- InChI
- InChI=1S/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H3
- InChI Key
- KMTLZBUHQPQFAV-UHFFFAOYSA-N
- Formula
- C9H10O3
- SMILES
- CC(=O)c1ccc(O)c(C)c1O
- Molecular Weight1
- 166.17
- CAS
- 10139-84-1
- Other Names
-
- 1-(2,4-Dihydroxy-3-methylphenyl)ethanone
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 25.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.33 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.609 | Crippen Calculated Property | |
| McVol | 127.220 | ml/mol | McGowan Calculated Property |
| Ip | [1893.00; 1893.00] |
|
|
| Ip | 1893.00 | NIST | |
| Ip | 1893.00 | NIST | |
| Tboil | 554.77 | K | Relay (1.0) Calculated Property |
| Tfus | 427.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [176.40; 395.94] | 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 | -3.53800e+01 | |||
| Coefficient B | 1.00164e+00 | |||
| Coefficient C | -9.23980e-04 | |||
| Coefficient D | 3.53660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 176.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 218.99 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 254.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 283.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 308.29 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 328.95 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 346.93 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 363.34 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 379.31 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 395.94 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0007099; 0.0000061] | Pa×s | [427.15; 625.52] |
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 | -2.22610e+01 | |||
| Coefficient B | 6.41179e+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. | 427.15 | |||
| Temperature range, max. | 625.52 | |||
| η | 0.0007099 | Pa×s | 427.15 | Calculated Property |
| η | 0.0003399 | Pa×s | 449.19 | Calculated Property |
| η | 0.0001743 | Pa×s | 471.23 | Calculated Property |
| η | 0.0000949 | Pa×s | 493.27 | Calculated Property |
| η | 0.0000544 | Pa×s | 515.31 | Calculated Property |
| η | 0.0000327 | Pa×s | 537.36 | Calculated Property |
| η | 0.0000204 | Pa×s | 559.40 | Calculated Property |
| η | 0.0000132 | Pa×s | 581.44 | Calculated Property |
| η | 0.0000088 | Pa×s | 603.48 | Calculated Property |
| η | 0.0000061 | Pa×s | 625.52 | Calculated Property |
Similar Compounds
Find more compounds similar to 2',4'-Dihydroxy-3'-methylacetophenone.
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)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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