- InChI
- InChI=1S/C10H18O4/c1-7(6-9(11)13-3)5-8(2)10(12)14-4/h7-8H,5-6H2,1-4H3
- InChI Key
- MMDQWVHEMWGZQW-UHFFFAOYSA-N
- Formula
- C10H18O4
- SMILES
- COC(=O)CC(C)CC(C)C(=O)OC
- Molecular Weight1
- 202.25
- CAS
- 85547-49-5
- Other Names
-
- 2,4-Dimethyl-hexanedioic acid dimethyl ester
- ω : Acentric Factor.
- 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).
- 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 | 0.5879 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -870.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.67 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.385 | Crippen Calculated Property | |
| McVol | 166.640 | ml/mol | McGowan Calculated Property |
| Pc | 2159.31 | kPa | Joback Calculated Property |
| Inp | [1272.00; 1272.00] |
|
|
| Inp | 1272.00 | NIST | |
| Inp | 1272.00 | NIST | |
| Tboil | 476.82 | K | Relay (1.0) Calculated Property |
| Tc | 672.44 | K | Relay (1.0) Calculated Property |
| Tfus | 235.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.604 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [249.67; 552.53] | 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 | 4.12520e+01 | |||
| Coefficient B | 8.56080e-01 | |||
| Coefficient C | -3.37400e-04 | |||
| Coefficient D | -7.40000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 249.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 301.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 348.94 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 391.80 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 430.11 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 463.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 492.97 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 517.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 537.34 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 552.53 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0107870; 0.0001885] | Pa×s | [257.12; 507.99] |
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 | -1.27245e+01 | |||
| Coefficient B | 2.10712e+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. | 257.12 | |||
| Temperature range, max. | 507.99 | |||
| η | 0.0107870 | Pa×s | 257.12 | Calculated Property |
| η | 0.0048395 | Pa×s | 284.99 | Calculated Property |
| η | 0.0025045 | Pa×s | 312.87 | Calculated Property |
| η | 0.0014436 | Pa×s | 340.74 | Calculated Property |
| η | 0.0009044 | Pa×s | 368.62 | Calculated Property |
| η | 0.0006051 | Pa×s | 396.49 | Calculated Property |
| η | 0.0004268 | Pa×s | 424.36 | Calculated Property |
| η | 0.0003143 | Pa×s | 452.24 | Calculated Property |
| η | 0.0002398 | Pa×s | 480.11 | Calculated Property |
| η | 0.0001885 | Pa×s | 507.99 | Calculated Property |
Similar Compounds
Find more compounds similar to (2R,4S)-2,4-Dimethyladipic acid dimethyl ester.
Sources
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