- InChI
- InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
- InChI Key
- PGSWEKYNAOWQDF-UHFFFAOYSA-N
- Formula
- C7H8O2
- SMILES
- Cc1cccc(O)c1O
- Molecular Weight1
- 124.14
- CAS
- 488-17-5
- Other Names
-
- 1,2-Dihydroxy-3-methylbenzene
- 2,3-Dihydroxytoluene
- 2,3-Toluenediol
- 2-Hydroxy-3-methylphenol
- 3-Methyl-1,2-benzenediol
- 3-Methyl-1,2-benzenediol (3-methylpyrocatechol)
- 3-Methyl-1,2-dihydroxybenzene
- 3-Methylcatechol
- 3-Methylpyrocatechol
- Catechol, 3-methyl-
- NSC 66523
- Pyrocatechol, 3-methyl-
- 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 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : 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 | 0.6233 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -3505.40 ± 0.50 | kJ/mol | NIST |
| ΔfG° | -188.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -299.30 ± 1.60 | kJ/mol | NIST |
| ΔfH°solid | -392.50 ± 1.10 | kJ/mol | NIST |
| ΔfusH° | 19.49 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [93.20; 93.20] | kJ/mol |
|
| ΔsubH° | 93.20 ± 1.00 | kJ/mol | NIST |
| ΔsubH° | 93.20 ± 1.00 | kJ/mol | NIST |
| ΔsubH° | 93.20 | kJ/mol | NIST |
| ΔvapH° | 88.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.23 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.406 | Crippen Calculated Property | |
| McVol | 97.470 | ml/mol | McGowan Calculated Property |
| Pc | 6288.83 | kPa | Joback Calculated Property |
| Inp | [1263.00; 1263.00] |
|
|
| Inp | 1263.00 | NIST | |
| Inp | 1263.00 | NIST | |
| Ip | [2627.00; 2627.00] |
|
|
| Ip | 2627.00 | NIST | |
| Ip | 2627.00 | NIST | |
| Tboil | 514.20 | K | NIST |
| Tc | 759.95 | K | Relay (1.0) Calculated Property |
| Tfus | 339.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.317 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [130.50; 306.78] | 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 | -5.52200e+01 | |||
| Coefficient B | 8.99120e-01 | |||
| Coefficient C | -9.00920e-04 | |||
| Coefficient D | 3.63800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 130.50 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 166.22 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 195.22 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 218.66 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 237.68 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 253.43 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 267.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 279.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 292.59 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 306.78 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0129284; 0.0000135] | Pa×s | [339.65; 553.80] |
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 | -2.20976e+01 | |||
| Coefficient B | 6.02854e+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. | 339.65 | |||
| Temperature range, max. | 553.80 | |||
| η | 0.0129284 | Pa×s | 339.65 | Calculated Property |
| η | 0.0040447 | Pa×s | 363.44 | Calculated Property |
| η | 0.0014596 | Pa×s | 387.24 | Calculated Property |
| η | 0.0005927 | Pa×s | 411.03 | Calculated Property |
| η | 0.0002656 | Pa×s | 434.83 | Calculated Property |
| η | 0.0001294 | Pa×s | 458.62 | Calculated Property |
| η | 0.0000677 | Pa×s | 482.41 | Calculated Property |
| η | 0.0000376 | Pa×s | 506.21 | Calculated Property |
| η | 0.0000220 | Pa×s | 530.00 | Calculated Property |
| η | 0.0000135 | Pa×s | 553.80 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.62] | kPa | [427.25; 470.82] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 3.96155e+01 | |||
| Coefficient B | -1.16997e+04 | |||
| Coefficient C | -1.29762e+02 | |||
| Temperature range, min. | 427.25 | |||
| Temperature range, max. | 470.82 | |||
| Pvap | 1.33 | kPa | 427.25 | Calculated Property |
| Pvap | 2.50 | kPa | 432.09 | Calculated Property |
| Pvap | 4.60 | kPa | 436.93 | Calculated Property |
| Pvap | 8.31 | kPa | 441.77 | Calculated Property |
| Pvap | 14.74 | kPa | 446.61 | Calculated Property |
| Pvap | 25.70 | kPa | 451.46 | Calculated Property |
| Pvap | 44.06 | kPa | 456.30 | Calculated Property |
| Pvap | 74.37 | kPa | 461.14 | Calculated Property |
| Pvap | 123.64 | kPa | 465.98 | Calculated Property |
| Pvap | 202.62 | kPa | 470.82 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Benzenediol, 3-methyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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