- InChI
- InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
- InChI Key
- LNTHITQWFMADLM-UHFFFAOYSA-N
- Formula
- C7H6O5
- SMILES
- O=C(O)c1cc(O)c(O)c(O)c1
- Molecular Weight1
- 170.12
- CAS
- 149-91-7
- Other Names
-
- 3,4,5-trihydroxybenzoic acid
- Kyselina 3,4,5-trihydroxybenzoova
- Kyselina gallova
- gallic acid
- ω : Acentric Factor.
- 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).
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ω | 0.9647 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -2600.00 ± 5.00 | kJ/mol | NIST |
| ΔfG° | -687.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -829.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -1013.00 ± 5.00 | kJ/mol | NIST |
| ΔfusH° | 35.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 141.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.16 | Aq. Solubility Prediction | |
| logPoct/wat | 0.502 | Crippen Calculated Property | |
| McVol | 110.780 | ml/mol | McGowan Calculated Property |
| Pc | 9555.40 | kPa | Joback Calculated Property |
| Inp | 1754.00 | NIST | |
| Tboil | 576.74 | K | Relay (1.0) Calculated Property |
| Tc | 926.21 | K | Relay (1.0) Calculated Property |
| Tfus | [533.15; 536.60] | K |
|
| Tfus | 533.15 | K | Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 K-363 K |
| Tfus | 536.60 | K | Thermochemical and structural studies of gallic and ellagic acids |
| Vc | 0.372 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 75.10 | kJ/mol | 406.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [161.01; 339.98] | 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 | -5.95400e+01 | |||
| Coefficient B | 1.10450e+00 | |||
| Coefficient C | -1.22988e-03 | |||
| Coefficient D | 5.24900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 161.01 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 200.52 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 231.25 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 254.86 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 273.02 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 287.37 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 299.58 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 311.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 324.23 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 339.98 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0000178; 0.0000002] | Pa×s | [534.88; 721.89] |
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 | -2.83415e+01 | |||
| Coefficient B | 9.31026e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 534.88 | |||
| Temperature range, max. | 721.89 | |||
| η | 0.0000178 | Pa×s | 534.88 | Calculated Property |
| η | 0.0000093 | Pa×s | 555.65 | Calculated Property |
| η | 0.0000051 | Pa×s | 576.43 | Calculated Property |
| η | 0.0000029 | Pa×s | 597.21 | Calculated Property |
| η | 0.0000017 | Pa×s | 617.99 | Calculated Property |
| η | 0.0000011 | Pa×s | 638.77 | Calculated Property |
| η | 0.0000007 | Pa×s | 659.55 | Calculated Property |
| η | 0.0000004 | Pa×s | 680.33 | Calculated Property |
| η | 0.0000003 | Pa×s | 701.11 | Calculated Property |
| η | 0.0000002 | Pa×s | 721.89 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,4,5-trihydroxy-.
Mixtures
- Benzoic acid, 3,4,5-trihydroxy- + Water
- potassium chloride + Benzoic acid, 3,4,5-trihydroxy- + Water
- sodium chloride + Benzoic acid, 3,4,5-trihydroxy- + Water
- Benzoic acid, 3,4,5-trihydroxy- + Lithium chloride + Water
- Potassium nitrate + Benzoic acid, 3,4,5-trihydroxy- + Water
- Benzoic acid, 3,4,5-trihydroxy- + Sodium nitrate + Water
- Benzoic acid, 3,4,5-trihydroxy- + Ethanol + Water
- Carbon dioxide + Benzoic acid, 3,4,5-trihydroxy- + Ethanol
- Sodium sulfate + Benzoic acid, 3,4,5-trihydroxy- + Water
- Benzoic acid, 3,4,5-trihydroxy- + 1-Octanol + Water
- Benzoic acid, 3,4,5-trihydroxy- + Ethyl Acetate + Water
- n-Hexane + Benzoic acid, 3,4,5-trihydroxy- + Water
- Toluene + Benzoic acid, 3,4,5-trihydroxy- + Water
- Benzoic acid, 3,4,5-trihydroxy- + Methyl Alcohol
- Benzoic acid, 3,4,5-trihydroxy- + Ethanol
- Benzoic acid, 3,4,5-trihydroxy- + Ethyl Acetate
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Binary diffusion coefficients of phenolic compounds in subcritical water using a chromatographic peak broadening technique
- Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 K-363 K
- 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 gallic acid in liquid mixtures of (ethanol + water) from (293.15 to 318.15) K
- Thermochemical and structural studies of gallic and ellagic acids
- Differential Scanning Calorimetry Data and Solubility of Rosmarinic Acid in Different Pure Solvents and in Binary Mixtures (Methyl Acetate + Water) and (Ethyl Acetate + Water) from 293.2 to 313.2 K
- Effect of Temperature on Reactive Extraction of Gallic Acid Using Tri-n-butyl Phosphate, Tri-n-octylamine and Aliquat 336
- Reactive Extraction of Gallic Acid Using Tributyl Phosphate in Different Classes of Diluents
- Solubilities of Gallic Acid and Its Esters in Water
- Solubility of the Natural Antioxidant Gallic Acid in Supercritical CO2 + Ethanol as a Cosolvent
- Solubility of Veratric Acid in Eight Monosolvents and Ethanol + 1-Butanol at Various Temperatures
- Solubility of Gallic Acid in Methanol, Ethanol, Water, and Ethyl Acetate
- Solubility of Gallic Acid, Vanillin, Syringic Acid, and Protocatechuic Acid in Aqueous Sulfate Solutions from (293.15 to 318.15) K
- Solubility of Gallic Acid, Catechin, and Protocatechuic Acid in Subcritical Water from (298.75 to 415.85) K
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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