- InChI
- InChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
- InChI Key
- QNTSFZXGLAHYLC-UHFFFAOYSA-N
- Formula
- C10H10O3
- SMILES
- COC(=O)c1ccc(C(C)=O)cc1
- Molecular Weight1
- 178.19
- Other Names
-
- 4-Acetylbenzoic acid, methyl
- Benzoic acid, 4-acetyl-, methyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- 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 | 0.5755 | Relay (1.0) Calculated Property | |
| EA | [0.94; 0.96] | eV |
|
| EA | 0.96 ± 0.09 | eV | NIST |
| EA | 0.94 ± 0.09 | eV | NIST |
| ΔfG° | -303.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -456.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.676 | Crippen Calculated Property | |
| McVol | 137.010 | ml/mol | McGowan Calculated Property |
| Pc | 3107.10 | kPa | Joback Calculated Property |
| Inp | [1439.00; 1439.00] |
|
|
| Inp | 1439.00 | NIST | |
| Inp | 1439.00 | NIST | |
| Tboil | 545.91 | K | Relay (1.0) Calculated Property |
| Tc | 753.13 | K | Relay (1.0) Calculated Property |
| Tfus | 363.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.512 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [180.18; 410.80] | 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 | 6.96000e+00 | |||
| Coefficient B | 7.32640e-01 | |||
| Coefficient C | -3.71060e-04 | |||
| Coefficient D | 4.22600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 180.18 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 258.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 291.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 320.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 345.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 367.43 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 385.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 399.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 410.80 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0013407; 0.0002288] | Pa×s | [363.65; 554.19] |
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 | -1.17572e+01 | |||
| Coefficient B | 1.87011e+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. | 363.65 | |||
| Temperature range, max. | 554.19 | |||
| η | 0.0013407 | Pa×s | 363.65 | Calculated Property |
| η | 0.0010103 | Pa×s | 384.82 | Calculated Property |
| η | 0.0007842 | Pa×s | 405.99 | Calculated Property |
| η | 0.0006241 | Pa×s | 427.16 | Calculated Property |
| η | 0.0005075 | Pa×s | 448.34 | Calculated Property |
| η | 0.0004205 | Pa×s | 469.51 | Calculated Property |
| η | 0.0003541 | Pa×s | 490.68 | Calculated Property |
| η | 0.0003025 | Pa×s | 511.85 | Calculated Property |
| η | 0.0002616 | Pa×s | 533.02 | Calculated Property |
| η | 0.0002288 | Pa×s | 554.19 | Calculated Property |
Similar Compounds
Find more compounds similar to METHYL P-ACETYLBENZOATE.
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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