- InChI
- InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
- InChI Key
- YCIMNLLNPGFGHC-UHFFFAOYSA-N
- Formula
- C6H6O2
- SMILES
- Oc1ccccc1O
- Molecular Weight1
- 110.11
- CAS
- 120-80-9
- Other Names
-
- 1,2-Benzenediol (pyrocatechol)
- 1,2-dihydroxybenzene
- 2-hydroxyphenol
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R-trans)-
- Benzene, o-dihydroxy-
- Catechol (phenol)
- Durafur developer c
- Fouramine pch
- Fourrine 68
- Kachin
- Katechol
- NCI-C55856
- NSC 1573
- Oxyphenic acid
- Pelagol grey c
- Phthalhydroquinone
- Pyrocatechin
- Pyrocatechine
- Pyrokatechin
- Pyrokatechol
- benzene, 1,2-dihydroxy-
- c.i. 76500
- c.i. Oxidation base 26
- catechol
- o-Dioxybenzene
- o-Diphenol
- o-Hydroquinone
- o-Hydroxyphenol
- o-Phenylenediol
- o-benzenediol
- o-catecol
- o-dihydroxybenzene
- pyrocatechol
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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).
- 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).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ρs : Solid Density (kg/m3).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboil : Boiling point at given pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 | 0.6119 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-2874.00; -2856.30] | kJ/mol |
|
| ΔcH°solid | -2856.30 ± 1.10 | kJ/mol | NIST |
| ΔcH°solid | -2864.50 ± 0.80 | kJ/mol | NIST |
| ΔcH°solid | -2865.49 ± 0.74 | kJ/mol | NIST |
| ΔcH°solid | -2874.00 | kJ/mol | NIST |
| ΔcH°solid | -2862.00 | kJ/mol | NIST |
| ΔfG° | -187.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-274.80; -262.50] | kJ/mol |
|
| ΔfH°gas | -274.80 ± 1.20 | kJ/mol | NIST |
| ΔfH°gas | -267.50 ± 1.90 | kJ/mol | NIST |
| ΔfH°gas | -271.60 ± 2.00 | kJ/mol | NIST |
| ΔfH°gas | -262.50 | kJ/mol | NIST |
| ΔfH°solid | [-362.30; -344.00] | kJ/mol |
|
| ΔfH°solid | -362.30 ± 1.10 | kJ/mol | NIST |
| ΔfH°solid | -354.10 ± 1.10 | kJ/mol | NIST |
| ΔfH°solid | -353.10 ± 1.10 | kJ/mol | NIST |
| ΔfH°solid | -344.00 | kJ/mol | NIST |
| ΔfusH° | 22.87 | kJ/mol | Di-Hydroxybenzenes: Catechol, Resorcinol, and Hydroquinone. Enthalpies of Phase Transitions Revisited |
| ΔsubH° | [81.50; 87.50] | kJ/mol |
|
| ΔsubH° | 87.50 ± 0.29 | kJ/mol | NIST |
| ΔsubH° | 87.50 | kJ/mol | NIST |
| ΔsubH° | 87.50 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 86.60 ± 1.60 | kJ/mol | NIST |
| ΔsubH° | 86.60 ± 1.60 | kJ/mol | NIST |
| ΔsubH° | 86.60 | kJ/mol | NIST |
| ΔsubH° | Outlier 81.50 | kJ/mol | NIST |
| ΔvapH° | 71.90 ± 0.80 | kJ/mol | NIST |
| IE | [8.15; 8.56] | eV |
|
| IE | 8.15 | eV | NIST |
| IE | 8.56 | eV | NIST |
| log10WS | [0.62; 0.62] |
|
|
| log10WS | 0.62 | Aq. Solubility Prediction | |
| log10WS | 0.62 | Estimated Solubility | |
| logPoct/wat | 1.098 | Crippen Calculated Property | |
| McVol | 83.380 | ml/mol | McGowan Calculated Property |
| Pc | 7561.44 | kPa | Joback Calculated Property |
| Inp | [1197.00; 1219.00] |
|
|
| Inp | 1197.00 | NIST | |
| Inp | 1199.80 | NIST | |
| Inp | 1215.00 | NIST | |
| Inp | 1219.00 | NIST | |
| Inp | 1210.00 | NIST | |
| Inp | 1197.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1219.00 | NIST | |
| I | [2657.00; 2661.00] |
|
|
| I | 2661.00 | NIST | |
| I | 2657.00 | NIST | |
| Tboil | [513.00; 519.05] | K |
|
| Tboil | 518.75 | K | KDB |
| Tboil | 518.20 | K | NIST |
| Tboil | 513.00 | K | NIST |
| Tboil | 518.80 ± 0.40 | K | NIST |
| Tboil | 519.05 ± 0.50 | K | NIST |
| Tc | 744.41 | K | Relay (1.0) Calculated Property |
| Tfus | [376.35; 378.85] | K |
|
| Tfus | 378.15 | K | Liquid pharmaceuticals formulation by eutectic formation |
| Tfus | 377.00 | K | Enthalpies of formation of dihydroxybenzenes revisited: Combining experimental and high-level ab initio data |
| Tfus | 378.85 | K | Liquid Liquid Equilibria for the Ternary System Methyl Isobutyl Ketone + 1,2-Benzenediol + Water |
| Tfus | 377.15 | K | KDB |
| Tfus | 378.35 | K | Aq. Solubility Prediction |
| Tfus | 376.90 ± 0.30 | K | NIST |
| Tfus | 377.70 ± 0.10 | K | NIST |
| Tfus | 378.00 | K | NIST |
| Tfus | 378.00 ± 1.00 | K | NIST |
| Tfus | 376.55 ± 0.50 | K | NIST |
| Tfus | 376.35 ± 0.50 | K | NIST |
| Ttriple | [377.50; 377.50] | K |
|
| Ttriple | 377.50 ± 0.20 | K | NIST |
| Ttriple | 377.50 ± 0.20 | K | NIST |
| Vc | 0.256 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboil | [412.20; 423.80] | K | [2.95; 4.93] |
|
| Tboil | 412.20 | K | 2.95 | Vapour pressure data for 2-n-propylresorcinol, 4-ethylresorcinol and 4-hexylresorcinol near their normal boiling points measured by differential scanning calorimetry |
| Tboil | 418.60 | K | 3.93 | Vapour pressure data for 2-n-propylresorcinol, 4-ethylresorcinol and 4-hexylresorcinol near their normal boiling points measured by differential scanning calorimetry |
| Tboil | 423.80 | K | 4.93 | Vapour pressure data for 2-n-propylresorcinol, 4-ethylresorcinol and 4-hexylresorcinol near their normal boiling points measured by differential scanning calorimetry |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.68; 202.64] | kPa | [377.60; 546.32] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.80971e+01 | |||
| Coefficient B | -7.00435e+03 | |||
| Coefficient C | 1.50900e+00 | |||
| Temperature range, min. | 377.60 | |||
| Temperature range, max. | 546.32 | |||
| Pvap | 0.68 | kPa | 377.60 | Calculated Property |
| Pvap | 1.64 | kPa | 396.35 | Calculated Property |
| Pvap | 3.61 | kPa | 415.09 | Calculated Property |
| Pvap | 7.45 | kPa | 433.84 | Calculated Property |
| Pvap | 14.47 | kPa | 452.59 | Calculated Property |
| Pvap | 26.68 | kPa | 471.33 | Calculated Property |
| Pvap | 46.93 | kPa | 490.08 | Calculated Property |
| Pvap | 79.21 | kPa | 508.83 | Calculated Property |
| Pvap | 128.82 | kPa | 527.57 | Calculated Property |
| Pvap | 202.64 | kPa | 546.32 | Calculated Property |
| Pvap | [0.61; 7328.62] | kPa | [377.60; 764.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.05944e+02 | |||
| Coefficient B | -1.15782e+04 | |||
| Coefficient C | -1.29321e+01 | |||
| Coefficient D | 6.78528e-06 | |||
| Temperature range, min. | 377.60 | |||
| Temperature range, max. | 764.00 | |||
| Pvap | 0.61 | kPa | 377.60 | Calculated Property |
| Pvap | 4.40 | kPa | 420.53 | Calculated Property |
| Pvap | 20.77 | kPa | 463.47 | Calculated Property |
| Pvap | 72.83 | kPa | 506.40 | Calculated Property |
| Pvap | 206.49 | kPa | 549.33 | Calculated Property |
| Pvap | 501.45 | kPa | 592.27 | Calculated Property |
| Pvap | 1087.24 | kPa | 635.20 | Calculated Property |
| Pvap | 2169.37 | kPa | 678.13 | Calculated Property |
| Pvap | 4074.59 | kPa | 721.07 | Calculated Property |
| Pvap | 7328.62 | kPa | 764.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Benzenediol.
Mixtures
- Choline chloride + 1,2-Benzenediol
- 1,2-Benzenediol + Water
- Carbon dioxide + 1,2-Benzenediol
- Resorcinol + Carbon dioxide + 1,2-Benzenediol
- Methyl Isobutyl Ketone + 1,2-Benzenediol + Water
- 2-Butanone, 3-methyl- + 1,2-Benzenediol + Water
- 1,2-Benzenediol + Acetic acid, butyl ester + Water
- 2-Pentanone + 1,2-Benzenediol + Water
- 3-Penten-2-one, 4-methyl- + 1,2-Benzenediol + Water
- 1,2-Benzenediol + 2-Octanone + Water
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Liquid-liquid equilibrium for ternary systems, methyl isobutyl ketone +(catechol, resorcinol and hydroquinone) + water at 333.15 K, 343.15 K and 353.15 K
- Extraction of phenolic compounds from aqueous solution using choline bis(trifluoromethylsulfonyl)imide
- Liquid pharmaceuticals formulation by eutectic formation
- Phase equilibria of phenolic compounds in water or ethanol
- Heat capacities of aqueous polar aromatic compounds over a wide range of conditions. Part II: dihydroxybenzenes, aminophenols, diaminobenzenes
- Effects of structural isomerism on solution behaviour of solutes: Apparent molar volumes and isentropic compression of catechol, resorcinal, and hydroquinone in aqueous solution at T = (283.15, 293.15, 298.15, 303.15, and 313.15) K
- Enthalpies of formation of dihydroxybenzenes revisited: Combining experimental and high-level ab initio data
- Experimental result and data correlation of liquid-liquid equilibrium for methyl isopropyl ketone + o, m, p-dihydroxybenzene + water at 333.15 K, 343.15 K and 353.15 K
- Vapour pressure data for 2-n-propylresorcinol, 4-ethylresorcinol and 4-hexylresorcinol near their normal boiling points measured by differential scanning calorimetry
- Di-Hydroxybenzenes: Catechol, Resorcinol, and Hydroquinone. Enthalpies of Phase Transitions Revisited
- Solubilities of resorcinol and pyrocathecol and their mixture in supercritical carbon dioxide
- Liquid Liquid Equilibria for the Ternary System n-Butyl Acetate + Pyrocatechol + Water at Different Temperatures at 101.3 kPa
- Liquid-Liquid Equilibrium of Water + 2-Methoxyphenol + Methyl Isobutyl Ketone and Water + 1,2-Benzenediol + Methyl Isobutyl Ketone at 303.15 K and 328.15 K
- Liquid-Liquid Equilibrium for Ternary Systems of 2-Pentanone/Mesityl Oxide + Catechol + Water at 298.2, 318.2, and 333.2 K
- Liquid Liquid Equilibria for Octan-2-one + Dihydroxybenzene + Water at Different Temperatures: Experimental Data and Thermodynamic Modeling
- Measurements and Thermodynamic Modeling of Liquid-Liquid Equilibria Data for the Ternary (Methyl Propyl Ketone + Catechol/Resorcinol/Hydroquinone + Water) Systems
- Vapor Pressure Characterization of Several Phenolics and Polyhydric Compounds by Knudsen Effusion Method
- Critical Point and Vapor Pressure Measurements for Four Compounds by a Low Residence Time Flow Method
- Liquid Liquid Equilibria for the Ternary System Methyl Isobutyl Ketone + 1,2-Benzenediol + Water
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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