- InChI
- InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3
- InChI Key
- XIYKRJLTYKUWAM-UHFFFAOYSA-N
- Formula
- C10H10O3
- SMILES
- CC(=O)Cc1ccc2c(c1)OCO2
- Molecular Weight1
- 178.18
- CAS
- 4676-39-5
- Other Names
-
- (3,4-(Methylenedioxy)phenyl)-2-propanone
- 2-Propanone, 1-(1,3-benzodioxol-5-yl)-
- Methyl piperonyl ketone
- 1-(Acetonyl)-3,4-methylenedioxybenzene
- 2-Propanone, (3,4-(methylenedioxy)phenyl)-
- 2-Propanone, 1-(3,4-(methylenedioxy)phenyl)-
- 3,4-Methylenedioxybenzyl methyl ketone
- 5-Acetonyl-1,3-benzodioxole
- 2-Propanone, 1-[1,3-benzodioxo-5-yl]-
- (1,3-Benzodioxolan-5-yl)acetone
- NSC 16688
- 1-(1,3-benzodioxol-5-yl)acetone
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -106.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -319.58 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.44 | kJ/mol | Joback Calculated Property |
| log10WS | -2.18 | Crippen Calculated Property | |
| logPoct/wat | 1.547 | Crippen Calculated Property | |
| McVol | 130.450 | ml/mol | McGowan Calculated Property |
| Pc | 3589.94 | kPa | Joback Calculated Property |
| Tboil | [557.00; 557.00] | K |
|
| Tboil | 557.00 ± 4.00 | K | NIST |
| Tboil | 557.00 ± 3.00 | K | NIST |
| Tc | 813.44 | K | Joback Calculated Property |
| Tfus | 379.17 | K | Joback Calculated Property |
| Vc | 0.493 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [315.82; 377.47] | J/mol×K | [584.02; 813.44] |
|
| Cp,gas | 315.82 | J/mol×K | 584.02 | Joback Calculated Property |
| Cp,gas | 328.09 | J/mol×K | 622.26 | Joback Calculated Property |
| Cp,gas | 339.48 | J/mol×K | 660.49 | Joback Calculated Property |
| Cp,gas | 350.06 | J/mol×K | 698.73 | Joback Calculated Property |
| Cp,gas | 359.87 | J/mol×K | 736.97 | Joback Calculated Property |
| Cp,gas | 368.99 | J/mol×K | 775.21 | Joback Calculated Property |
| Cp,gas | 377.47 | J/mol×K | 813.44 | Joback Calculated Property |
| η | [0.0005023; 0.0022370] | Pa×s | [379.17; 584.02] |
|
| η | 0.0022370 | Pa×s | 379.17 | Joback Calculated Property |
| η | 0.0015736 | Pa×s | 413.31 | Joback Calculated Property |
| η | 0.0011680 | Pa×s | 447.45 | Joback Calculated Property |
| η | 0.0009043 | Pa×s | 481.60 | Joback Calculated Property |
| η | 0.0007243 | Pa×s | 515.74 | Joback Calculated Property |
| η | 0.0005964 | Pa×s | 549.88 | Joback Calculated Property |
| η | 0.0005023 | Pa×s | 584.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Methylenedioxyphenyl acetone.
Sources
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