- InChI
- InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+
- InChI Key
- QFQYZMGOKIROEC-DUXPYHPUSA-N
- Formula
- C10H8O4
- SMILES
- O=C(O)C=Cc1ccc2c(c1)OCO2
- Molecular Weight1
- 192.17
- CAS
- 2373-80-0
- Other Names
-
- 2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-
- 3,4-Methylenedioxybenzene-3-acrylic acid
- 3-(1,3-Benzodioxol-5-yl)-2-propenoic acid
- 3-(3,4-Methylenedioxyphenyl)propenoic acid
- Acetic acid, piperonylidene-
- Cinnamic acid, 3,4-(methylenebis(oxy))-
- Cinnamic acid, 3,4-(methylenedioxy)-
- trans-3,4-(methylenedioxy)cinnamic acid
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°solid : Solid phase 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).
- 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 |
|---|---|---|---|
| ΔcH°solid | [-4472.30; -4471.90] | kJ/mol |
|
| ΔcH°solid | -4472.30 | kJ/mol | NIST |
| ΔcH°solid | -4471.90 | kJ/mol | NIST |
| ΔfH°solid | -605.80 | kJ/mol | NIST |
| ΔfusH° | 38.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.13 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.19 | Aq. Solubility Prediction | |
| logPoct/wat | 1.513 | Crippen Calculated Property | |
| McVol | 132.020 | ml/mol | McGowan Calculated Property |
| Tboil | 604.70 | K | Relay (1.0) Calculated Property |
| Tfus | 429.86 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [174.10; 402.95] | 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 | -4.26300e+01 | |||
| Coefficient B | 9.98100e-01 | |||
| Coefficient C | -8.21520e-04 | |||
| Coefficient D | 2.69000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 174.10 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 219.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 258.04 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 290.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 317.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 340.00 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 359.00 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 375.26 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 389.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 402.95 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012074; 0.0004089] | Pa×s | [484.76; 644.90] |
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 | -1.10796e+01 | |||
| Coefficient B | 2.11371e+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. | 484.76 | |||
| Temperature range, max. | 644.90 | |||
| η | 0.0012074 | Pa×s | 484.76 | Calculated Property |
| η | 0.0010347 | Pa×s | 502.55 | Calculated Property |
| η | 0.0008961 | Pa×s | 520.35 | Calculated Property |
| η | 0.0007835 | Pa×s | 538.14 | Calculated Property |
| η | 0.0006909 | Pa×s | 555.93 | Calculated Property |
| η | 0.0006141 | Pa×s | 573.72 | Calculated Property |
| η | 0.0005496 | Pa×s | 591.52 | Calculated Property |
| η | 0.0004952 | Pa×s | 609.31 | Calculated Property |
| η | 0.0004488 | Pa×s | 627.10 | Calculated Property |
| η | 0.0004089 | Pa×s | 644.90 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Methylenedioxycinnamic acid.
Sources
- 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
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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