- InChI
- InChI=1S/C18H34O5/c1-6-9-12-22-16(19)18(7-2,8-3)17(20)23-14-11-15(4)10-13-21-5/h15H,6-14H2,1-5H3
- InChI Key
- RRYXUNUEKODAGR-UHFFFAOYSA-N
- Formula
- C18H34O5
- SMILES
-
CCCCOC(=O)C(CC)(CC)C(=O)OCCC(C
)CCOC - Molecular Weight1
- 330.46
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1137.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.61 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.742 | Crippen Calculated Property | |
| McVol | 285.230 | ml/mol | McGowan Calculated Property |
| Inp | [1935.00; 1935.00] |
|
|
| Inp | 1935.00 | NIST | |
| Inp | 1935.00 | NIST | |
| Tboil | 590.28 | K | Relay (1.0) Calculated Property |
| Tfus | 237.02 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [433.63; 984.69] | 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 | 3.66890e+01 | |||
| Coefficient B | 1.67280e+00 | |||
| Coefficient C | -8.30200e-04 | |||
| Coefficient D | 1.05400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 433.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 529.25 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 615.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 692.69 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 761.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 821.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 873.37 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 917.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 954.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 984.69 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016960; 0.0000612] | Pa×s | [386.93; 648.75] |
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 | -1.46115e+01 | |||
| Coefficient B | 3.18521e+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. | 386.93 | |||
| Temperature range, max. | 648.75 | |||
| η | 0.0016960 | Pa×s | 386.93 | Calculated Property |
| η | 0.0009537 | Pa×s | 416.02 | Calculated Property |
| η | 0.0005782 | Pa×s | 445.11 | Calculated Property |
| η | 0.0003728 | Pa×s | 474.20 | Calculated Property |
| η | 0.0002528 | Pa×s | 503.29 | Calculated Property |
| η | 0.0001789 | Pa×s | 532.39 | Calculated Property |
| η | 0.0001312 | Pa×s | 561.48 | Calculated Property |
| η | 0.0000992 | Pa×s | 590.57 | Calculated Property |
| η | 0.0000770 | Pa×s | 619.66 | Calculated Property |
| η | 0.0000612 | Pa×s | 648.75 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, butyl 5-methoxy-3-methylpentyl 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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