- InChI
- InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6H,1-3H3
- InChI Key
- WPRAXAOJIODQJR-UHFFFAOYSA-N
- Formula
- C10H12O
- SMILES
- CC(=O)c1ccc(C)c(C)c1
- Molecular Weight1
- 148.20
- CAS
- 3637-01-2
- Other Names
-
- (3,4-Dimethylphenyl)ethanone
- 1-(3,4-DimethylphenyI)ethanone
- 1-(3,4-dimethylphenyl)ethan-1-one
- 1-(3,4-dimethylphenyl)ethanone
- 3',4'-Dimethylacetophenone
- 3,4-(CH3)2C6H3-COCH3
- 3,4-Dimethylacetophenone
- Acetophenone, 3',4'-dimethyl-
- 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).
- 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 | 0.4804 | Relay (1.0) Calculated Property | |
| PAff | 882.80 | kJ/mol | NIST |
| BasG | 851.00 | kJ/mol | NIST |
| ΔfG° | -2.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -172.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.77 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.506 | Crippen Calculated Property | |
| McVol | 129.570 | ml/mol | McGowan Calculated Property |
| Pc | 3038.96 | kPa | Joback Calculated Property |
| Ip | [1823.00; 1836.00] |
|
|
| Ip | 1828.00 | NIST | |
| Ip | 1836.00 | NIST | |
| Ip | 1831.00 | NIST | |
| Ip | 1831.00 | NIST | |
| Ip | 1823.00 | NIST | |
| Ip | 1823.00 | NIST | |
| Ip | 1828.00 | NIST | |
| Tboil | [516.20; 519.70] | K |
|
| Tboil | 516.20 | K | NIST |
| Tboil | 519.70 | K | NIST |
| Tc | 739.26 | K | Relay (1.0) Calculated Property |
| Tfus | [268.10; 270.15] | K |
|
| Tfus | 270.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 268.10 ± 1.00 | K | NIST |
| Vc | 0.485 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [166.39; 399.65] | 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 | -4.15000e+00 | |||
| Coefficient B | 7.27960e-01 | |||
| Coefficient C | -3.98620e-04 | |||
| Coefficient D | 7.44600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 166.39 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 206.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 243.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 275.32 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 303.92 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 329.05 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 350.96 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 369.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 386.02 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 399.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0031194; 0.0002467] | Pa×s | [269.12; 515.39] |
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 | -1.10804e+01 | |||
| Coefficient B | 1.42913e+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. | 269.12 | |||
| Temperature range, max. | 515.39 | |||
| η | 0.0031194 | Pa×s | 269.12 | Calculated Property |
| η | 0.0019109 | Pa×s | 296.49 | Calculated Property |
| η | 0.0012716 | Pa×s | 323.85 | Calculated Property |
| η | 0.0009017 | Pa×s | 351.21 | Calculated Property |
| η | 0.0006719 | Pa×s | 378.58 | Calculated Property |
| η | 0.0005210 | Pa×s | 405.94 | Calculated Property |
| η | 0.0004171 | Pa×s | 433.30 | Calculated Property |
| η | 0.0003429 | Pa×s | 460.66 | Calculated Property |
| η | 0.0002882 | Pa×s | 488.03 | Calculated Property |
| η | 0.0002467 | Pa×s | 515.39 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethanone, 1-(3,4-dimethylphenyl)-.
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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