- InChI
- InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
- InChI Key
- YPTJKHVBDCRKNF-UHFFFAOYSA-N
- Formula
- C8H8O3
- SMILES
- CC(=O)c1c(O)cccc1O
- Molecular Weight1
- 152.15
- Other Names
-
- 1,3-Benzenediol, 2-acetyl-
- 1-(2,6-Dihydroxyphenyl)ethanone
- 2,6-Dihydroxyacetophenone
- 2-Acetylresorcinol
- Acetophenone, 2',6'-dihydroxy-
- Acetyl-2,6-dihydroxybenzene
- Ethanone, 1-(2,6-dihydroxyphenyl)-
- NSC 615
- «gamma»-Resacetophenone
- Resorcinol, 2-acetyl-
- ω : Acentric Factor.
- 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).
- 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).
- Pc : Critical Pressure (kPa).
- 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 | 0.6880 | Relay (1.0) Calculated Property | |
| ΔfG° | -309.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -458.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.38 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.300 | Crippen Calculated Property | |
| McVol | 113.130 | ml/mol | McGowan Calculated Property |
| Pc | 5972.16 | kPa | Joback Calculated Property |
| Tboil | 537.75 | K | Relay (1.0) Calculated Property |
| Tc | 811.59 | K | Relay (1.0) Calculated Property |
| Tfus | 431.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.380 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [152.64; 347.39] | 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 | -4.87700e+01 | |||
| Coefficient B | 9.66120e-01 | |||
| Coefficient C | -9.36620e-04 | |||
| Coefficient D | 3.66660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 192.03 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 224.28 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 250.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 271.99 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 289.76 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 305.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 318.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 332.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 347.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0005686; 0.0000076] | Pa×s | [431.15; 609.08] |
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 | -2.22441e+01 | |||
| Coefficient B | 6.36889e+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. | 431.15 | |||
| Temperature range, max. | 609.08 | |||
| η | 0.0005686 | Pa×s | 431.15 | Calculated Property |
| η | 0.0002976 | Pa×s | 450.92 | Calculated Property |
| η | 0.0001644 | Pa×s | 470.69 | Calculated Property |
| η | 0.0000953 | Pa×s | 490.46 | Calculated Property |
| η | 0.0000576 | Pa×s | 510.23 | Calculated Property |
| η | 0.0000362 | Pa×s | 530.00 | Calculated Property |
| η | 0.0000235 | Pa×s | 549.77 | Calculated Property |
| η | 0.0000157 | Pa×s | 569.54 | Calculated Property |
| η | 0.0000108 | Pa×s | 589.31 | Calculated Property |
| η | 0.0000076 | Pa×s | 609.08 | Calculated Property |
Similar Compounds
Find more compounds similar to 2',6'-DIHYDROXYACETOPHENONE.
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
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