- InChI
- InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
- InChI Key
- LXBHHIZIQVZGFN-UHFFFAOYSA-N
- Formula
- C9H10O2
- SMILES
- CC(=O)c1ccc(O)c(C)c1
- Molecular Weight1
- 150.17
- CAS
- 876-02-8
- Other Names
-
- 4'-Hydroxy-3'-methylacetophenone
- Ethanone, 1-(4-hydroxy-3-methylphenyl)-
- 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).
- 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 | 0.5945 | Relay (1.0) Calculated Property | |
| ΔfG° | -155.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -317.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.58 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.58 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.903 | Crippen Calculated Property | |
| McVol | 121.350 | ml/mol | McGowan Calculated Property |
| Pc | 4140.93 | kPa | Joback Calculated Property |
| Inp | [1292.00; 1323.00] |
|
|
| Inp | 1323.00 | NIST | |
| Inp | 1292.00 | NIST | |
| Inp | 1322.00 | NIST | |
| Inp | 1323.00 | NIST | |
| Ip | 2241.00 | NIST | |
| Tboil | 533.88 | K | Relay (1.0) Calculated Property |
| Tc | 772.24 | K | Relay (1.0) Calculated Property |
| Tfus | [381.15; 382.00] | K |
|
| Tfus | 381.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 382.00 ± 2.00 | K | NIST |
| Vc | 0.431 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [159.51; 373.52] | 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 | -2.64600e+01 | |||
| Coefficient B | 8.47040e-01 | |||
| Coefficient C | -6.67620e-04 | |||
| Coefficient D | 2.20560e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 159.51 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 199.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 233.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 262.93 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 287.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 309.41 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 327.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 344.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 359.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 373.52 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015901; 0.0000594] | Pa×s | [381.57; 562.58] |
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 | -1.66622e+01 | |||
| Coefficient B | 3.89901e+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. | 381.57 | |||
| Temperature range, max. | 562.58 | |||
| η | 0.0015901 | Pa×s | 381.57 | Calculated Property |
| η | 0.0009533 | Pa×s | 401.69 | Calculated Property |
| η | 0.0006001 | Pa×s | 421.80 | Calculated Property |
| η | 0.0003940 | Pa×s | 441.91 | Calculated Property |
| η | 0.0002684 | Pa×s | 462.02 | Calculated Property |
| η | 0.0001887 | Pa×s | 482.13 | Calculated Property |
| η | 0.0001365 | Pa×s | 502.24 | Calculated Property |
| η | 0.0001013 | Pa×s | 522.36 | Calculated Property |
| η | 0.0000768 | Pa×s | 542.47 | Calculated Property |
| η | 0.0000594 | Pa×s | 562.58 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Hydroxy-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)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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