- InChI
- InChI=1S/C9H16O5/c1-6(2)9(12,8(11)14-4)5-7(10)13-3/h6,12H,5H2,1-4H3
- InChI Key
- OQIDMHZJNDYZLB-UHFFFAOYSA-N
- Formula
- C9H16O5
- SMILES
- COC(=O)CC(O)(C(=O)OC)C(C)C
- Molecular Weight1
- 204.22
- CAS
- 43064-52-4
- Other Names
-
- 2-Hydroxy-2-isopropyl-succinic acid dimethyl ester
- dimethyl 2-hydroxy-2-(isopropyl)succinate
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -996.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.10 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 0.110 | Crippen Calculated Property | |
| McVol | 158.420 | ml/mol | McGowan Calculated Property |
| Inp | [1247.00; 1247.00] |
|
|
| Inp | 1247.00 | NIST | |
| Inp | 1247.00 | NIST | |
| Tboil | 498.30 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [239.81; 520.54] | 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 | 2.46610e+01 | |||
| Coefficient B | 9.14980e-01 | |||
| Coefficient C | -4.82000e-04 | |||
| Coefficient D | 6.29000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 239.81 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 290.82 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 336.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 376.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 412.14 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 442.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 468.57 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 490.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 507.31 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 520.54 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0134299; 0.0000868] | Pa×s | [324.09; 554.18] |
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 | -1.64528e+01 | |||
| Coefficient B | 3.93527e+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. | 324.09 | |||
| Temperature range, max. | 554.18 | |||
| η | 0.0134299 | Pa×s | 324.09 | Calculated Property |
| η | 0.0055270 | Pa×s | 349.66 | Calculated Property |
| η | 0.0025672 | Pa×s | 375.22 | Calculated Property |
| η | 0.0013149 | Pa×s | 400.79 | Calculated Property |
| η | 0.0007298 | Pa×s | 426.35 | Calculated Property |
| η | 0.0004329 | Pa×s | 451.92 | Calculated Property |
| η | 0.0002716 | Pa×s | 477.49 | Calculated Property |
| η | 0.0001787 | Pa×s | 503.05 | Calculated Property |
| η | 0.0001224 | Pa×s | 528.62 | Calculated Property |
| η | 0.0000868 | Pa×s | 554.18 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanedioic acid, 2-hydroxy-2-(1-methylethyl), dimethyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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