- InChI
- InChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3
- InChI Key
- PDAVOLCVHOKLEO-UHFFFAOYSA-N
- Formula
- C9H8O4
- SMILES
- CC(=O)OOC(=O)c1ccccc1
- Molecular Weight1
- 180.16
- CAS
- 644-31-5
- 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).
- 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 | 0.6288 | Relay (1.0) Calculated Property | |
| ΔfG° | -483.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -400.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.321 | Crippen Calculated Property | |
| McVol | 128.790 | ml/mol | McGowan Calculated Property |
| Pc | 3299.15 | kPa | Joback Calculated Property |
| Tboil | 527.88 | K | Relay (1.0) Calculated Property |
| Tc | 722.27 | K | Relay (1.0) Calculated Property |
| Tfus | 310.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.482 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [171.82; 381.34] | 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 | 1.16200e+01 | |||
| Coefficient B | 6.70320e-01 | |||
| Coefficient C | -3.07800e-04 | |||
| Coefficient D | 7.20000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 171.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 210.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 245.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 276.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 303.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 326.56 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 345.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 361.51 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 373.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 381.34 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0027312; 0.0001876] | Pa×s | [310.15; 536.09] |
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 | -1.22572e+01 | |||
| Coefficient B | 1.97074e+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. | 310.15 | |||
| Temperature range, max. | 536.09 | |||
| η | 0.0027312 | Pa×s | 310.15 | Calculated Property |
| η | 0.0016971 | Pa×s | 335.25 | Calculated Property |
| η | 0.0011268 | Pa×s | 360.36 | Calculated Property |
| η | 0.0007892 | Pa×s | 385.46 | Calculated Property |
| η | 0.0005773 | Pa×s | 410.57 | Calculated Property |
| η | 0.0004378 | Pa×s | 435.67 | Calculated Property |
| η | 0.0003422 | Pa×s | 460.78 | Calculated Property |
| η | 0.0002743 | Pa×s | 485.88 | Calculated Property |
| η | 0.0002248 | Pa×s | 510.99 | Calculated Property |
| η | 0.0001876 | Pa×s | 536.09 | Calculated Property |
Similar Compounds
Find more compounds similar to acetyl benzenecarboperoxoate.
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
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