- InChI
- InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3
- InChI Key
- YKUCHDXIBAQWSF-UHFFFAOYSA-N
- Formula
- C8H8O3
- SMILES
- COC(=O)c1cccc(O)c1
- Molecular Weight1
- 152.15
- CAS
- 19438-10-9
- Other Names
-
- 3-(Methoxycarbonyl)phenol
- 3-HO-C6H4-COOCH3
- 3-hydroxybenzoic acid methyl ester
- Benzoic acid, m-hydroxy-, methyl ester
- Methyl m-oxybenzoate
- NSC 40536
- m-Carbomethoxyphenol
- m-hydroxybenzoic acid methyl ester
- methyl 3-hydroxybenzoate
- methyl m-hydroxybenzoate
- 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).
- 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).
- 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).
- 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 | 0.6075 | Relay (1.0) Calculated Property | |
| PAff | 850.00 | kJ/mol | NIST |
| BasG | 819.10 | kJ/mol | NIST |
| ΔfG° | -336.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -442.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.37 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.179 | Crippen Calculated Property | |
| McVol | 113.130 | ml/mol | McGowan Calculated Property |
| Pc | 4438.52 | kPa | Joback Calculated Property |
| Inp | [1365.00; 1429.00] |
|
|
| Inp | 1389.00 | NIST | |
| Inp | 1415.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1365.00 | NIST | |
| Inp | 1429.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1415.00 | NIST | |
| I | 2012.00 | NIST | |
| Tboil | 540.20 | K | Relay (1.0) Calculated Property |
| Tc | 751.36 | K | Relay (1.0) Calculated Property |
| Tfus | 344.25 | K | Experimental and theoretical study of methyl n-hydroxybenzoates |
| Vc | 0.396 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 553.20 | K | 94.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [151.16; 344.06] | 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 | -2.18000e+01 | |||
| Coefficient B | 7.84720e-01 | |||
| Coefficient C | -6.04360e-04 | |||
| Coefficient D | 1.85500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 151.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 188.39 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 220.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 247.48 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 270.52 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 289.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 306.50 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 320.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 332.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 344.06 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0039198; 0.0000546] | Pa×s | [344.25; 544.54] |
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 | -1.71601e+01 | |||
| Coefficient B | 3.99964e+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. | 344.25 | |||
| Temperature range, max. | 544.54 | |||
| η | 0.0039198 | Pa×s | 344.25 | Calculated Property |
| η | 0.0019358 | Pa×s | 366.50 | Calculated Property |
| η | 0.0010365 | Pa×s | 388.76 | Calculated Property |
| η | 0.0005938 | Pa×s | 411.01 | Calculated Property |
| η | 0.0003602 | Pa×s | 433.27 | Calculated Property |
| η | 0.0002294 | Pa×s | 455.52 | Calculated Property |
| η | 0.0001524 | Pa×s | 477.78 | Calculated Property |
| η | 0.0001050 | Pa×s | 500.03 | Calculated Property |
| η | 0.0000747 | Pa×s | 522.29 | Calculated Property |
| η | 0.0000546 | Pa×s | 544.54 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-hydroxy-, methyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Experimental and theoretical study of methyl n-hydroxybenzoates
- Joback Method
- McGowan Method
- NIST Webbook
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