- InChI
- InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
- InChI Key
- ZEYHEAKUIGZSGI-UHFFFAOYSA-N
- Formula
- C8H8O3
- SMILES
- COc1ccc(C(=O)O)cc1
- Molecular Weight1
- 152.15
- CAS
- 100-09-4
- Other Names
-
- 4-Anisic acid
- 4-Methoxybenzoic acid
- Anisic acid, para
- Draconic acid
- Kyselina 4-methoxybenzoova
- p-Anisic acid
- p-Methoxybenzoic acid
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Psub : Sublimation pressure (kPa).
- Inp : Non-polar retention indices.
- S°gas : Molar entropy at standard conditions (J/mol×K).
- 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 |
|---|---|---|---|
| ΔcH°solid | -3729.71 ± 0.75 | kJ/mol | NIST |
| ΔfG° | -251.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -451.90 ± 1.40 | kJ/mol | NIST |
| ΔfH°solid | -561.70 ± 1.30 | kJ/mol | NIST |
| ΔfusH° | 28.97 | kJ/mol | Thermod... |
| ΔsubH° | [109.80; 111.60] | kJ/mol |
|
| ΔsubH° | 111.60 ± 0.60 | kJ/mol | NIST |
| ΔsubH° | 109.80 ± 0.60 | kJ/mol | NIST |
| ΔsubH° | 109.80 | kJ/mol | NIST |
| ΔvapH° | 92.00 | kJ/mol | NIST |
| IE | 9.00 ± 0.20 | eV | NIST |
| log10WS | -2.46 | Aq. Sol... | |
| logPoct/wat | 1.393 | Crippen Calculated Property | |
| McVol | 113.130 | ml/mol | McGowan Calculated Property |
| Pc | 4260.71 | kPa | Joback Calculated Property |
| Inp | [1396.00; 1453.00] |
|
|
| Inp | 1441.00 | NIST | |
| Inp | 1451.00 | NIST | |
| Inp | 1453.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1453.00 | NIST | |
| S°gas | 413.00 | J/mol×K | NIST |
| Tboil | 582.57 | K | Joback Calculated Property |
| Tc | 787.82 | K | Joback Calculated Property |
| Tfus | [456.15; 457.80] | K |
|
| Tfus | 457.57 | K | Aq. Sol... |
| Tfus | 456.15 ± 1.00 | K | NIST |
| Tfus | 456.75 ± 0.20 | K | NIST |
| Tfus | 457.80 ± 0.50 | K | NIST |
| Tfus | 457.00 ± 1.00 | K | NIST |
| Vc | 0.418 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [257.47; 305.30] | J/mol×K | [582.57; 787.82] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 260 270 280 290 300 310 600 650 700 750 | ||||
| Cp,gas | 257.47 | J/mol×K | 582.57 | Joback Calculated Property |
| Cp,gas | 266.70 | J/mol×K | 616.78 | Joback Calculated Property |
| Cp,gas | 275.42 | J/mol×K | 650.99 | Joback Calculated Property |
| Cp,gas | 283.63 | J/mol×K | 685.20 | Joback Calculated Property |
| Cp,gas | 291.34 | J/mol×K | 719.41 | Joback Calculated Property |
| Cp,gas | 298.56 | J/mol×K | 753.62 | Joback Calculated Property |
| Cp,gas | 305.30 | J/mol×K | 787.82 | Joback Calculated Property |
| Cp,solid | 205.00 | J/mol×K | 323.00 | NIST |
| η | [0.0000920; 0.0031310] | Pa×s | [351.84; 582.57] |
|
|
T(K) Dynamic viscosity (Pa×s) 0 5.00e-4 1.00e-3 1.50e-3 2.00e-3 2.50e-3 3.00e-3 400 500 | ||||
| η | 0.0031310 | Pa×s | 351.84 | Joback Calculated Property |
| η | 0.0013019 | Pa×s | 390.30 | Joback Calculated Property |
| η | 0.0006336 | Pa×s | 428.75 | Joback Calculated Property |
| η | 0.0003472 | Pa×s | 467.20 | Joback Calculated Property |
| η | 0.0002085 | Pa×s | 505.66 | Joback Calculated Property |
| η | 0.0001345 | Pa×s | 544.12 | Joback Calculated Property |
| η | 0.0000920 | Pa×s | 582.57 | Joback Calculated Property |
| ΔfusH | [28.33; 29.90] | kJ/mol | [455.60; 457.80] |
|
| ΔfusH | 29.90 | kJ/mol | 455.60 | NIST |
| ΔfusH | 28.33 | kJ/mol | 456.70 | NIST |
| ΔfusH | 28.40 | kJ/mol | 457.80 | NIST |
| ΔsubH | 109.80 ± 0.60 | kJ/mol | 334.61 | NIST |
| Psub | [1.17e-03; 0.05] | kPa | [363.30; 406.20] |
|
|
T(K) Sublimation pressure (kPa) 0 0.01 0.02 0.03 0.04 0.05 370 380 390 400 | ||||
| Psub | 1.17e-03 | kPa | 363.30 | Benzoic... |
| Psub | 1.90e-03 | kPa | 368.20 | Benzoic... |
| Psub | 3.53e-03 | kPa | 374.90 | Benzoic... |
| Psub | 7.53e-03 | kPa | 383.20 | Benzoic... |
| Psub | 8.50e-03 | kPa | 384.50 | Benzoic... |
| Psub | 0.01 | kPa | 388.30 | Benzoic... |
| Psub | 0.02 | kPa | 391.10 | Benzoic... |
| Psub | 0.02 | kPa | 394.20 | Benzoic... |
| Psub | 0.03 | kPa | 397.20 | Benzoic... |
| Psub | 0.03 | kPa | 400.30 | Benzoic... |
| Psub | 0.04 | kPa | 403.40 | Benzoic... |
| Psub | 0.05 | kPa | 406.20 | Benzoic... |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-methoxy-.
Sources
- Crippen Method
- Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
- Thermodynamic Study of 4-n-Alkyloxybenzoic Acids
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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