- InChI
- InChI=1S/C22H40O4/c1-6-7-8-10-17(2)25-20(23)11-9-12-21(24)26-19-15-13-18(14-16-19)22(3,4)5/h17-19H,6-16H2,1-5H3
- InChI Key
- BYBZFAUTJXZQBV-UHFFFAOYSA-N
- Formula
- C22H40O4
- SMILES
-
CCCCCC(C)OC(=O)CCCC(=O)OC1CCC(
C(C)(C)C)CC1 - Molecular Weight1
- 368.55
- 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 | -1077.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.65 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.817 | Crippen Calculated Property | |
| McVol | 324.860 | ml/mol | McGowan Calculated Property |
| Inp | [2475.00; 2475.00] |
|
|
| Inp | 2475.00 | NIST | |
| Inp | 2475.00 | NIST | |
| Tboil | 634.23 | 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 | [467.23; 1164.29] | 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 | -5.21130e+01 | |||
| Coefficient B | 2.21160e+00 | |||
| Coefficient C | -1.18440e-03 | |||
| Coefficient D | 1.89200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 467.23 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 590.44 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 700.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 798.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 885.45 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 960.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1025.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1081.09 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1127.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1164.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017003; 0.0000553] | Pa×s | [412.92; 719.95] |
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 | -1.44084e+01 | |||
| Coefficient B | 3.31634e+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. | 412.92 | |||
| Temperature range, max. | 719.95 | |||
| η | 0.0017003 | Pa×s | 412.92 | Calculated Property |
| η | 0.0009212 | Pa×s | 447.03 | Calculated Property |
| η | 0.0005444 | Pa×s | 481.15 | Calculated Property |
| η | 0.0003449 | Pa×s | 515.26 | Calculated Property |
| η | 0.0002313 | Pa×s | 549.38 | Calculated Property |
| η | 0.0001625 | Pa×s | 583.49 | Calculated Property |
| η | 0.0001187 | Pa×s | 617.61 | Calculated Property |
| η | 0.0000896 | Pa×s | 651.72 | Calculated Property |
| η | 0.0000696 | Pa×s | 685.84 | Calculated Property |
| η | 0.0000553 | Pa×s | 719.95 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric 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
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