- InChI
- InChI=1S/C13H18O4/c1-9-7-13(16-4)11(8-12(9)15-3)5-6-17-10(2)14/h7-8H,5-6H2,1-4H3
- InChI Key
- RCHOIQHRDYFARH-UHFFFAOYSA-N
- Formula
- C13H18O4
- SMILES
- COc1cc(CCOC(C)=O)c(OC)cc1C
- Molecular Weight1
- 238.28
- 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).
- 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 | -664.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.83 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.118 | Crippen Calculated Property | |
| McVol | 189.450 | ml/mol | McGowan Calculated Property |
| Inp | [1740.00; 1740.00] |
|
|
| Inp | 1740.00 | NIST | |
| Inp | 1740.00 | NIST | |
| Tboil | 586.11 | K | Relay (1.0) Calculated Property |
| Tfus | 325.10 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [278.80; 607.47] | 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 | 7.64720e+01 | |||
| Coefficient B | 8.00280e-01 | |||
| Coefficient C | -1.96880e-04 | |||
| Coefficient D | -7.24000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 278.80 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 331.75 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 381.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 426.69 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 468.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 505.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 538.31 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 566.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 589.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 607.47 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0007429; 0.0001210] | Pa×s | [387.04; 589.11] |
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 | -1.24965e+01 | |||
| Coefficient B | 2.04806e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 387.04 | |||
| Temperature range, max. | 589.11 | |||
| η | 0.0007429 | Pa×s | 387.04 | Calculated Property |
| η | 0.0005558 | Pa×s | 409.49 | Calculated Property |
| η | 0.0004286 | Pa×s | 431.94 | Calculated Property |
| η | 0.0003391 | Pa×s | 454.40 | Calculated Property |
| η | 0.0002742 | Pa×s | 476.85 | Calculated Property |
| η | 0.0002261 | Pa×s | 499.30 | Calculated Property |
| η | 0.0001895 | Pa×s | 521.75 | Calculated Property |
| η | 0.0001612 | Pa×s | 544.20 | Calculated Property |
| η | 0.0001388 | Pa×s | 566.65 | Calculated Property |
| η | 0.0001210 | Pa×s | 589.11 | Calculated Property |
Similar Compounds
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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