- InChI
- InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
- InChI Key
- XHQZJYCNDZAGLW-UHFFFAOYSA-N
- Formula
- C8H8O3
- SMILES
- COc1cccc(C(=O)O)c1
- Molecular Weight1
- 152.15
- CAS
- 586-38-9
- Other Names
-
- 3-methoxybenzoic acid
- m-Methoxybenzoic acid
- m-anisic acid
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (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).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.7056 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -3737.91 ± 0.60 | kJ/mol | NIST |
| ΔfG° | -329.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -446.10 ± 0.80 | kJ/mol | NIST |
| ΔfH°solid | -553.50 ± 1.20 | kJ/mol | NIST |
| ΔfusH° | 21.90 | kJ/mol | Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods |
| ΔsubH° | [107.40; 114.70] | kJ/mol |
|
| ΔsubH° | 114.70 ± 0.80 | kJ/mol | NIST |
| ΔsubH° | 107.50 ± 0.40 | kJ/mol | NIST |
| ΔsubH° | 107.40 | kJ/mol | NIST |
| ΔvapH° | 95.00 | kJ/mol | NIST |
| IE | 9.10 ± 0.20 | eV | NIST |
| log10WS | -2.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.393 | Crippen Calculated Property | |
| McVol | 113.130 | ml/mol | McGowan Calculated Property |
| Pc | 3916.03 | kPa | Joback Calculated Property |
| Inp | [1404.00; 1413.00] |
|
|
| Inp | 1404.00 | NIST | |
| Inp | 1413.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Tboil | 557.99 | K | Relay (1.0) Calculated Property |
| Tc | 776.90 | K | Relay (1.0) Calculated Property |
| Tfus | 379.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.413 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 24.90 | kJ/mol | 378.70 | NIST |
| ΔsubH | 107.40 ± 0.40 | kJ/mol | 318.12 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 444.20 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [149.51; 339.77] | 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 | 6.11000e+00 | |||
| Coefficient B | 6.13020e-01 | |||
| Coefficient C | -3.37160e-04 | |||
| Coefficient D | 5.78000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 149.51 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 183.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 213.58 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 240.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 263.97 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 284.50 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 302.16 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 317.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 329.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 339.77 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011879; 0.0002199] | Pa×s | [379.15; 566.04] |
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 | -1.18441e+01 | |||
| Coefficient B | 1.93691e+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. | 379.15 | |||
| Temperature range, max. | 566.04 | |||
| η | 0.0011879 | Pa×s | 379.15 | Calculated Property |
| η | 0.0009111 | Pa×s | 399.92 | Calculated Property |
| η | 0.0007174 | Pa×s | 420.68 | Calculated Property |
| η | 0.0005777 | Pa×s | 441.45 | Calculated Property |
| η | 0.0004743 | Pa×s | 462.21 | Calculated Property |
| η | 0.0003961 | Pa×s | 482.98 | Calculated Property |
| η | 0.0003358 | Pa×s | 503.74 | Calculated Property |
| η | 0.0002884 | Pa×s | 524.51 | Calculated Property |
| η | 0.0002505 | Pa×s | 545.27 | Calculated Property |
| η | 0.0002199 | Pa×s | 566.04 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-methoxy-.
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
- Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
- Joback Method
- McGowan Method
- NIST Webbook
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