- InChI
- InChI=1S/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3
- InChI Key
- SMIOEQSLJNNKQF-UHFFFAOYSA-N
- Formula
- C10H10O3
- SMILES
- CC(=O)Oc1ccc(C(C)=O)cc1
- Molecular Weight1
- 178.18
- CAS
- 13031-43-1
- Other Names
-
- 4-CH3COO-C6H4-COCH3
- 4-acetylphenyl acetate
- Ethanone, 1-[4-(acetyloxy)phenyl]-
- p-acetoxyacetophenone
- p-acetylphenyl acetate
- para-acetoxyacetophenone
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- 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 | 0.5804 | Relay (1.0) Calculated Property | |
| PAff | 853.20 | kJ/mol | NIST |
| BasG | 821.30 | kJ/mol | NIST |
| ΔfG° | -303.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -473.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.814 | Crippen Calculated Property | |
| McVol | 137.010 | ml/mol | McGowan Calculated Property |
| Pc | 3107.10 | kPa | Joback Calculated Property |
| Tboil | 540.14 | K | Relay (1.0) Calculated Property |
| Tc | 751.68 | K | Relay (1.0) Calculated Property |
| Tfus | [324.10; 326.65] | K |
|
| Tfus | 324.10 | K | Vapour pressures and phase transition properties of four substituted acetophenones |
| Tfus | 326.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.511 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [180.18; 410.80] | 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 | 6.96000e+00 | |||
| Coefficient B | 7.32640e-01 | |||
| Coefficient C | -3.71060e-04 | |||
| Coefficient D | 4.22600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 180.18 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 258.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 291.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 320.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 345.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 367.43 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 385.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 399.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 410.80 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0024550; 0.0002288] | Pa×s | [325.38; 554.19] |
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 | -1.17572e+01 | |||
| Coefficient B | 1.87011e+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. | 325.38 | |||
| Temperature range, max. | 554.19 | |||
| η | 0.0024550 | Pa×s | 325.38 | Calculated Property |
| η | 0.0016186 | Pa×s | 350.80 | Calculated Property |
| η | 0.0011290 | Pa×s | 376.22 | Calculated Property |
| η | 0.0008242 | Pa×s | 401.65 | Calculated Property |
| η | 0.0006247 | Pa×s | 427.07 | Calculated Property |
| η | 0.0004884 | Pa×s | 452.50 | Calculated Property |
| η | 0.0003920 | Pa×s | 477.92 | Calculated Property |
| η | 0.0003217 | Pa×s | 503.35 | Calculated Property |
| η | 0.0002691 | Pa×s | 528.77 | Calculated Property |
| η | 0.0002288 | Pa×s | 554.19 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Acetoxyacetophenone.
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
- Vapour pressures and phase transition properties of four substituted acetophenones
- Joback Method
- McGowan Method
- NIST Webbook
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