- 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).
- 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).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -544.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.90 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 117.20 ± 1.80 | kJ/mol | NIST |
| ΔvapH° | 94.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.114 | Crippen Calculated Property | |
| McVol | 108.140 | ml/mol | McGowan Calculated Property |
| Tboil | 570.81 | K | Relay (1.0) Calculated Property |
| Tfus | 504.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 |
|---|---|---|---|---|
| ΔfusH | 30.50 | kJ/mol | 501.60 | NIST |
| ΔsubH | 113.60 ± 1.10 | kJ/mol | 370.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [145.67; 330.35] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.66300e+01 | |||
| Coefficient B | 7.88100e-01 | |||
| Coefficient C | -6.28920e-04 | |||
| Coefficient D | 1.97800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 145.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 182.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 213.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 239.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 261.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 280.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 295.48 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 308.61 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 320.02 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 330.35 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010333; 0.0005281] | Pa×s | [504.15; 610.07] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.07412e+01 | |||
| Coefficient B | 1.94915e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 504.15 | |||
| Temperature range, max. | 610.07 | |||
| η | 0.0010333 | Pa×s | 504.15 | Calculated Property |
| η | 0.0009461 | Pa×s | 515.92 | Calculated Property |
| η | 0.0008696 | Pa×s | 527.69 | Calculated Property |
| η | 0.0008023 | Pa×s | 539.46 | Calculated Property |
| η | 0.0007427 | Pa×s | 551.22 | Calculated Property |
| η | 0.0006898 | Pa×s | 562.99 | Calculated Property |
| η | 0.0006426 | Pa×s | 574.76 | Calculated Property |
| η | 0.0006003 | Pa×s | 586.53 | Calculated Property |
| η | 0.0005623 | Pa×s | 598.30 | Calculated Property |
| η | 0.0005281 | Pa×s | 610.07 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Benzodioxole-5-carboxylic acid.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Construction, calibration and testing of a micro-combustion calorimeter
- Joback Method
- McGowan Method
- NIST Webbook
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