- InChI
- InChI=1S/C21H34O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-15-17-21(23)25-19(3)5-2/h2,13-14,19H,4,6-12,15-18H2,1,3H3/b14-13+
- InChI Key
- VPYIHOYMMCFEAZ-BUHFOSPRSA-N
- Formula
- C21H34O4
- SMILES
-
C#CC(C)OC(=O)CCCC(=O)OCC=CCCCC
CCCCC - Molecular Weight1
- 350.49
- 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 | -777.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 58.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.16 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.962 | Crippen Calculated Property | |
| McVol | 308.730 | ml/mol | McGowan Calculated Property |
| Inp | [2352.00; 2352.00] |
|
|
| Inp | 2352.00 | NIST | |
| Inp | 2352.00 | NIST | |
| Tboil | 620.17 | K | Relay (1.0) Calculated Property |
| Tc | 794.06 | K | Relay (1.0) Calculated Property |
| Tfus | 291.42 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [458.14; 1031.23] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 3.25320e+01 | |||
| Coefficient B | 1.82124e+00 | |||
| Coefficient C | -1.01233e-03 | |||
| Coefficient D | 1.89790e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 458.14 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 558.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 648.37 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 728.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 798.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 860.34 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 913.84 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 959.75 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 998.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1031.23 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, dodec-2-en-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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