- InChI
- InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
- InChI Key
- SATCULPHIDQDRE-UHFFFAOYSA-N
- Formula
- C8H6O3
- SMILES
- O=Cc1ccc2c(c1)OCO2
- Molecular Weight1
- 150.13
- CAS
- 120-57-0
- Other Names
-
- 1,3-Benzodioxole-5-carboxaldehyde
- 3,4-(Methylenedioxy)benzaldehyde
- 3,4-Bis(methylenedioxy)benzaldehyde
- 3,4-Dihydroxybenzaldehyde methylene ketal
- 3,4-Dimethylenedioxybenzaldehyde
- 3,4-Methylene-dihydroxybenzaldehyde
- 5-Formyl-1,3-benzodioxole
- Benzaldehyde, 3,4-(methylenedioxy)-
- Dioxymethylene-protocatechuic aldehyde
- Geliotropin
- Heliotropin
- Heliotropine
- Heliotropine (Piperonal)
- NSC 26826
- Piperanal
- Piperonaldehyde
- Piperonylaldehyde
- Protocatechuic aldehyde methylene ether
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔcH°solid | -3645.00 | kJ/mol | NIST |
| ΔfG° | -93.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -251.30 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -363.00 | kJ/mol | NIST |
| ΔfusH° | 25.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.96 | kJ/mol | Joback Calculated Property |
| log10WS | [-1.63; -1.63] |
|
|
| log10WS | -1.63 | Aq. Sol... | |
| log10WS | -1.63 | Estimat... | |
| logPoct/wat | 1.228 | Crippen Calculated Property | |
| McVol | 102.270 | ml/mol | McGowan Calculated Property |
| Pc | 4652.99 | kPa | Joback Calculated Property |
| Inp | [1285.10; 1370.00] |
|
|
| Inp | 1292.20 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | 1305.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1285.10 | NIST | |
| Inp | 1285.40 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1330.00 | NIST | |
| Inp | 1322.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | Outlier 1370.00 | NIST | |
| Inp | 1305.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1322.00 | NIST | |
| I | [2171.00; 2244.00] |
|
|
| I | 2211.00 | NIST | |
| I | 2213.70 | NIST | |
| I | 2244.00 | NIST | |
| I | 2183.00 | NIST | |
| I | 2225.00 | NIST | |
| I | 2171.00 | NIST | |
| I | 2211.00 | NIST | |
| I | 2225.00 | NIST | |
| Tboil | [536.00; 536.20] | K |
|
| Tboil | 536.20 | K | NIST |
| Tboil | 536.00 ± 1.00 | K | NIST |
| Tc | 765.82 | K | Joback Calculated Property |
| Tfus | [309.65; 310.25] | K |
|
| Tfus | 309.65 | K | Aq. Sol... |
| Tfus | 310.25 ± 1.00 | K | NIST |
| Vc | 0.393 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [228.91; 278.44] | J/mol×K | [533.05; 765.82] |
|
| Cp,gas | 228.91 | J/mol×K | 533.05 | Joback Calculated Property |
| Cp,gas | 238.94 | J/mol×K | 571.85 | Joback Calculated Property |
| Cp,gas | 248.18 | J/mol×K | 610.64 | Joback Calculated Property |
| Cp,gas | 256.69 | J/mol×K | 649.44 | Joback Calculated Property |
| Cp,gas | 264.53 | J/mol×K | 688.23 | Joback Calculated Property |
| Cp,gas | 271.76 | J/mol×K | 727.03 | Joback Calculated Property |
| Cp,gas | 278.44 | J/mol×K | 765.82 | Joback Calculated Property |
| η | [0.0006100; 0.0023805] | Pa×s | [348.70; 533.05] |
|
| η | 0.0023805 | Pa×s | 348.70 | Joback Calculated Property |
| η | 0.0017306 | Pa×s | 379.42 | Joback Calculated Property |
| η | 0.0013198 | Pa×s | 410.15 | Joback Calculated Property |
| η | 0.0010452 | Pa×s | 440.88 | Joback Calculated Property |
| η | 0.0008533 | Pa×s | 471.60 | Joback Calculated Property |
| η | 0.0007141 | Pa×s | 502.32 | Joback Calculated Property |
| η | 0.0006100 | Pa×s | 533.05 | Joback Calculated Property |
| ΔsubH | 90.80 | kJ/mol | 323.00 | NIST |
| ΔvapH | [60.60; 65.70] | kJ/mol | [331.50; 448.00] |
|
| ΔvapH | 65.70 | kJ/mol | 331.50 | NIST |
| ΔvapH | 60.60 | kJ/mol | 448.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 413.20 | K | 2.00 | NIST |
Similar Compounds
Find more compounds similar to Piperonal.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.