- InChI
- InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
- InChI Key
- WKOLLVMJNQIZCI-UHFFFAOYSA-N
- Formula
- C8H8O4
- SMILES
- COc1cc(C(=O)O)ccc1O
- Molecular Weight1
- 168.15
- CAS
- 121-34-6
- Other Names
-
- 3-methoxy-4-hydroxybenzoic acid
- 4-Hydroxy-3-methoxybenzoic acid (vanillic acid)
- 4-hydroxy-3-methoxybenzoic acid
- Acide vanillique
- NSC 3987
- NSC 674322
- Protocatechuic acid, 3-methyl ester
- VA
- benzoic acid, 4-hydroxy-3-methoxy-
- m-Anisic acid, 4-hydroxy-
- p-Vanillic acid
- 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).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical 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 | -620.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.05 | Aq. Solubility Prediction | |
| logPoct/wat | 1.099 | Crippen Calculated Property | |
| McVol | 119.000 | ml/mol | McGowan Calculated Property |
| Inp | [1566.00; 1620.00] |
|
|
| Inp | 1592.00 | NIST | |
| Inp | 1566.00 | NIST | |
| Inp | 1566.00 | NIST | |
| Inp | 1620.00 | NIST | |
| Inp | 1570.00 | NIST | |
| Inp | 1608.00 | NIST | |
| Tboil | 566.28 | K | Relay (1.0) Calculated Property |
| Tc | 828.37 | K | Relay (1.0) Calculated Property |
| Tfus | [478.00; 485.48] | K |
|
| Tfus | 480.70 | K | Solubility of high-value compounds in ethyl lactate: Measurements and modelling |
| Tfus | 484.90 | K | Measurement and Correlation of the Solubility of Vanillic Acid in Eight Pure and Water + Ethanol Mixed Solvents at Temperatures from (293.15 to 323.15) K |
| Tfus | 485.48 | K | Aq. Solubility Prediction |
| Tfus | 483.00 ± 5.00 | K | NIST |
| Tfus | 478.00 ± 4.00 | K | NIST |
Cheméo can also estimate 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [166.40; 362.19] | 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 | -2.81000e+00 | |||
| Coefficient B | 7.67620e-01 | |||
| Coefficient C | -5.93520e-04 | |||
| Coefficient D | 1.90900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 166.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 202.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 234.35 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 261.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 284.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 304.05 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 321.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 336.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 349.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 362.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0002691; 0.0000314] | Pa×s | [482.42; 628.85] |
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 | -1.74442e+01 | |||
| Coefficient B | 4.44969e+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. | 482.42 | |||
| Temperature range, max. | 628.85 | |||
| η | 0.0002691 | Pa×s | 482.42 | Calculated Property |
| η | 0.0001992 | Pa×s | 498.69 | Calculated Property |
| η | 0.0001502 | Pa×s | 514.96 | Calculated Property |
| η | 0.0001153 | Pa×s | 531.23 | Calculated Property |
| η | 0.0000899 | Pa×s | 547.50 | Calculated Property |
| η | 0.0000711 | Pa×s | 563.77 | Calculated Property |
| η | 0.0000570 | Pa×s | 580.04 | Calculated Property |
| η | 0.0000462 | Pa×s | 596.31 | Calculated Property |
| η | 0.0000379 | Pa×s | 612.58 | Calculated Property |
| η | 0.0000314 | Pa×s | 628.85 | Calculated Property |
Similar Compounds
Find more compounds similar to Vanillic acid.
Mixtures
- Vanillic acid + Water
- potassium chloride + Vanillic acid + Water
- sodium chloride + Vanillic acid + Water
- Lithium chloride + Vanillic acid + Water
- LACTIC ACID, ETHYL ESTER + Vanillic acid + Water
- Potassium nitrate + Vanillic acid + Water
- Sodium nitrate + Vanillic acid + Water
- Carbon dioxide + Vanillic acid
- Carbon dioxide + Vanillin + Vanillic acid
- Ethanol + Vanillic acid
- 1-Propanol + Vanillic acid
- 2-Propanol + Vanillic acid
- 1-Butanol + Vanillic acid
- 1-Propanol, 2-methyl- + Vanillic acid
- Acetone + Vanillic acid
- Acetic acid, methyl ester + Vanillic acid
- Ethanol + Vanillic acid + Water
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
- Temperature and salt addition effects on the solubility behaviour of some phenolic compounds in water
- Solubility of some phenolic compounds in aqueous alkali metal nitrate solutions from (293.15 to 318.15) K
- Solubility of high-value compounds in ethyl lactate: Measurements and modelling
- Solubility of high-value compounds in environmentally friendly solvents liquid poly(ethylene glycol) and ionic liquids: Experimental study and thermodynamic analysis
- Measurement and Correlation of the Solubility of Vanillic Acid in Eight Pure and Water + Ethanol Mixed Solvents at Temperatures from (293.15 to 323.15) K
- Solubility of Binary and Ternary Systems Containing Vanillin and Vanillic Acid in Supercritical Carbon Dioxide
- Solubility and Thermodynamic Behavior of Syringic Acid in Eight Pure and Water + Methanol Mixed Solvents
- Solubility of Syringic and Vanillic Acids in Supercritical Carbon Dioxide
- Temperature Effect on the Distribution of Some Phenolic Compounds: An Experimental Measurement of 1-Octanol/Water Partition Coefficients
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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