- InChI
- InChI=1S/C21H36O4/c1-21(2,3)17-9-11-18(12-10-17)25-20(23)14-13-19(22)24-15-16-7-5-4-6-8-16/h16-18H,4-15H2,1-3H3
- InChI Key
- QPYDTLBLTZOHGN-UHFFFAOYSA-N
- Formula
- C21H36O4
- SMILES
-
CC(C)(C)C1CCC(OC(=O)CCC(=O)OCC
2CCCCC2)CC1 - Molecular Weight1
- 352.51
- 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.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1033.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.71 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.038 | Crippen Calculated Property | |
| McVol | 299.910 | ml/mol | McGowan Calculated Property |
| Inp | [2541.00; 2541.00] |
|
|
| Inp | 2541.00 | NIST | |
| Inp | 2541.00 | NIST | |
| Tfus | 338.92 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, 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 | [408.21; 1097.23] | 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 | -1.15127e+02 | |||
| Coefficient B | 2.23276e+00 | |||
| Coefficient C | -1.20780e-03 | |||
| Coefficient D | 1.87400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 408.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 531.90 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 642.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 740.38 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 826.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 900.93 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 964.72 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1018.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1062.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1097.23 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017606; 0.0000667] | Pa×s | [424.03; 730.57] |
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 | -1.41449e+01 | |||
| Coefficient B | 3.30863e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 424.03 | |||
| Temperature range, max. | 730.57 | |||
| η | 0.0017606 | Pa×s | 424.03 | Calculated Property |
| η | 0.0009856 | Pa×s | 458.09 | Calculated Property |
| η | 0.0005979 | Pa×s | 492.15 | Calculated Property |
| η | 0.0003869 | Pa×s | 526.21 | Calculated Property |
| η | 0.0002640 | Pa×s | 560.27 | Calculated Property |
| η | 0.0001882 | Pa×s | 594.33 | Calculated Property |
| η | 0.0001392 | Pa×s | 628.39 | Calculated Property |
| η | 0.0001062 | Pa×s | 662.45 | Calculated Property |
| η | 0.0000832 | Pa×s | 696.51 | Calculated Property |
| η | 0.0000667 | Pa×s | 730.57 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, cyclohexylmethyl cis-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
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