- InChI
- InChI=1S/C21H40O4/c1-6-8-13-19(12-7-2)25-21(23)15-11-9-10-14-20(22)24-18(5)16-17(3)4/h17-19H,6-16H2,1-5H3
- InChI Key
- DDDAPXURJXLKPQ-UHFFFAOYSA-N
- Formula
- C21H40O4
- SMILES
-
CCCCC(CCC)OC(=O)CCCCCC(=O)OC(C
)CC(C)C - Molecular Weight1
- 356.54
- 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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1134.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.23 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.817 | Crippen Calculated Property | |
| McVol | 321.630 | ml/mol | McGowan Calculated Property |
| Inp | [1667.00; 1667.00] |
|
|
| Inp | 1667.00 | NIST | |
| Inp | 1667.00 | NIST | |
| Tboil | 596.28 | K | Relay (1.0) Calculated Property |
| Tc | 771.97 | K | Relay (1.0) Calculated Property |
| Tfus | 228.33 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [482.70; 1120.57] | 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 | 2.95710e+01 | |||
| Coefficient B | 1.90700e+00 | |||
| Coefficient C | -9.39000e-04 | |||
| Coefficient D | 1.23000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 482.70 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 592.15 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 691.04 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 779.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 858.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 928.32 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 988.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1040.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1084.64 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1120.57 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0030512; 0.0000537] | Pa×s | [366.09; 684.37] |
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 | -1.44805e+01 | |||
| Coefficient B | 3.18070e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 366.09 | |||
| Temperature range, max. | 684.37 | |||
| η | 0.0030512 | Pa×s | 366.09 | Calculated Property |
| η | 0.0014193 | Pa×s | 401.45 | Calculated Property |
| η | 0.0007473 | Pa×s | 436.82 | Calculated Property |
| η | 0.0004332 | Pa×s | 472.18 | Calculated Property |
| η | 0.0002709 | Pa×s | 507.55 | Calculated Property |
| η | 0.0001801 | Pa×s | 542.91 | Calculated Property |
| η | 0.0001259 | Pa×s | 578.28 | Calculated Property |
| η | 0.0000917 | Pa×s | 613.64 | Calculated Property |
| η | 0.0000691 | Pa×s | 649.01 | Calculated Property |
| η | 0.0000537 | Pa×s | 684.37 | Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, 4-methyl-2-pentyl 4-octyl 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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