- InChI
- InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3
- InChI Key
- VCHOFVSNWYPAEF-UHFFFAOYSA-N
- Formula
- C10H10O2
- SMILES
- CC(=O)c1cccc(C(C)=O)c1
- Molecular Weight1
- 162.19
- CAS
- 6781-42-6
- Other Names
-
- 1,3-Diacetylbenzene
- 3-CH3CO-C6H4-COCH3
- benzene-1,3-bis(acetyl)
- m-Acetyl acetophenone
- m-Diacetylbenzene
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Tboilr : Boiling point at reduced pressure (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 | 0.5286 | Relay (1.0) Calculated Property | |
| PAff | 852.00 | kJ/mol | NIST |
| BasG | 822.30 | kJ/mol | NIST |
| ΔfG° | -121.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -289.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.092 | Crippen Calculated Property | |
| McVol | 131.140 | ml/mol | McGowan Calculated Property |
| Pc | 3318.18 | kPa | Joback Calculated Property |
| Ip | 2333.00 | NIST | |
| Tboil | 539.27 | K | Relay (1.0) Calculated Property |
| Tc | 762.23 | K | Relay (1.0) Calculated Property |
| Tfus | 307.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.489 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 43.20 | kJ/mol | 370.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 425.70 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [164.76; 391.71] | 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 | -1.10900e+01 | |||
| Coefficient B | 7.59440e-01 | |||
| Coefficient C | -4.46960e-04 | |||
| Coefficient D | 9.03200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 164.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.64 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 241.94 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 273.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 301.93 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 326.19 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 347.02 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 364.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 379.49 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 391.71 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0036466; 0.0002966] | Pa×s | [307.15; 554.82] |
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 | -1.12352e+01 | |||
| Coefficient B | 1.72658e+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. | 307.15 | |||
| Temperature range, max. | 554.82 | |||
| η | 0.0036466 | Pa×s | 307.15 | Calculated Property |
| η | 0.0022970 | Pa×s | 334.67 | Calculated Property |
| η | 0.0015521 | Pa×s | 362.19 | Calculated Property |
| η | 0.0011085 | Pa×s | 389.71 | Calculated Property |
| η | 0.0008276 | Pa×s | 417.22 | Calculated Property |
| η | 0.0006406 | Pa×s | 444.74 | Calculated Property |
| η | 0.0005109 | Pa×s | 472.26 | Calculated Property |
| η | 0.0004178 | Pa×s | 499.78 | Calculated Property |
| η | 0.0003489 | Pa×s | 527.30 | Calculated Property |
| η | 0.0002966 | Pa×s | 554.82 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethanone, 1,1'-(1,3-phenylene)bis-.
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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