- InChI
- InChI=1S/C23H36O4/c1-18(2)17-26-22(24)11-9-7-5-6-8-10-12-23(25)27-21-15-13-20(14-16-21)19(3)4/h13-16,18-19H,5-12,17H2,1-4H3
- InChI Key
- BXOMEYXBLFEJAH-UHFFFAOYSA-N
- Formula
- C23H36O4
- SMILES
-
CC(C)COC(=O)CCCCCCCCC(=O)Oc1cc
c(C(C)C)cc1 - Molecular Weight1
- 376.53
- 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).
- 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 | -921.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.13 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.035 | Crippen Calculated Property | |
| McVol | 326.050 | ml/mol | McGowan Calculated Property |
| Pc | 1051.41 | kPa | Joback Calculated Property |
| Inp | [2778.00; 2778.00] |
|
|
| Inp | 2778.00 | NIST | |
| Inp | 2778.00 | NIST | |
| Tboil | 645.17 | K | Relay (1.0) Calculated Property |
| Tc | 857.20 | K | Relay (1.0) Calculated Property |
| Tfus | 309.68 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [470.74; 1101.65] | 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 | 9.82900e+00 | |||
| Coefficient B | 1.95268e+00 | |||
| Coefficient C | -1.00876e-03 | |||
| Coefficient D | 1.47900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 470.74 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 580.94 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 680.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 768.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 846.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 915.25 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 974.55 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1025.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1067.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1101.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009180; 0.0000421] | Pa×s | [442.57; 752.17] |
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 | -1.44800e+01 | |||
| Coefficient B | 3.31336e+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. | 442.57 | |||
| Temperature range, max. | 752.17 | |||
| η | 0.0009180 | Pa×s | 442.57 | Calculated Property |
| η | 0.0005350 | Pa×s | 476.97 | Calculated Property |
| η | 0.0003353 | Pa×s | 511.37 | Calculated Property |
| η | 0.0002229 | Pa×s | 545.77 | Calculated Property |
| η | 0.0001555 | Pa×s | 580.17 | Calculated Property |
| η | 0.0001129 | Pa×s | 614.57 | Calculated Property |
| η | 0.0000849 | Pa×s | 648.97 | Calculated Property |
| η | 0.0000656 | Pa×s | 683.37 | Calculated Property |
| η | 0.0000520 | Pa×s | 717.77 | Calculated Property |
| η | 0.0000421 | Pa×s | 752.17 | Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, isobutyl 4-isopropylphenyl ester.
Sources
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