- InChI
- InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
- InChI Key
- BMHMKWXYXFBWMI-UHFFFAOYSA-N
- Formula
- C9H8O3
- SMILES
- CC(=O)c1ccc2c(c1)OCO2
- Molecular Weight1
- 164.16
- CAS
- 3162-29-6
- Other Names
-
- 1-(1,3-benzodioxol-5-yl)ethan-1-one
- 3,4-Methylen-dioxy-acetophenon
- 3,4-Methylenedioxyacetophenone
- 3,4-Methylenedioxycetophenone
- 5-oxoethyl-1,3-benzodioxole
- Acetopiperone
- Ethanone, 1-(1,3-benzodioxol-5-yl)-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfusH° | 26.23 | kJ/mol | Experimental and Computational Thermochemistry of 1,3-Benzodioxole Derivatives |
| ΔsubH° | 104.40 ± 2.20 | kJ/mol | NIST |
| ΔvapH° | 72.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.57 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.618 | Crippen Calculated Property | |
| McVol | 116.360 | ml/mol | McGowan Calculated Property |
| Tboil | 536.58 | K | Relay (1.0) Calculated Property |
| Tfus | 333.98 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 26.23 | kJ/mol | 358.90 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 426.50 ± 1.50 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [154.19; 360.18] | 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 | -2.47800e+01 | |||
| Coefficient B | 8.04320e-01 | |||
| Coefficient C | -5.92020e-04 | |||
| Coefficient D | 1.72660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 154.19 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 193.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 227.11 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 256.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 280.88 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 301.95 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 319.87 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 335.18 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 348.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 360.18 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0022182; 0.0005458] | Pa×s | [367.90; 556.79] |
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 | -1.02442e+01 | |||
| Coefficient B | 1.52056e+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. | 367.90 | |||
| Temperature range, max. | 556.79 | |||
| η | 0.0022182 | Pa×s | 367.90 | Calculated Property |
| η | 0.0017747 | Pa×s | 388.89 | Calculated Property |
| η | 0.0014527 | Pa×s | 409.88 | Calculated Property |
| η | 0.0012125 | Pa×s | 430.86 | Calculated Property |
| η | 0.0010292 | Pa×s | 451.85 | Calculated Property |
| η | 0.0008864 | Pa×s | 472.84 | Calculated Property |
| η | 0.0007732 | Pa×s | 493.83 | Calculated Property |
| η | 0.0006819 | Pa×s | 514.82 | Calculated Property |
| η | 0.0006074 | Pa×s | 535.80 | Calculated Property |
| η | 0.0005458 | Pa×s | 556.79 | Calculated Property |
Similar Compounds
Find more compounds similar to 3',4'-(Methylenedioxy)acetophenone.
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
- Experimental and Computational Thermochemistry of 1,3-Benzodioxole Derivatives
- Joback Method
- McGowan Method
- NIST Webbook
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