- InChI
- InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
- InChI Key
- WQGWDDDVZFFDIG-UHFFFAOYSA-N
- Formula
- C6H6O3
- SMILES
- Oc1cccc(O)c1O
- Molecular Weight1
- 126.11
- CAS
- 87-66-1
- Other Names
-
- 1,2,3-Trihydroxybenzen
- 1,2,3-Trihydroxybenzene
- 2,3-Dihydroxyphenol
- Benzene, 1,2,3-trihydroxy-
- Benzene-1,2,3-triol
- C.I. 76515
- C.I. 76551
- C.I. Oxidation Base 32
- Fouramine Brown AP
- Fouramine base ap
- Fourrine 85
- Fourrine PG
- NSC 5035
- Phenol
- Piral
- Pyro
- Pyrogallic acid
- Pyrogallol
- 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).
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7472 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-2667.40; -2586.00] | kJ/mol |
|
| ΔcH°solid | -2667.40 ± 0.50 | kJ/mol | NIST |
| ΔcH°solid | -2586.00 | kJ/mol | NIST |
| ΔfG° | -342.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -434.20 ± 1.10 | kJ/mol | NIST |
| ΔfH°solid | -551.10 ± 0.90 | kJ/mol | NIST |
| ΔfusH° | 23.07 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [104.00; 116.90] | kJ/mol |
|
| ΔsubH° | 104.00 | kJ/mol | NIST |
| ΔsubH° | 116.90 ± 0.60 | kJ/mol | NIST |
| ΔsubH° | 116.90 | kJ/mol | NIST |
| ΔsubH° | 116.90 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 100.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.803 | Crippen Calculated Property | |
| McVol | 89.250 | ml/mol | McGowan Calculated Property |
| Pc | 9980.03 | kPa | Joback Calculated Property |
| Inp | [1329.00; 1385.70] |
|
|
| Inp | 1385.70 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1341.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Tboil | [582.15; 582.20] | K |
|
| Tboil | 582.20 | K | NIST |
| Tboil | 582.15 ± 1.00 | K | NIST |
| Tc | 816.72 | K | Relay (1.0) Calculated Property |
| Tfus | [398.65; 407.00] | K |
|
| Tfus | 407.00 ± 1.00 | K | NIST |
| Tfus | 398.65 ± 0.50 | K | NIST |
| Vc | 0.275 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [18.55; 25.90] | kJ/mol | [405.60; 407.20] |
|
| ΔfusH | 25.90 | kJ/mol | 405.60 | NIST |
| ΔfusH | 18.55 | kJ/mol | 407.20 | NIST |
| ΔfusH | 18.55 | kJ/mol | 407.20 | NIST |
| ΔsubH | 89.10 | kJ/mol | 387.50 | NIST |
| ΔvapH | 69.50 | kJ/mol | 503.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 444.20 | K | 1.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [123.62; 280.65] | 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 | -7.75300e+01 | |||
| Coefficient B | 1.01820e+00 | |||
| Coefficient C | -1.16992e-03 | |||
| Coefficient D | 5.09900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 123.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 158.84 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 185.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 206.27 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 221.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 233.78 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 244.10 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 254.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 265.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 280.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0013881; 0.0000013] | Pa×s | [402.82; 601.16] |
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 | -2.76768e+01 | |||
| Coefficient B | 8.49842e+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. | 402.82 | |||
| Temperature range, max. | 601.16 | |||
| η | 0.0013881 | Pa×s | 402.82 | Calculated Property |
| η | 0.0004647 | Pa×s | 424.86 | Calculated Property |
| η | 0.0001733 | Pa×s | 446.90 | Calculated Property |
| η | 0.0000709 | Pa×s | 468.94 | Calculated Property |
| η | 0.0000314 | Pa×s | 490.98 | Calculated Property |
| η | 0.0000149 | Pa×s | 513.01 | Calculated Property |
| η | 0.0000076 | Pa×s | 535.05 | Calculated Property |
| η | 0.0000040 | Pa×s | 557.09 | Calculated Property |
| η | 0.0000023 | Pa×s | 579.13 | Calculated Property |
| η | 0.0000013 | Pa×s | 601.16 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.00; 202.67] | kPa | [435.15; 611.61] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.11663e+01 | |||
| Coefficient B | -1.11494e+04 | |||
| Coefficient C | 9.16120e+01 | |||
| Temperature range, min. | 435.15 | |||
| Temperature range, max. | 611.61 | |||
| Pvap | 1.00 | kPa | 435.15 | Calculated Property |
| Pvap | 2.14 | kPa | 454.76 | Calculated Property |
| Pvap | 4.34 | kPa | 474.36 | Calculated Property |
| Pvap | 8.39 | kPa | 493.97 | Calculated Property |
| Pvap | 15.54 | kPa | 513.58 | Calculated Property |
| Pvap | 27.70 | kPa | 533.18 | Calculated Property |
| Pvap | 47.67 | kPa | 552.79 | Calculated Property |
| Pvap | 79.46 | kPa | 572.40 | Calculated Property |
| Pvap | 128.62 | kPa | 592.00 | Calculated Property |
| Pvap | 202.67 | kPa | 611.61 | Calculated Property |
| Pvap | [0.15; 8459.39] | kPa | [407.00; 830.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | -8.48206e+00 | |||
| Coefficient B | -7.36523e+03 | |||
| Coefficient C | 4.17478e+00 | |||
| Coefficient D | -2.41200e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 407.00 | |||
| Temperature range, max. | 830.00 | |||
| Pvap | 0.15 | kPa | 407.00 | Calculated Property |
| Pvap | 1.40 | kPa | 454.00 | Calculated Property |
| Pvap | 8.71 | kPa | 501.00 | Calculated Property |
| Pvap | 39.68 | kPa | 548.00 | Calculated Property |
| Pvap | 142.07 | kPa | 595.00 | Calculated Property |
| Pvap | 419.78 | kPa | 642.00 | Calculated Property |
| Pvap | 1060.38 | kPa | 689.00 | Calculated Property |
| Pvap | 2351.87 | kPa | 736.00 | Calculated Property |
| Pvap | 4674.49 | kPa | 783.00 | Calculated Property |
| Pvap | 8459.39 | kPa | 830.00 | Calculated Property |
| Pvap | [1.30; 104.23] | kPa | [450.50; 582.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.88861e+01 | |||
| Coefficient B | -7.95496e+03 | |||
| Coefficient C | -2.33480e+01 | |||
| Reference | von Terres, Gebert, et al., 1955, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 450.50 | |||
| Temperature range, max. | 582.00 | |||
| Pvap | 1.30 | kPa | 450.50 | Calculated Property |
| Pvap | 2.41 | kPa | 465.11 | Calculated Property |
| Pvap | 4.29 | kPa | 479.72 | Calculated Property |
| Pvap | 7.36 | kPa | 494.33 | Calculated Property |
| Pvap | 12.24 | kPa | 508.94 | Calculated Property |
| Pvap | 19.74 | kPa | 523.56 | Calculated Property |
| Pvap | 31.01 | kPa | 538.17 | Calculated Property |
| Pvap | 47.50 | kPa | 552.78 | Calculated Property |
| Pvap | 71.11 | kPa | 567.39 | Calculated Property |
| Pvap | 104.23 | kPa | 582.00 | Calculated Property |
| Pvap | [1.30; 104.23] | kPa | [450.50; 582.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.88861e+01 | |||
| Coefficient B | -7.95496e+03 | |||
| Coefficient C | -2.33480e+01 | |||
| Reference | von Terres, Gebert, et al., 1955 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 450.50 | |||
| Temperature range, max. | 582.00 | |||
| Pvap | 1.30 | kPa | 450.50 | Calculated Property |
| Pvap | 2.41 | kPa | 465.11 | Calculated Property |
| Pvap | 4.29 | kPa | 479.72 | Calculated Property |
| Pvap | 7.36 | kPa | 494.33 | Calculated Property |
| Pvap | 12.24 | kPa | 508.94 | Calculated Property |
| Pvap | 19.74 | kPa | 523.56 | Calculated Property |
| Pvap | 31.01 | kPa | 538.17 | Calculated Property |
| Pvap | 47.50 | kPa | 552.78 | Calculated Property |
| Pvap | 71.11 | kPa | 567.39 | Calculated Property |
| Pvap | 104.23 | kPa | 582.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2,3-Benzenetriol.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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