- 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)-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- 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).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5384 | Relay (1.0) Calculated Property | |
| ΔfG° | -114.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -363.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.23 | kJ/mol | Experimental and Computational Thermochemistry of 1,3-Benzodioxole Derivatives |
| ΔsubH° | 104.40 ± 2.20 | kJ/mol | NIST |
| ΔvapH° | 71.53 | 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 |
| Pc | 4041.50 | kPa | Joback Calculated Property |
| Tboil | 536.58 | K | Relay (1.0) Calculated Property |
| Tc | 791.34 | K | Relay (1.0) Calculated Property |
| Tfus | 341.89 | K | Relay (1.0) Calculated Property |
| Vc | 0.458 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [270.65; 327.26] | J/mol×K | [561.14; 795.13] | 
|
| Cp,gas | 270.65 | J/mol×K | 561.14 | Joback Calculated Property |
| Cp,gas | 282.02 | J/mol×K | 600.14 | Joback Calculated Property |
| Cp,gas | 292.53 | J/mol×K | 639.14 | Joback Calculated Property |
| Cp,gas | 302.25 | J/mol×K | 678.14 | Joback Calculated Property |
| Cp,gas | 311.24 | J/mol×K | 717.14 | Joback Calculated Property |
| Cp,gas | 319.56 | J/mol×K | 756.14 | Joback Calculated Property |
| Cp,gas | 327.26 | J/mol×K | 795.13 | Joback Calculated Property |
| η | [0.0005344; 0.0022182] | Pa×s | [367.90; 561.14] |
|
| η | 0.0022182 | Pa×s | 367.90 | Joback Calculated Property |
| η | 0.0015904 | Pa×s | 400.11 | Joback Calculated Property |
| η | 0.0011982 | Pa×s | 432.31 | Joback Calculated Property |
| η | 0.0009389 | Pa×s | 464.52 | Joback Calculated Property |
| η | 0.0007594 | Pa×s | 496.73 | Joback Calculated Property |
| η | 0.0006303 | Pa×s | 528.93 | Joback Calculated Property |
| η | 0.0005344 | Pa×s | 561.14 | Joback Calculated Property |
| 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 |
Similar Compounds
Find more compounds similar to 3',4'-(Methylenedioxy)acetophenone.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Experimental and Computational Thermochemistry of 1,3-Benzodioxole Derivatives
- Joback Method
- McGowan Method
- NIST Webbook
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