- 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
- 3-Methoxy-4-hydroxybenzaldehyde (vanillin)
- 4-Formyl-2-methoxyphenol
- 4-Hydroxy-3-methoxybenzaldehyde
- 4-Hydroxy-5-methoxybenzaldehyde
- 4-Hydroxy-m-anisaldehyde
- 4-hydroxy-3-methoxybenzaldehyde (vanillin)
- Benzaldehyde, 4-hydroxy-3-methoxy-
- Lioxin
- Methylprotcatechuic aldehyde
- Methylprotocatechuic aldehyde
- NSC 15351
- Protocatechualdehyde, methyl-
- Vanilin
- Vanilla
- Vanillaldehyde
- Vanillic aldehyde
- Zimco
- m-Anisaldehyde, 4-hydroxy-
- m-Methoxy-p-hydroxybenzaldehyde
- p-Hydroxy-m-methoxybenzaldehyde
- p-Vanillin
- 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).
- 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 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).
- 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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -3828.00 | kJ/mol | NIST |
| ΔfG° | -239.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -378.50 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.96 | kJ/mol | Influen... |
| ΔvapH° | 66.90 | kJ/mol | NIST |
| log10WS | -1.15 | Aq. Sol... | |
| logPoct/wat | 1.213 | Crippen Calculated Property | |
| McVol | 113.130 | ml/mol | McGowan Calculated Property |
| Pc | 4665.71 | kPa | Joback 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 | 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 | |
| Inp | 1410.00 | NIST | |
| Inp | 1447.00 | 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 | |
| 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 | 565.80 | K | Joback Calculated Property |
| Tc | 793.56 | K | Joback Calculated Property |
| Tfus | [354.30; 355.95] | K |
|
| Tfus | 354.90 | K | Aq. Sol... |
| 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 |
| Vc | 0.377 | m3/kmol | Joback Calculated Property |
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 | 480.30 | 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 Vap...
|
| 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
- Carbon dioxide + Vanillin
- Vanillin + Ethanol
- 1-Propanol + Vanillin
- Isopropyl Alcohol + Vanillin
- Vanillin + 1-Butanol
- Vanillin + 1-Propanol, 2-methyl-
- 1-Propanol + Vanillin + Water
- Vanillin + Water
- potassium chloride + Vanillin + Water
- sodium chloride + Vanillin + Water
- Vanillin + lithium chloride + Water
- Vanillin + Methyl Alcohol + Water
- Vanillin + Ethanol + Water
- Carbon dioxide + Vanillin + Vanillic acid
- Sodium sulfate + Vanillin + Water
Sources
- KDB Vapor Pressure Data
- 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
- 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
- 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.