- 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
- 178.18
- CAS
- 3609-53-8
- Other Names
-
- 4-Acetylbenzoic acid, methyl
- 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).
- 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 |
|---|---|---|---|
| EA | [0.94; 0.96] | eV |
|
| EA | 0.96 ± 0.09 | eV | NIST |
| EA | 0.94 ± 0.09 | eV | NIST |
| ΔfG° | -226.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -382.05 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.69 | kJ/mol | Joback Calculated Property |
| log10WS | -2.37 | Crippen Calculated Property | |
| logPoct/wat | 1.676 | Crippen Calculated Property | |
| McVol | 137.010 | ml/mol | McGowan Calculated Property |
| Pc | 3254.14 | kPa | Joback Calculated Property |
| Inp | [1439.00; 1439.00] |
|
|
| Inp | 1439.00 | NIST | |
| Inp | 1439.00 | NIST | |
| Tboil | 590.02 | K | Joback Calculated Property |
| Tc | 811.87 | K | Joback Calculated Property |
| Tfus | 363.49 | K | Joback Calculated Property |
| Vc | 0.517 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [315.55; 377.23] | J/mol×K | [590.02; 811.87] |
|
| Cp,gas | 315.55 | J/mol×K | 590.02 | Joback Calculated Property |
| Cp,gas | 327.63 | J/mol×K | 626.99 | Joback Calculated Property |
| Cp,gas | 338.98 | J/mol×K | 663.97 | Joback Calculated Property |
| Cp,gas | 349.60 | J/mol×K | 700.94 | Joback Calculated Property |
| Cp,gas | 359.51 | J/mol×K | 737.92 | Joback Calculated Property |
| Cp,gas | 368.72 | J/mol×K | 774.89 | Joback Calculated Property |
| Cp,gas | 377.23 | J/mol×K | 811.87 | Joback Calculated Property |
| η | [0.0002262; 0.0015944] | Pa×s | [363.49; 590.02] |
|
| η | 0.0015944 | Pa×s | 363.49 | Joback Calculated Property |
| η | 0.0009880 | Pa×s | 401.25 | Joback Calculated Property |
| η | 0.0006648 | Pa×s | 439.00 | Joback Calculated Property |
| η | 0.0004763 | Pa×s | 476.75 | Joback Calculated Property |
| η | 0.0003583 | Pa×s | 514.51 | Joback Calculated Property |
| η | 0.0002803 | Pa×s | 552.26 | Joback Calculated Property |
| η | 0.0002262 | Pa×s | 590.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-acetyl-, methyl ester.
Sources
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