- InChI
- InChI=1S/C21H38O4/c1-6-7-8-9-16(2)24-19(22)14-15-20(23)25-18-12-10-17(11-13-18)21(3,4)5/h16-18H,6-15H2,1-5H3
- InChI Key
- VJIKFHOGRCJRAK-UHFFFAOYSA-N
- Formula
- C21H38O4
- SMILES
-
CCCCCC(C)OC(=O)CCC(=O)OC1CCC(C
(C)(C)C)CC1 - Molecular Weight1
- 354.53
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | -1050.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.71 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.427 | Crippen Calculated Property | |
| McVol | 310.770 | ml/mol | McGowan Calculated Property |
| Inp | [2400.00; 2400.00] |
|
|
| Inp | 2400.00 | NIST | |
| Inp | 2400.00 | NIST | |
| Tboil | 620.71 | 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 | [446.02; 1112.70] | 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 | -5.12040e+01 | |||
| Coefficient B | 2.11660e+00 | |||
| Coefficient C | -1.13000e-03 | |||
| Coefficient D | 1.77300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 446.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 564.02 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 669.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 763.72 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 846.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 918.74 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 980.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1033.57 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1077.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1112.70 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0019776; 0.0000632] | Pa×s | [401.65; 703.59] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.42482e+01 | |||
| Coefficient B | 3.22218e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 401.65 | |||
| Temperature range, max. | 703.59 | |||
| η | 0.0019776 | Pa×s | 401.65 | Calculated Property |
| η | 0.0010655 | Pa×s | 435.20 | Calculated Property |
| η | 0.0006272 | Pa×s | 468.75 | Calculated Property |
| η | 0.0003963 | Pa×s | 502.30 | Calculated Property |
| η | 0.0002652 | Pa×s | 535.85 | Calculated Property |
| η | 0.0001861 | Pa×s | 569.40 | Calculated Property |
| η | 0.0001358 | Pa×s | 602.95 | Calculated Property |
| η | 0.0001025 | Pa×s | 636.50 | Calculated Property |
| η | 0.0000795 | Pa×s | 670.04 | Calculated Property |
| η | 0.0000632 | Pa×s | 703.59 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, hept-2-yl trans-4-tert-butylcyclohexyl 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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