- InChI
- InChI=1S/C21H24O4/c1-5-15-9-7-11-17(13-15)24-19(22)21(3,4)20(23)25-18-12-8-10-16(6-2)14-18/h7-14H,5-6H2,1-4H3
- InChI Key
- GMAPRVCHACBOPH-UHFFFAOYSA-N
- Formula
- C21H24O4
- SMILES
-
CCc1cccc(OC(=O)C(C)(C)C(=O)Oc2
cccc(CC)c2)c1 - Molecular Weight1
- 340.41
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7973 | Relay (1.0) Calculated Property | |
| ΔfG° | -286.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -628.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.28 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.349 | Crippen Calculated Property | |
| McVol | 274.110 | ml/mol | McGowan Calculated Property |
| Pc | 1510.50 | kPa | Joback Calculated Property |
| Inp | [2452.00; 2452.00] |
|
|
| Inp | 2452.00 | NIST | |
| Inp | 2452.00 | NIST | |
| Tboil | 634.73 | K | Relay (1.0) Calculated Property |
| Tc | 899.07 | K | Relay (1.0) Calculated Property |
| Tfus | 320.85 | K | Relay (1.0) Calculated Property |
| Vc | 1.008 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [372.77; 877.29] | 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 | -2.90680e+01 | |||
| Coefficient B | 1.73828e+00 | |||
| Coefficient C | -1.02952e-03 | |||
| Coefficient D | 1.97600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 372.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 465.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 548.11 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 620.36 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 683.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 737.13 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 782.91 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 821.11 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 852.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 877.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0005106; 0.0000489] | Pa×s | [491.39; 758.67] |
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 | -1.42388e+01 | |||
| Coefficient B | 3.27210e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 491.39 | |||
| Temperature range, max. | 758.67 | |||
| η | 0.0005106 | Pa×s | 491.39 | Calculated Property |
| η | 0.0003493 | Pa×s | 521.09 | Calculated Property |
| η | 0.0002490 | Pa×s | 550.79 | Calculated Property |
| η | 0.0001837 | Pa×s | 580.48 | Calculated Property |
| η | 0.0001397 | Pa×s | 610.18 | Calculated Property |
| η | 0.0001089 | Pa×s | 639.88 | Calculated Property |
| η | 0.0000868 | Pa×s | 669.58 | Calculated Property |
| η | 0.0000705 | Pa×s | 699.27 | Calculated Property |
| η | 0.0000583 | Pa×s | 728.97 | Calculated Property |
| η | 0.0000489 | Pa×s | 758.67 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, di(3-ethylphenyl) ester.
Sources
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