- InChI
- InChI=1S/C18H28O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h11,13-14H,4-10,12H2,1-3H3
- InChI Key
- WPGKEQMMTRTWDF-UHFFFAOYSA-N
- Formula
- C18H28O3
- SMILES
- CCCCCCCC(=O)CCc1ccc(OC)c(OC)c1
- Molecular Weight1
- 292.41
- CAS
- 39728-61-5
- 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).
- Tc : Critical 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 | -543.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.94 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.566 | Crippen Calculated Property | |
| McVol | 254.030 | ml/mol | McGowan Calculated Property |
| Inp | [2267.90; 2267.90] |
|
|
| Inp | 2267.90 | NIST | |
| Inp | 2267.90 | NIST | |
| Tboil | 623.52 | K | Relay (1.0) Calculated Property |
| Tc | 822.92 | K | Relay (1.0) Calculated Property |
| Tfus | 333.37 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [366.91; 849.38] | 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 | 3.95780e+01 | |||
| Coefficient B | 1.36156e+00 | |||
| Coefficient C | -6.11820e-04 | |||
| Coefficient D | 6.00600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 366.91 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 447.35 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 520.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 586.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 646.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 699.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 746.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 786.47 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 820.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 849.38 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0007241; 0.0001142] | Pa×s | [438.47; 658.10] |
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 | -1.27648e+01 | |||
| Coefficient B | 2.42659e+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. | 438.47 | |||
| Temperature range, max. | 658.10 | |||
| η | 0.0007241 | Pa×s | 438.47 | Calculated Property |
| η | 0.0005409 | Pa×s | 462.87 | Calculated Property |
| η | 0.0004160 | Pa×s | 487.28 | Calculated Property |
| η | 0.0003280 | Pa×s | 511.68 | Calculated Property |
| η | 0.0002643 | Pa×s | 536.08 | Calculated Property |
| η | 0.0002171 | Pa×s | 560.49 | Calculated Property |
| η | 0.0001812 | Pa×s | 584.89 | Calculated Property |
| η | 0.0001534 | Pa×s | 609.29 | Calculated Property |
| η | 0.0001316 | Pa×s | 633.70 | Calculated Property |
| η | 0.0001142 | Pa×s | 658.10 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-(3,4-Dimethoxyphenyl)decan-3-one.
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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