- InChI
- InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)
- InChI Key
- QDAWXRKTSATEOP-UHFFFAOYSA-N
- Formula
- C9H8O3
- SMILES
- CC(=O)c1ccccc1C(=O)O
- Molecular Weight1
- 164.16
- CAS
- 577-56-0
- Other Names
-
- Acetophenone-2-carboxylic acid
- Benzoic acid, 2-acetyl-
- 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).
- 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 | 0.7250 | Relay (1.0) Calculated Property | |
| ΔfG° | -345.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -462.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.587 | Crippen Calculated Property | |
| McVol | 122.920 | ml/mol | McGowan Calculated Property |
| Pc | 3838.78 | kPa | Joback Calculated Property |
| Ip | [2489.00; 2489.00] |
|
|
| Ip | 2489.00 | NIST | |
| Ip | 2489.00 | NIST | |
| Ip | 2489.00 | NIST | |
| Tboil | 554.55 | K | Relay (1.0) Calculated Property |
| Tc | 814.21 | K | Relay (1.0) Calculated Property |
| Tfus | 389.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.448 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [156.25; 361.88] | 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 | -1.29400e+01 | |||
| Coefficient B | 7.43220e-01 | |||
| Coefficient C | -4.83860e-04 | |||
| Coefficient D | 1.15460e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 156.25 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 194.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 228.13 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 257.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 282.62 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 304.25 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 322.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 338.11 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 351.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 361.88 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0020416; 0.0002780] | Pa×s | [389.15; 608.10] |
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 | -1.17322e+01 | |||
| Coefficient B | 2.15517e+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. | 389.15 | |||
| Temperature range, max. | 608.10 | |||
| η | 0.0020416 | Pa×s | 389.15 | Calculated Property |
| η | 0.0014739 | Pa×s | 413.48 | Calculated Property |
| η | 0.0011033 | Pa×s | 437.80 | Calculated Property |
| η | 0.0008514 | Pa×s | 462.13 | Calculated Property |
| η | 0.0006743 | Pa×s | 486.46 | Calculated Property |
| η | 0.0005460 | Pa×s | 510.79 | Calculated Property |
| η | 0.0004507 | Pa×s | 535.11 | Calculated Property |
| η | 0.0003783 | Pa×s | 559.44 | Calculated Property |
| η | 0.0003222 | Pa×s | 583.77 | Calculated Property |
| η | 0.0002780 | Pa×s | 608.10 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Acetylbenzoic acid.
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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