- InChI
- InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
- InChI Key
- DDIZAANNODHTRB-UHFFFAOYSA-N
- Formula
- C9H10O3
- SMILES
- COC(=O)c1ccc(OC)cc1
- Molecular Weight1
- 166.17
- CAS
- 121-98-2
- Other Names
-
- 4-Methoxybenzoic acid methyl ester
- 4-methoxy methylbenzoate
- 4-methoxybenzoic acid, methyl ester
- Benzoic acid, p-methoxy-, methyl ester
- Methyl 4-methoxybenzoate
- Methyl anisate
- Methyl ester of p-Methoxybenzoic acid
- Methyl p-anisate
- Methyl p-methoxybenzoate
- NSC 7324
- p-Anisic acid, methyl ester
- p-Methoxybenzoic acid methyl ester
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 |
|---|---|---|---|
| PAff | 870.60 | kJ/mol | NIST |
| BasG | 839.60 | kJ/mol | NIST |
| ΔfG° | -211.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -433.00 | kJ/mol | NIST |
| ΔfH°solid | -520.90 ± 1.60 | kJ/mol | NIST |
| ΔfusH° | 18.80 | kJ/mol | Thermod... |
| ΔsubH° | [87.90; 87.90] | kJ/mol |
|
| ΔsubH° | 87.90 ± 6.30 | kJ/mol | NIST |
| ΔsubH° | 87.90 | kJ/mol | NIST |
| ΔvapH° | 50.13 | kJ/mol | Joback Calculated Property |
| IE | [8.24; 8.43] | eV |
|
| IE | 8.24 | eV | NIST |
| IE | 8.43 ± 0.04 | eV | NIST |
| log10WS | -1.81 | Aq. Sol... | |
| logPoct/wat | 1.482 | Crippen Calculated Property | |
| McVol | 127.220 | ml/mol | McGowan Calculated Property |
| Pc | 3314.37 | kPa | Joback Calculated Property |
| Inp | [1320.00; 1395.00] |
|
|
| Inp | 1350.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1340.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | 1322.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1376.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1378.00 | NIST | |
| Inp | 1340.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | 1375.00 | NIST | |
| Inp | 1320.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1345.00 | NIST | |
| Inp | 1358.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1359.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1358.00 | NIST | |
| Inp | 1376.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1320.00 | NIST | |
| Inp | 1395.00 | NIST | |
| I | [2071.00; 2131.00] |
|
|
| I | Outlier 2131.00 | NIST | |
| I | 2085.00 | NIST | |
| I | 2092.00 | NIST | |
| I | 2071.00 | NIST | |
| I | 2084.00 | NIST | |
| I | 2088.00 | NIST | |
| I | 2085.00 | NIST | |
| I | 2071.00 | NIST | |
| Tboil | [517.70; 529.20] | K |
|
| Tboil | 517.70 | K | NIST |
| Tboil | 529.20 | K | NIST |
| Tc | 750.72 | K | Joback Calculated Property |
| Tfus | 322.82 | K | Aq. Sol... |
| Ttriple | 321.22 | K | Thermoc... |
| Vc | 0.473 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [278.97; 342.37] | J/mol×K | [535.69; 750.72] |
|
| Cp,gas | 278.97 | J/mol×K | 535.69 | Joback Calculated Property |
| Cp,gas | 291.01 | J/mol×K | 571.53 | Joback Calculated Property |
| Cp,gas | 302.48 | J/mol×K | 607.37 | Joback Calculated Property |
| Cp,gas | 313.35 | J/mol×K | 643.20 | Joback Calculated Property |
| Cp,gas | 323.62 | J/mol×K | 679.04 | Joback Calculated Property |
| Cp,gas | 333.30 | J/mol×K | 714.88 | Joback Calculated Property |
| Cp,gas | 342.37 | J/mol×K | 750.72 | Joback Calculated Property |
| η | [0.0001861; 0.0013483] | Pa×s | [324.52; 535.69] |
|
| η | 0.0013483 | Pa×s | 324.52 | Joback Calculated Property |
| η | 0.0008247 | Pa×s | 359.72 | Joback Calculated Property |
| η | 0.0005507 | Pa×s | 394.91 | Joback Calculated Property |
| η | 0.0003928 | Pa×s | 430.11 | Joback Calculated Property |
| η | 0.0002949 | Pa×s | 465.30 | Joback Calculated Property |
| η | 0.0002305 | Pa×s | 500.50 | Joback Calculated Property |
| η | 0.0001861 | Pa×s | 535.69 | Joback Calculated Property |
| ΔvapH | 61.10 | kJ/mol | 427.00 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-methoxy-, methyl ester.
Sources
- Crippen Method
- Thermodynamic properties of the methyl esters of p-hydroxy and p-methoxy benzoic acids
- Thermochemical Study of Methyl n-Methoxybenzoates: An Experimental and Computational Approach
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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that the value is more than 2 standard deviations away from the
property mean.