- InChI
- InChI=1S/C22H30O4/c1-15-8-3-5-12-19(15)25-21(23)17-10-7-11-18(14-17)22(24)26-20-13-6-4-9-16(20)2/h7,10-11,14-16,19-20H,3-6,8-9,12-13H2,1-2H3
- InChI Key
- HCBFNDXUODMGQK-UHFFFAOYSA-N
- Formula
- C22H30O4
- SMILES
-
CC1CCCCC1OC(=O)c1cccc(C(=O)OC2
CCCCC2C)c1 - Molecular Weight1
- 358.47
- 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 | -861.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.158 | Crippen Calculated Property | |
| McVol | 290.240 | ml/mol | McGowan Calculated Property |
| Pc | 1413.31 | kPa | Joback Calculated Property |
| Inp | [2799.00; 2799.00] |
|
|
| Inp | 2799.00 | NIST | |
| Inp | 2799.00 | NIST | |
| Tboil | 683.76 | K | Relay (1.0) Calculated Property |
| Tc | 928.65 | K | Relay (1.0) Calculated Property |
| Tfus | 335.86 | 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 | [378.45; 1032.45] | 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 | -1.05230e+02 | |||
| Coefficient B | 2.03704e+00 | |||
| Coefficient C | -9.99160e-04 | |||
| Coefficient D | 9.98000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 378.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 494.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 599.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 692.84 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 775.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 846.78 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 908.00 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 959.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1000.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1032.45 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010500; 0.0000870] | Pa×s | [467.58; 781.84] |
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 | -1.30541e+01 | |||
| Coefficient B | 2.89672e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 467.58 | |||
| Temperature range, max. | 781.84 | |||
| η | 0.0010500 | Pa×s | 467.58 | Calculated Property |
| η | 0.0006827 | Pa×s | 502.50 | Calculated Property |
| η | 0.0004694 | Pa×s | 537.42 | Calculated Property |
| η | 0.0003379 | Pa×s | 572.33 | Calculated Property |
| η | 0.0002525 | Pa×s | 607.25 | Calculated Property |
| η | 0.0001948 | Pa×s | 642.17 | Calculated Property |
| η | 0.0001544 | Pa×s | 677.09 | Calculated Property |
| η | 0.0001252 | Pa×s | 712.01 | Calculated Property |
| η | 0.0001035 | Pa×s | 746.93 | Calculated Property |
| η | 0.0000870 | Pa×s | 781.84 | Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, di(2-methylcyclohexyl) ester.
Sources
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