- 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 ester of p-Methoxybenzoic acid
- Methyl p-anisate
- Methyl p-methoxybenzoate
- NSC 7324
- methyl 4-methoxybenzoate
- methyl anisate
- p-Methoxybenzoic acid methyl ester
- p-anisic acid, methyl ester
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5662 | Relay (1.0) Calculated Property | |
| PAff | 870.60 | kJ/mol | NIST |
| BasG | 839.60 | kJ/mol | NIST |
| ΔfH°gas | -433.00 | kJ/mol | NIST |
| ΔfH°solid | -520.90 ± 1.60 | kJ/mol | NIST |
| ΔfusH° | 18.80 | kJ/mol | Thermodynamic properties of the methyl esters of p-hydroxy and p-methoxy benzoic acids |
| ΔsubH° | [87.90; 87.90] | kJ/mol |
|
| ΔsubH° | 87.90 ± 6.30 | kJ/mol | NIST |
| ΔsubH° | 87.90 | kJ/mol | NIST |
| ΔvapH° | 73.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.24; 8.43] | eV |
|
| IE | 8.24 | eV | NIST |
| IE | 8.43 ± 0.04 | eV | NIST |
| log10WS | -1.81 | Aq. Solubility Prediction | |
| logPoct/wat | 1.482 | Crippen Calculated Property | |
| McVol | 127.220 | ml/mol | McGowan Calculated Property |
| Pc | 3163.27 | 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 | 1376.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1320.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1358.00 | 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 | 723.25 | K | Relay (1.0) Calculated Property |
| Tfus | 322.82 | K | Aq. Solubility Prediction |
| Ttriple | 321.22 | K | Thermochemical Study of Methyl n-Methoxybenzoates: An Experimental and Computational Approach |
| Vc | 0.474 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 61.10 | kJ/mol | 427.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [173.44; 388.69] | 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 | 2.60100e+01 | |||
| Coefficient B | 6.02440e-01 | |||
| Coefficient C | -2.24360e-04 | |||
| Coefficient D | -1.54000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 173.44 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 210.38 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 244.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 274.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 302.14 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 326.22 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 346.96 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 364.32 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 378.25 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 388.69 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011756; 0.0001785] | Pa×s | [322.82; 511.09] |
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 | -1.18630e+01 | |||
| Coefficient B | 1.65185e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 322.82 | |||
| Temperature range, max. | 511.09 | |||
| η | 0.0011756 | Pa×s | 322.82 | Calculated Property |
| η | 0.0008610 | Pa×s | 343.74 | Calculated Property |
| η | 0.0006536 | Pa×s | 364.66 | Calculated Property |
| η | 0.0005112 | Pa×s | 385.58 | Calculated Property |
| η | 0.0004100 | Pa×s | 406.49 | Calculated Property |
| η | 0.0003361 | Pa×s | 427.41 | Calculated Property |
| η | 0.0002806 | Pa×s | 448.33 | Calculated Property |
| η | 0.0002381 | Pa×s | 469.25 | Calculated Property |
| η | 0.0002049 | Pa×s | 490.17 | Calculated Property |
| η | 0.0001785 | Pa×s | 511.09 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-methoxy-, methyl ester.
Sources
- Cheméo Relay (1.0)
- 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
These property values are available through the Cheméo API. A free account gives you an access key.