- InChI
- InChI=1S/C12H20O2/c1-4-7-8-10-12(13)14-11(6-3)9-5-2/h11H,4,6-8,10H2,1-3H3
- InChI Key
- CNUDSCLGVZDVQX-UHFFFAOYSA-N
- Formula
- C12H20O2
- SMILES
- CC#CC(CC)OC(=O)CCCCC
- Molecular Weight1
- 196.29
- 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° | 16.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -268.79 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.23 | kJ/mol | Joback Calculated Property |
| log10WS | -3.61 | Crippen Calculated Property | |
| logPoct/wat | 2.912 | Crippen Calculated Property | |
| McVol | 178.780 | ml/mol | McGowan Calculated Property |
| Pc | 2151.31 | kPa | Joback Calculated Property |
| Inp | [1348.00; 1348.00] |
|
|
| Inp | 1348.00 | NIST | |
| Inp | 1348.00 | NIST | |
| Tboil | 558.81 | K | Joback Calculated Property |
| Tc | 751.46 | K | Joback Calculated Property |
| Tfus | 388.26 | K | Joback Calculated Property |
| Vc | 0.688 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [428.47; 511.51] | J/mol×K | [558.81; 751.46] |
|
| Cp,gas | 428.47 | J/mol×K | 558.81 | Joback Calculated Property |
| Cp,gas | 443.97 | J/mol×K | 590.92 | Joback Calculated Property |
| Cp,gas | 458.79 | J/mol×K | 623.03 | Joback Calculated Property |
| Cp,gas | 472.95 | J/mol×K | 655.13 | Joback Calculated Property |
| Cp,gas | 486.45 | J/mol×K | 687.24 | Joback Calculated Property |
| Cp,gas | 499.30 | J/mol×K | 719.35 | Joback Calculated Property |
| Cp,gas | 511.51 | J/mol×K | 751.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, hex-4-yn-3-yl ester.
Sources
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