- InChI
- InChI=1S/C23H44O4/c1-11-23(12-2,19(24)26-15-17(3)13-21(5,6)7)20(25)27-16-18(4)14-22(8,9)10/h17-18H,11-16H2,1-10H3
- InChI Key
- KRDLTODXEOUAMY-UHFFFAOYSA-N
- Formula
- C23H44O4
- SMILES
-
CCC(CC)(C(=O)OCC(C)CC(C)(C)C)C
(=O)OCC(C)CC(C)(C)C - Molecular Weight1
- 384.59
- 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).
- 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 | 0.8323 | Relay (1.0) Calculated Property | |
| ΔfG° | -474.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1195.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.87 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.024 | Crippen Calculated Property | |
| McVol | 349.810 | ml/mol | McGowan Calculated Property |
| Pc | 894.80 | kPa | Joback Calculated Property |
| Inp | [2063.00; 2063.00] |
|
|
| Inp | 2063.00 | NIST | |
| Inp | 2063.00 | NIST | |
| Tboil | 608.36 | K | Relay (1.0) Calculated Property |
| Tc | 791.28 | K | Relay (1.0) Calculated Property |
| Tfus | 327.30 | K | Relay (1.0) Calculated Property |
| Vc | 1.298 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [521.06; 1227.62] | 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 | -4.39840e+01 | |||
| Coefficient B | 2.46860e+00 | |||
| Coefficient C | -1.56000e-03 | |||
| Coefficient D | 3.63000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 521.06 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 650.18 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 763.96 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 863.56 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 950.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1024.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1088.75 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1143.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1189.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1227.62 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016495; 0.0000242] | Pa×s | [410.89; 718.26] |
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 | -1.62708e+01 | |||
| Coefficient B | 4.05282e+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. | 410.89 | |||
| Temperature range, max. | 718.26 | |||
| η | 0.0016495 | Pa×s | 410.89 | Calculated Property |
| η | 0.0007738 | Pa×s | 445.04 | Calculated Property |
| η | 0.0004044 | Pa×s | 479.19 | Calculated Property |
| η | 0.0002304 | Pa×s | 513.35 | Calculated Property |
| η | 0.0001408 | Pa×s | 547.50 | Calculated Property |
| η | 0.0000911 | Pa×s | 581.65 | Calculated Property |
| η | 0.0000619 | Pa×s | 615.80 | Calculated Property |
| η | 0.0000438 | Pa×s | 649.96 | Calculated Property |
| η | 0.0000321 | Pa×s | 684.11 | Calculated Property |
| η | 0.0000242 | Pa×s | 718.26 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, di(2,4,4-trimethylpentyl) ester.
Sources
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