- InChI
- InChI=1S/C21H36O4/c1-5-8-10-12-15-19(7-3)25-21(23)17-13-16-20(22)24-18(4)14-11-9-6-2/h18-19H,5-9,11,13-17H2,1-4H3
- InChI Key
- OZHZUSLZBYRIDG-UHFFFAOYSA-N
- Formula
- C21H36O4
- SMILES
-
CCCC#CCC(CC)OC(=O)CCCC(=O)OC(C
)CCCCC - Molecular Weight1
- 352.51
- 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 | -853.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 51.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.02 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.184 | Crippen Calculated Property | |
| McVol | 313.030 | ml/mol | McGowan Calculated Property |
| Inp | [2244.00; 2244.00] |
|
|
| Inp | 2244.00 | NIST | |
| Inp | 2244.00 | NIST | |
| Tboil | 600.70 | K | Relay (1.0) Calculated Property |
| Tc | 794.98 | K | Relay (1.0) Calculated Property |
| Tfus | 250.88 | 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 | [980.96; 1071.30] | J/mol×K | [840.58; 1035.64] |
|
| Cp,gas | 980.96 | J/mol×K | 840.58 | Joback Calculated Property |
| Cp,gas | 998.81 | J/mol×K | 873.09 | Joback Calculated Property |
| Cp,gas | 1015.52 | J/mol×K | 905.60 | Joback Calculated Property |
| Cp,gas | 1031.10 | J/mol×K | 938.11 | Joback Calculated Property |
| Cp,gas | 1045.58 | J/mol×K | 970.62 | Joback Calculated Property |
| Cp,gas | 1058.97 | J/mol×K | 1003.13 | Joback Calculated Property |
| Cp,gas | 1071.30 | J/mol×K | 1035.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, hept-2-yl non-5-yn-3-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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