- InChI
- InChI=1S/C22H36O4/c1-3-4-5-6-16(2)26-21(24)8-7-20(23)25-15-22-12-17-9-18(13-22)11-19(10-17)14-22/h16-19H,3-15H2,1-2H3
- InChI Key
- ULGYLDSPRNGUAY-UHFFFAOYSA-N
- Formula
- C22H36O4
- SMILES
-
CCCCCC(C)OC(=O)CCC(=O)OCC12CC3
CC(CC(C3)C1)C2 - Molecular Weight1
- 364.52
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1064.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.57 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.038 | Crippen Calculated Property | |
| McVol | 303.140 | ml/mol | McGowan Calculated Property |
| Inp | [2635.00; 2635.00] |
|
|
| Inp | 2635.00 | NIST | |
| Inp | 2635.00 | NIST | |
| Tboil | 658.04 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, 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 | [427.66; 1126.07] | 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 | -1.67873e+02 | |||
| Coefficient B | 2.69864e+00 | |||
| Coefficient C | -2.07840e-03 | |||
| Coefficient D | 6.73700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 427.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 556.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 667.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 763.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 844.97 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 915.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 976.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1030.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1079.86 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1126.07 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, (adamant-1-yl)methyl hept-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
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