- InChI
- InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
- InChI Key
- MWOOGOJBHIARFG-UHFFFAOYSA-N
- Formula
- C8H8O3
- SMILES
- COc1cc(C=O)ccc1O
- Molecular Weight1
- 152.15
- CAS
- 121-33-5
- Other Names
-
- 2-Methoxy-4-formylphenol
- 3-Methoxy-4-hydroxybenzaldehyde (vanillin)
- 3-methoxy-4-hydroxybenzaldehyde
- 4-Formyl-2-methoxyphenol
- 4-Hydroxy-5-methoxybenzaldehyde
- 4-Hydroxy-m-anisaldehyde
- 4-hydroxy-3-methoxybenzaldehyde
- 4-hydroxy-3-methoxybenzaldehyde (vanillin)
- Lioxin
- Methylprotcatechuic aldehyde
- Methylprotocatechuic aldehyde
- NSC 15351
- Protocatechualdehyde, methyl-
- Vanilin
- Vanilla
- Vanillic aldehyde
- Zimco
- benzaldehyde, 4-hydroxy-3-methoxy-
- m-Anisaldehyde, 4-hydroxy-
- m-Methoxy-p-hydroxybenzaldehyde
- p-Vanillin
- p-hydroxy-m-methoxybenzaldehyde
- vanillaldehyde
- vanillin (3-methoxy-4-hydroxy- benzaldehyde)
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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 a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | -3828.00 | kJ/mol | NIST |
| ΔfH°gas | -375.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.96 | kJ/mol | Influence of the aromatic ring substituents on phase equilibria of vanillins in binary systems with CO2 |
| ΔvapH° | 66.90 | kJ/mol | NIST |
| IE | 8.62 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.15 | Aq. Solubility Prediction | |
| logPoct/wat | 1.213 | Crippen Calculated Property | |
| McVol | 113.130 | ml/mol | McGowan Calculated Property |
| Inp | [240.45; 1447.00] |
|
|
| Inp | 1348.80 | NIST | |
| Inp | 1353.19 | NIST | |
| Inp | 1357.77 | NIST | |
| Inp | 1362.62 | NIST | |
| Inp | 1367.56 | NIST | |
| Inp | 1372.86 | NIST | |
| Inp | 1378.46 | NIST | |
| Inp | 1384.33 | NIST | |
| Inp | 1347.90 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1350.00 | NIST | |
| Inp | 1447.00 | NIST | |
| Inp | 1415.00 | NIST | |
| Inp | 1409.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1419.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1402.00 | NIST | |
| Inp | 1406.00 | NIST | |
| Inp | 1403.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1435.00 | NIST | |
| Inp | 1398.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1418.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1399.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1406.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1401.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1365.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1350.00 | NIST | |
| Inp | 1365.00 | NIST | |
| Inp | 1379.00 | NIST | |
| Inp | 1407.30 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1407.30 | NIST | |
| Inp | 1411.00 | NIST | |
| Inp | 1406.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1408.10 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1393.00 | NIST | |
| Inp | 1402.00 | NIST | |
| Inp | 1408.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1402.00 | NIST | |
| Inp | 1402.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1406.00 | NIST | |
| Inp | 1403.00 | NIST | |
| Inp | 1447.00 | NIST | |
| Inp | 1405.00 | NIST | |
| Inp | 1405.00 | NIST | |
| Inp | 1412.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1405.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1447.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1405.00 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | 1350.00 | NIST | |
| Inp | 1350.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1407.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1439.00 | NIST | |
| Inp | 1402.90 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1443.00 | NIST | |
| Inp | 1443.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1350.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1420.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1406.00 | NIST | |
| Inp | 1425.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1412.00 | NIST | |
| Inp | 1412.00 | NIST | |
| Inp | 1412.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1403.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1412.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1406.00 | NIST | |
| Inp | 1415.00 | NIST | |
| Inp | 1416.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1399.00 | NIST | |
| Inp | 1367.00 | NIST | |
| Inp | 1352.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1412.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1405.00 | NIST | |
| Inp | 1408.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1348.00 | NIST | |
| Inp | 1348.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1366.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1412.00 | NIST | |
| Inp | 1408.00 | NIST | |
| Inp | 1406.00 | NIST | |
| Inp | 1403.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1447.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1445.00 | NIST | |
| Inp | Outlier 240.45 | NIST | |
| Inp | 1447.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1402.90 | NIST | |
| Inp | 1443.00 | NIST | |
| Inp | 1412.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1348.80 | NIST | |
| Inp | 1372.86 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1403.00 | NIST | |
| I | [2518.00; 2613.00] |
|
|
| I | 2566.00 | NIST | |
| I | 2585.00 | NIST | |
| I | 2571.00 | NIST | |
| I | 2579.00 | NIST | |
| I | 2560.00 | NIST | |
| I | 2564.00 | NIST | |
| I | 2600.00 | NIST | |
| I | 2560.00 | NIST | |
| I | 2563.00 | NIST | |
| I | 2546.00 | NIST | |
| I | 2584.00 | NIST | |
| I | 2594.00 | NIST | |
| I | 2567.00 | NIST | |
| I | 2608.00 | NIST | |
| I | 2564.00 | NIST | |
| I | 2589.00 | NIST | |
| I | 2551.00 | NIST | |
| I | 2530.00 | NIST | |
| I | 2577.00 | NIST | |
| I | 2563.00 | NIST | |
| I | 2540.00 | NIST | |
| I | 2551.00 | NIST | |
| I | 2545.00 | NIST | |
| I | 2578.00 | NIST | |
| I | 2531.00 | NIST | |
| I | 2538.00 | NIST | |
| I | 2585.00 | NIST | |
| I | Outlier 2524.00 | NIST | |
| I | 2603.00 | NIST | |
| I | 2567.00 | NIST | |
| I | 2605.00 | NIST | |
| I | 2580.00 | NIST | |
| I | 2605.00 | NIST | |
| I | 2550.00 | NIST | |
| I | 2545.00 | NIST | |
| I | 2573.00 | NIST | |
| I | 2581.00 | NIST | |
| I | 2581.00 | NIST | |
| I | 2581.00 | NIST | |
| I | Outlier 2520.00 | NIST | |
| I | 2573.00 | NIST | |
| I | 2567.00 | NIST | |
| I | 2569.00 | NIST | |
| I | 2569.00 | NIST | |
| I | 2587.00 | NIST | |
| I | 2569.00 | NIST | |
| I | 2568.00 | NIST | |
| I | 2581.00 | NIST | |
| I | 2538.00 | NIST | |
| I | 2564.00 | NIST | |
| I | 2560.00 | NIST | |
| I | 2565.00 | NIST | |
| I | 2597.00 | NIST | |
| I | 2561.00 | NIST | |
| I | 2569.00 | NIST | |
| I | 2576.00 | NIST | |
| I | 2541.00 | NIST | |
| I | 2585.00 | NIST | |
| I | 2588.00 | NIST | |
| I | 2584.00 | NIST | |
| I | 2592.00 | NIST | |
| I | 2595.00 | NIST | |
| I | 2589.00 | NIST | |
| I | 2561.00 | NIST | |
| I | 2612.00 | NIST | |
| I | 2555.00 | NIST | |
| I | 2555.00 | NIST | |
| I | 2578.00 | NIST | |
| I | 2585.00 | NIST | |
| I | 2602.00 | NIST | |
| I | 2581.00 | NIST | |
| I | 2581.00 | NIST | |
| I | 2553.00 | NIST | |
| I | 2585.00 | NIST | |
| I | 2569.00 | NIST | |
| I | 2559.00 | NIST | |
| I | 2548.00 | NIST | |
| I | 2548.00 | NIST | |
| I | 2610.00 | NIST | |
| I | 2605.00 | NIST | |
| I | 2588.00 | NIST | |
| I | 2588.00 | NIST | |
| I | 2591.00 | NIST | |
| I | 2600.00 | NIST | |
| I | 2591.00 | NIST | |
| I | 2591.00 | NIST | |
| I | 2594.00 | NIST | |
| I | 2555.00 | NIST | |
| I | 2543.00 | NIST | |
| I | 2555.00 | NIST | |
| I | 2575.00 | NIST | |
| I | 2555.00 | NIST | |
| I | 2567.00 | NIST | |
| I | 2592.00 | NIST | |
| I | Outlier 2518.00 | NIST | |
| I | 2567.00 | NIST | |
| I | 2569.00 | NIST | |
| I | 2601.00 | NIST | |
| I | 2592.00 | NIST | |
| I | 2553.00 | NIST | |
| I | 2568.00 | NIST | |
| I | 2555.00 | NIST | |
| I | 2555.00 | NIST | |
| I | 2532.00 | NIST | |
| I | 2532.00 | NIST | |
| I | 2569.00 | NIST | |
| I | 2570.00 | NIST | |
| I | 2567.00 | NIST | |
| I | 2567.00 | NIST | |
| I | 2569.00 | NIST | |
| I | 2540.00 | NIST | |
| I | 2554.00 | NIST | |
| I | 2545.00 | NIST | |
| I | 2567.00 | NIST | |
| I | 2561.00 | NIST | |
| I | 2560.00 | NIST | |
| I | 2551.00 | NIST | |
| I | Outlier 2523.00 | NIST | |
| I | 2555.00 | NIST | |
| I | 2596.00 | NIST | |
| I | 2550.00 | NIST | |
| I | 2577.00 | NIST | |
| I | Outlier 2613.00 | NIST | |
| I | 2560.00 | NIST | |
| I | 2570.00 | NIST | |
| I | 2556.00 | NIST | |
| I | 2555.00 | NIST | |
| I | 2567.00 | NIST | |
| I | 2601.00 | NIST | |
| I | 2545.00 | NIST | |
| I | Outlier 2523.00 | NIST | |
| I | Outlier 2613.00 | NIST | |
| Tboil | 541.71 | K | Relay (1.0) Calculated Property |
| Tfus | [354.30; 355.95] | K |
|
| Tfus | 355.70 | K | Volatility and thermodynamic stability of vanillin |
| Tfus | 354.90 | K | Aq. Solubility Prediction |
| Tfus | 355.95 ± 1.50 | K | NIST |
| Tfus | 355.40 ± 0.80 | K | NIST |
| Tfus | 354.90 ± 1.00 | K | NIST |
| Tfus | 355.10 ± 0.80 | K | NIST |
| Tfus | 354.30 ± 0.80 | K | NIST |
| Tfus | 355.10 ± 0.80 | K | NIST |
| Tfus | 355.10 ± 0.80 | K | NIST |
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 |
|---|---|---|---|---|
| Cp,gas | [259.74; 309.32] | J/mol×K | [565.80; 793.56] |
|
| Cp,gas | 259.74 | J/mol×K | 565.80 | Joback Calculated Property |
| Cp,gas | 269.43 | J/mol×K | 603.76 | Joback Calculated Property |
| Cp,gas | 278.48 | J/mol×K | 641.72 | Joback Calculated Property |
| Cp,gas | 286.94 | J/mol×K | 679.68 | Joback Calculated Property |
| Cp,gas | 294.87 | J/mol×K | 717.64 | Joback Calculated Property |
| Cp,gas | 302.31 | J/mol×K | 755.60 | Joback Calculated Property |
| Cp,gas | 309.32 | J/mol×K | 793.56 | Joback Calculated Property |
| η | [0.0000536; 0.0010401] | Pa×s | [394.81; 565.80] |
|
| η | 0.0010401 | Pa×s | 394.81 | Joback Calculated Property |
| η | 0.0005373 | Pa×s | 423.31 | Joback Calculated Property |
| η | 0.0003017 | Pa×s | 451.81 | Joback Calculated Property |
| η | 0.0001814 | Pa×s | 480.31 | Joback Calculated Property |
| η | 0.0001155 | Pa×s | 508.80 | Joback Calculated Property |
| η | 0.0000771 | Pa×s | 537.30 | Joback Calculated Property |
| η | 0.0000536 | Pa×s | 565.80 | Joback Calculated Property |
| ΔfusH | 22.40 | kJ/mol | 355.40 | NIST |
| ΔsubH | 88.70 | kJ/mol | 323.00 | NIST |
| ΔvapH | 66.90 | kJ/mol | 469.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 443.20 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.01; 4115.38] | kPa | [355.00; 777.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.69294e+02 | |||
| Coefficient B | -1.67466e+04 | |||
| Coefficient C | -2.17064e+01 | |||
| Coefficient D | 8.35934e-06 | |||
| Temperature range, min. | 355.00 | |||
| Temperature range, max. | 777.00 | |||
| Pvap | 0.01 | kPa | 355.00 | Calculated Property |
| Pvap | 0.31 | kPa | 401.89 | Calculated Property |
| Pvap | 3.04 | kPa | 448.78 | Calculated Property |
| Pvap | 17.36 | kPa | 495.67 | Calculated Property |
| Pvap | 67.97 | kPa | 542.56 | Calculated Property |
| Pvap | 204.14 | kPa | 589.44 | Calculated Property |
| Pvap | 508.41 | kPa | 636.33 | Calculated Property |
| Pvap | 1109.16 | kPa | 683.22 | Calculated Property |
| Pvap | 2205.44 | kPa | 730.11 | Calculated Property |
| Pvap | 4115.38 | kPa | 777.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Vanillin.
Mixtures
- Vanillin + Water
- potassium chloride + Vanillin + Water
- sodium chloride + Vanillin + Water
- Vanillin + Lithium chloride + Water
- 1-Propanol + Vanillin + Water
- 1-Propanol + Vanillin
- Vanillin + Methyl Alcohol + Water
- Vanillin + Ethanol + Water
- Carbon dioxide + Vanillin
- Carbon dioxide + Vanillin + Vanillic acid
- Vanillin + Ethanol
- 2-Propanol + Vanillin
- Sodium sulfate + Vanillin + Water
- Vanillin + 1-Butanol
- Vanillin + 1-Propanol, 2-methyl-
Sources
- KDB Vapor Pressure Data
- 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
- Influence of the aromatic ring substituents on phase equilibria of vanillins in binary systems with CO2
- The liquid-liquid phase separation and crystallization of vanillin in 1-propanol/water solution
- Phase equilibria of phenolic compounds in water or ethanol
- Temperature and salt addition effects on the solubility behaviour of some phenolic compounds in water
- Volatility and thermodynamic stability of vanillin
- Construction of solid liquid phase diagrams in ternary systems by titration calorimetry
- Solubility of Binary and Ternary Systems Containing Vanillin and Vanillic Acid in Supercritical Carbon Dioxide
- Vapor-Liquid Equilibrium Behaviors of Coumarin and Vanillin in Ethanol, 1-Propanol, and 2-Propanol
- Infinite Dilution Binary Diffusion Coefficients for Compounds Derived from Biomass in Water at 0.1 MPa and Temperatures from (298.2 to 353.2) K
- Vapor-Liquid Equilibrium Behaviors of Vanillin in 1-Butanol, 2-Butanol, and 2-Methyl-1-propanol
- Solubility of Gallic Acid, Vanillin, Syringic Acid, and Protocatechuic Acid in Aqueous Sulfate Solutions from (293.15 to 318.15) K
- Temperature Effect on the Distribution of Some Phenolic Compounds: An Experimental Measurement of 1-Octanol/Water Partition Coefficients
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
These property values are available through the Cheméo API. A free account gives you an access key.