- 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).
- 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).
- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -114.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -298.94 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.23 | kJ/mol | Experim... |
| ΔsubH° | 104.40 ± 2.20 | kJ/mol | NIST |
| ΔvapH° | 55.22 | kJ/mol | Joback Calculated Property |
| log10WS | -2.34 | Crippen 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 | 561.14 | K | Joback Calculated Property |
| Tc | 795.13 | K | Joback Calculated Property |
| Tfus | 367.90 | K | Joback Calculated Property |
| Vc | 0.438 | m3/kmol | Joback 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
- Crippen Method
- Crippen Method
- Experimental and Computational Thermochemistry of 1,3-Benzodioxole Derivatives
- 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. Take the time to validate and double check the source of the data.