- InChI
- InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)
- InChI Key
- ODVLMCWNGKLROU-UHFFFAOYSA-N
- Formula
- C9H8O4
- SMILES
- O=C(O)Cc1ccc2c(c1)OCO2
- Molecular Weight1
- 180.16
- CAS
- 2861-28-1
- Other Names
-
- 1,3-Benzodioxole-5-acetic acid
- Homopiperonylic acid
- benzo-1,3-dioxole-5-acetic acid
- 1,3-Benzodioxole-5-acetic acid (homopiperonylic acid)
- 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).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 35.49 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 122.90 ± 1.40 | kJ/mol | NIST |
| ΔvapH° | 86.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.042 | Crippen Calculated Property | |
| McVol | 122.230 | ml/mol | McGowan Calculated Property |
| Pc | 4178.49 | kPa | Joback Calculated Property |
| Tboil | 579.48 | K | Relay (1.0) Calculated Property |
| Tfus | 396.48 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, 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 |
|---|---|---|---|---|
| Cp,gas | [316.14; 364.89] | J/mol×K | [652.98; 889.37] | 
|
| Cp,gas | 316.14 | J/mol×K | 652.98 | Joback Calculated Property |
| Cp,gas | 325.93 | J/mol×K | 692.38 | Joback Calculated Property |
| Cp,gas | 334.95 | J/mol×K | 731.78 | Joback Calculated Property |
| Cp,gas | 343.28 | J/mol×K | 771.17 | Joback Calculated Property |
| Cp,gas | 351.00 | J/mol×K | 810.57 | Joback Calculated Property |
| Cp,gas | 358.17 | J/mol×K | 849.97 | Joback Calculated Property |
| Cp,gas | 364.89 | J/mol×K | 889.37 | Joback Calculated Property |
| η | [0.0004395; 0.0013747] | Pa×s | [478.57; 652.98] |
|
| η | 0.0013747 | Pa×s | 478.57 | Joback Calculated Property |
| η | 0.0010765 | Pa×s | 507.64 | Joback Calculated Property |
| η | 0.0008656 | Pa×s | 536.71 | Joback Calculated Property |
| η | 0.0007119 | Pa×s | 565.78 | Joback Calculated Property |
| η | 0.0005967 | Pa×s | 594.84 | Joback Calculated Property |
| η | 0.0005084 | Pa×s | 623.91 | Joback Calculated Property |
| η | 0.0004395 | Pa×s | 652.98 | Joback Calculated Property |
| ΔfusH | 24.94 | kJ/mol | 401.70 | NIST |
| ΔsubH | 120.10 ± 0.80 | kJ/mol | 355.00 | NIST |
Similar Compounds
Find more compounds similar to 3,4-Methylenedioxyphenylacetic acid.
Sources
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