKACIY-UHFFFAOYSA-N
- Formula
- C12H20O2
- SMILES
- C#CC(C)OC(=O)CCCCCCC
- Molecular Weight1
- 196.29
- 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 | 0.5565 | Relay (... Calculated Property | |
| ΔfG° | 36.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -352.66 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 29.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.76 | kJ/mol | Relay (... Calculated Property |
| IE | 9.93 | eV | Relay (... Calculated Property |
| log10WS | -3.64 | Relay (... Calculated Property | |
| logPoct/wat | 2.912 | Crippen Calculated Property | |
| McVol | 178.780 | ml/mol | McGowan Calculated Property |
| Pc | 2127.56 | kPa | Joback Calculated Property |
| Inp | 1306.00 | NIST | |
| Tboil | 478.89 | K | Relay (... Calculated Property |
| Tc | 667.87 | K | Relay (... Calculated Property |
| Tfus | 268.31 | K | Relay (... Calculated Property |
| Vc | 0.652 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [425.95; 506.27] | J/mol×K | [539.93; 723.20] | 
|
| Cp,gas | 425.95 | J/mol×K | 539.93 | Joback Calculated Property |
| Cp,gas | 440.93 | J/mol×K | 570.48 | Joback Calculated Property |
| Cp,gas | 455.25 | J/mol×K | 601.02 | Joback Calculated Property |
| Cp,gas | 468.94 | J/mol×K | 631.57 | Joback Calculated Property |
| Cp,gas | 481.99 | J/mol×K | 662.11 | Joback Calculated Property |
| Cp,gas | 494.43 | J/mol×K | 692.66 | Joback Calculated Property |
| Cp,gas | 506.27 | J/mol×K | 723.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Octanoic acid, but-3-yn-2-yl ester.
Sources
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