- InChI
- InChI=1S/C22H34O4/c1-4-6-7-8-9-10-11-12-13-14-15-19-25-21(23)17-16-18-22(24)26-20(3)5-2/h2,20H,4,6-13,16-19H2,1,3H3
- InChI Key
- TUNRMAFEKIQDNW-UHFFFAOYSA-N
- Formula
- C22H34O4
- SMILES
-
C#CC(C)OC(=O)CCCC(=O)OCC#CCCCC
CCCCCC - Molecular Weight1
- 362.50
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -633.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 60.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.73 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.799 | Crippen Calculated Property | |
| McVol | 318.520 | ml/mol | McGowan Calculated Property |
| Inp | [2487.00; 2487.00] |
|
|
| Inp | 2487.00 | NIST | |
| Inp | 2487.00 | NIST | |
| Tboil | 621.83 | K | Relay (1.0) Calculated Property |
| Tc | 812.34 | K | Relay (1.0) Calculated Property |
| Tfus | 316.00 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [983.70; 1070.45] | J/mol×K | [854.02; 1052.60] |
|
| Cp,gas | 983.70 | J/mol×K | 854.02 | Joback Calculated Property |
| Cp,gas | 1000.82 | J/mol×K | 887.12 | Joback Calculated Property |
| Cp,gas | 1016.84 | J/mol×K | 920.21 | Joback Calculated Property |
| Cp,gas | 1031.79 | J/mol×K | 953.31 | Joback Calculated Property |
| Cp,gas | 1045.69 | J/mol×K | 986.41 | Joback Calculated Property |
| Cp,gas | 1058.57 | J/mol×K | 1019.50 | Joback Calculated Property |
| Cp,gas | 1070.45 | J/mol×K | 1052.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, tridec-2-yn-1-yl but-3-yn-2-yl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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