- InChI
- InChI=1S/C15H12O3/c1-11(16)18-14-9-7-13(8-10-14)15(17)12-5-3-2-4-6-12/h2-10H,1H3
- InChI Key
- DGBLQRCFBNFTSZ-UHFFFAOYSA-N
- Formula
- C15H12O3
- SMILES
- CC(=O)Oc1ccc(C(=O)c2ccccc2)cc1
- Molecular Weight1
- 240.25
- CAS
- 13031-44-2
- Other Names
-
- Cinnarizine M (hydroxy-benzophenone), isomer 2, acetylated
- 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.
- 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 | 0.6504 | Relay (1.0) Calculated Property | |
| ΔfG° | -148.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -328.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.843 | Crippen Calculated Property | |
| McVol | 183.700 | ml/mol | McGowan Calculated Property |
| Pc | 2648.83 | kPa | Joback Calculated Property |
| Inp | [2050.00; 2050.00] |
|
|
| Inp | 2050.00 | NIST | |
| Inp | 2050.00 | NIST | |
| Inp | 2050.00 | NIST | |
| Inp | 2050.00 | NIST | |
| Tboil | 627.87 | K | Relay (1.0) Calculated Property |
| Tc | 871.54 | K | Relay (1.0) Calculated Property |
| Tfus | 344.64 | K | Relay (1.0) Calculated Property |
| Vc | 0.670 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [228.99; 550.23] | 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 | -3.14900e+01 | |||
| Coefficient B | 1.12872e+00 | |||
| Coefficient C | -6.74260e-04 | |||
| Coefficient D | 1.27260e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 228.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 289.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 342.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 388.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 428.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 463.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 491.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 515.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 535.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 550.23 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0013127; 0.0001525] | Pa×s | [416.43; 669.01] |
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 | -1.23373e+01 | |||
| Coefficient B | 2.37433e+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. | 416.43 | |||
| Temperature range, max. | 669.01 | |||
| η | 0.0013127 | Pa×s | 416.43 | Calculated Property |
| η | 0.0009159 | Pa×s | 444.49 | Calculated Property |
| η | 0.0006669 | Pa×s | 472.56 | Calculated Property |
| η | 0.0005032 | Pa×s | 500.62 | Calculated Property |
| η | 0.0003912 | Pa×s | 528.69 | Calculated Property |
| η | 0.0003119 | Pa×s | 556.75 | Calculated Property |
| η | 0.0002542 | Pa×s | 584.82 | Calculated Property |
| η | 0.0002111 | Pa×s | 612.88 | Calculated Property |
| η | 0.0001781 | Pa×s | 640.95 | Calculated Property |
| η | 0.0001525 | Pa×s | 669.01 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Acetoxybenzophenone.
Sources
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