- InChI
- InChI=1S/C23H28O4/c1-5-23(6-2,21(24)26-15-19-11-7-9-17(3)13-19)22(25)27-16-20-12-8-10-18(4)14-20/h7-14H,5-6,15-16H2,1-4H3
- InChI Key
- QOPXANGJMHGWKZ-UHFFFAOYSA-N
- Formula
- C23H28O4
- SMILES
-
CCC(CC)(C(=O)OCc1cccc(C)c1)C(=
O)OCc1cccc(C)c1 - Molecular Weight1
- 368.47
- 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 | 0.8344 | Relay (1.0) Calculated Property | |
| ΔfG° | -269.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -633.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 114.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.25 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.896 | Crippen Calculated Property | |
| McVol | 302.290 | ml/mol | McGowan Calculated Property |
| Pc | 1308.01 | kPa | Joback Calculated Property |
| Inp | [2518.00; 2518.00] |
|
|
| Inp | 2518.00 | NIST | |
| Inp | 2518.00 | NIST | |
| Tboil | 660.21 | K | Relay (1.0) Calculated Property |
| Tc | 916.29 | K | Relay (1.0) Calculated Property |
| Tfus | 319.90 | K | Relay (1.0) Calculated Property |
| Vc | 1.077 | 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 | [415.20; 980.47] | 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 | -3.08860e+01 | |||
| Coefficient B | 1.92828e+00 | |||
| Coefficient C | -1.13832e-03 | |||
| Coefficient D | 2.21400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 415.20 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 518.63 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 610.27 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 690.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 760.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 821.46 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 872.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 916.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 951.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 980.47 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003999; 0.0000384] | Pa×s | [513.93; 788.36] |
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 | -1.45576e+01 | |||
| Coefficient B | 3.46042e+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. | 513.93 | |||
| Temperature range, max. | 788.36 | |||
| η | 0.0003999 | Pa×s | 513.93 | Calculated Property |
| η | 0.0002742 | Pa×s | 544.42 | Calculated Property |
| η | 0.0001958 | Pa×s | 574.91 | Calculated Property |
| η | 0.0001446 | Pa×s | 605.41 | Calculated Property |
| η | 0.0001099 | Pa×s | 635.90 | Calculated Property |
| η | 0.0000857 | Pa×s | 666.39 | Calculated Property |
| η | 0.0000683 | Pa×s | 696.88 | Calculated Property |
| η | 0.0000554 | Pa×s | 727.38 | Calculated Property |
| η | 0.0000458 | Pa×s | 757.87 | Calculated Property |
| η | 0.0000384 | Pa×s | 788.36 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, di(3-methylbenzyl) ester.
Sources
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