- InChI
- InChI=1S/C21H32O5/c1-17(2)16-25-20(22)10-8-6-4-5-7-9-11-21(23)26-19-14-12-18(24-3)13-15-19/h12-15,17H,4-11,16H2,1-3H3
- InChI Key
- FNOCFXGLQBSRHC-UHFFFAOYSA-N
- Formula
- C21H32O5
- SMILES
-
COc1ccc(OC(=O)CCCCCCCCC(=O)OCC
(C)C)cc1 - Molecular Weight1
- 364.48
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- 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 | -987.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.09 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.921 | Crippen Calculated Property | |
| McVol | 303.740 | ml/mol | McGowan Calculated Property |
| Pc | 1175.24 | kPa | Joback Calculated Property |
| Inp | [2780.00; 2780.00] |
|
|
| Inp | 2780.00 | NIST | |
| Inp | 2780.00 | NIST | |
| Tboil | 655.55 | K | Relay (1.0) Calculated Property |
| Tc | 852.66 | K | Relay (1.0) Calculated Property |
| Tfus | 325.83 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [444.03; 1016.43] | 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 | 3.88290e+01 | |||
| Coefficient B | 1.69356e+00 | |||
| Coefficient C | -7.85760e-04 | |||
| Coefficient D | 6.98000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 444.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 542.72 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 632.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 712.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 783.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 846.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 901.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 947.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 985.86 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1016.43 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006439; 0.0000456] | Pa×s | [457.26; 734.24] |
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 | -1.43665e+01 | |||
| Coefficient B | 3.20931e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 457.26 | |||
| Temperature range, max. | 734.24 | |||
| η | 0.0006439 | Pa×s | 457.26 | Calculated Property |
| η | 0.0004136 | Pa×s | 488.04 | Calculated Property |
| η | 0.0002800 | Pa×s | 518.81 | Calculated Property |
| η | 0.0001980 | Pa×s | 549.59 | Calculated Property |
| η | 0.0001453 | Pa×s | 580.36 | Calculated Property |
| η | 0.0001100 | Pa×s | 611.14 | Calculated Property |
| η | 0.0000855 | Pa×s | 641.91 | Calculated Property |
| η | 0.0000680 | Pa×s | 672.69 | Calculated Property |
| η | 0.0000552 | Pa×s | 703.46 | Calculated Property |
| η | 0.0000456 | Pa×s | 734.24 | Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, isobutyl 4-methoxyphenyl ester.
Sources
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