- InChI
- InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
- InChI Key
- VDVJGIYXDVPQLP-UHFFFAOYSA-N
- Formula
- C8H6O4
- SMILES
- O=C(O)c1ccc2c(c1)OCO2
- Molecular Weight1
- 166.13
- CAS
- 94-53-1
- Other Names
-
- 1,3-Benzodioxole-5-carboxylic acid (piperonylic acid)
- 3,4-methylenedioxybenzoic acid
- Heliotropic acid
- Protocatechuic acid methylene ether
- benzoic acid, 3,4-(methylenedioxy)-
- piperonylic acid
- protocatechuic acid methylen ether
- 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).
- ΔsubH : Enthalpy of sublimation at a given temperature (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° | -259.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -430.53 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.45 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 117.20 ± 1.80 | kJ/mol | NIST |
| ΔvapH° | 69.67 | kJ/mol | Joback Calculated Property |
| log10WS | -1.74 | Crippen Calculated Property | |
| logPoct/wat | 1.114 | Crippen Calculated Property | |
| McVol | 108.140 | ml/mol | McGowan Calculated Property |
| Pc | 5213.15 | kPa | Joback Calculated Property |
| Tboil | 630.44 | K | Joback Calculated Property |
| Tc | 849.52 | K | Joback Calculated Property |
| Tfus | 417.45 | K | Joback Calculated Property |
| Vc | 0.401 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [267.00; 307.50] | J/mol×K | [630.44; 849.52] | 
|
| Cp,gas | 267.00 | J/mol×K | 630.44 | Joback Calculated Property |
| Cp,gas | 275.10 | J/mol×K | 666.95 | Joback Calculated Property |
| Cp,gas | 282.59 | J/mol×K | 703.47 | Joback Calculated Property |
| Cp,gas | 289.53 | J/mol×K | 739.98 | Joback Calculated Property |
| Cp,gas | 295.96 | J/mol×K | 776.49 | Joback Calculated Property |
| Cp,gas | 301.93 | J/mol×K | 813.01 | Joback Calculated Property |
| Cp,gas | 307.50 | J/mol×K | 849.52 | Joback Calculated Property |
| η | [0.0001878; 0.0023959] | Pa×s | [417.45; 630.44] |
|
| η | 0.0023959 | Pa×s | 417.45 | Joback Calculated Property |
| η | 0.0013273 | Pa×s | 452.95 | Joback Calculated Property |
| η | 0.0008012 | Pa×s | 488.45 | Joback Calculated Property |
| η | 0.0005179 | Pa×s | 523.95 | Joback Calculated Property |
| η | 0.0003538 | Pa×s | 559.44 | Joback Calculated Property |
| η | 0.0002529 | Pa×s | 594.94 | Joback Calculated Property |
| η | 0.0001878 | Pa×s | 630.44 | Joback Calculated Property |
| ΔfusH | 30.50 | kJ/mol | 501.60 | NIST |
| ΔsubH | 113.60 ± 1.10 | kJ/mol | 370.00 | NIST |
Similar Compounds
Find more compounds similar to 1,3-Benzodioxole-5-carboxylic acid.
Sources
- Crippen Method
- Crippen Method
- Construction, calibration and testing of a micro-combustion calorimeter
- Joback Method
- McGowan Method
- NIST Webbook
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