- InChI
- InChI=1S/C13H20O4/c1-5-6-7-12(8-10(2)3)17-13(15)9-16-11(4)14/h10,12H,5,8-9H2,1-4H3
- InChI Key
- NVGYEUSKBYNAND-UHFFFAOYSA-N
- Formula
- C13H20O4
- SMILES
- CCC#CC(CC(C)C)OC(=O)COC(C)=O
- Molecular Weight1
- 240.30
- 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° | -211.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -539.51 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.22 | kJ/mol | Joback Calculated Property |
| log10WS | -2.65 | Crippen Calculated Property | |
| logPoct/wat | 1.921 | Crippen Calculated Property | |
| McVol | 200.310 | ml/mol | McGowan Calculated Property |
| Pc | 2069.88 | kPa | Joback Calculated Property |
| Inp | [1494.00; 1494.00] |
|
|
| Inp | 1494.00 | NIST | |
| Inp | 1494.00 | NIST | |
| Tboil | 657.54 | K | Joback Calculated Property |
| Tc | 857.20 | K | Joback Calculated Property |
| Tfus | 456.69 | K | Joback Calculated Property |
| Vc | 0.761 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [526.91; 605.85] | J/mol×K | [657.54; 857.20] |
|
| Cp,gas | 526.91 | J/mol×K | 657.54 | Joback Calculated Property |
| Cp,gas | 542.01 | J/mol×K | 690.82 | Joback Calculated Property |
| Cp,gas | 556.34 | J/mol×K | 724.09 | Joback Calculated Property |
| Cp,gas | 569.89 | J/mol×K | 757.37 | Joback Calculated Property |
| Cp,gas | 582.66 | J/mol×K | 790.65 | Joback Calculated Property |
| Cp,gas | 594.65 | J/mol×K | 823.92 | Joback Calculated Property |
| Cp,gas | 605.85 | J/mol×K | 857.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Acetoxyacetic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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