- InChI
- InChI=1S/C22H32O5/c1-17(2)16-26-21(24)10-8-6-4-5-7-9-11-22(25)27-20-14-12-19(13-15-20)18(3)23/h12-15,17H,4-11,16H2,1-3H3
- InChI Key
- SAIWYTGOQZOUGZ-UHFFFAOYSA-N
- Formula
- C22H32O5
- SMILES
-
CC(=O)c1ccc(OC(=O)CCCCCCCCC(=O
)OCC(C)C)cc1 - Molecular Weight1
- 376.49
- 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 | -1022.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 53.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.115 | Crippen Calculated Property | |
| McVol | 313.530 | ml/mol | McGowan Calculated Property |
| Pc | 1162.45 | kPa | Joback Calculated Property |
| Inp | [2962.00; 2962.00] |
|
|
| Inp | 2962.00 | NIST | |
| Inp | 2962.00 | NIST | |
| Tboil | 663.03 | K | Relay (1.0) Calculated Property |
| Tc | 873.64 | K | Relay (1.0) Calculated Property |
| Tfus | 338.86 | 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 | [450.76; 1038.54] | 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 | 1.97790e+01 | |||
| Coefficient B | 1.82376e+00 | |||
| Coefficient C | -9.32460e-04 | |||
| Coefficient D | 1.27460e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 450.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 553.92 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 646.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 729.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 802.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 866.56 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 921.73 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 968.52 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1007.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1038.54 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006169; 0.0000504] | Pa×s | [496.23; 778.36] |
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 | -1.42981e+01 | |||
| Coefficient B | 3.42757e+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. | 496.23 | |||
| Temperature range, max. | 778.36 | |||
| η | 0.0006169 | Pa×s | 496.23 | Calculated Property |
| η | 0.0004092 | Pa×s | 527.58 | Calculated Property |
| η | 0.0002842 | Pa×s | 558.93 | Calculated Property |
| η | 0.0002052 | Pa×s | 590.27 | Calculated Property |
| η | 0.0001531 | Pa×s | 621.62 | Calculated Property |
| η | 0.0001175 | Pa×s | 652.97 | Calculated Property |
| η | 0.0000924 | Pa×s | 684.32 | Calculated Property |
| η | 0.0000742 | Pa×s | 715.67 | Calculated Property |
| η | 0.0000607 | Pa×s | 747.01 | Calculated Property |
| η | 0.0000504 | Pa×s | 778.36 | Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, 4-acetylphenyl isobutyl ester.
Sources
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