- InChI
- InChI=1S/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H3
- InChI Key
- WVWZECQNFWFVFW-UHFFFAOYSA-N
- Formula
- C9H10O2
- SMILES
- COC(=O)c1ccccc1C
- Molecular Weight1
- 150.17
- CAS
- 89-71-4
- Other Names
-
- o-Toluic acid, methyl ester
- Methyl o-methylbenzoate
- Methyl o-toluate
- Methyl 2-methylbenzoate
- 2-Methylbenzoic acid, methyl ester
- Methyl orthotoluate
- Methyl ester of 2-Methylbenzoic acid
- o-Toluylic 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- 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 |
|---|---|---|---|
| PAff | 858.30 | kJ/mol | NIST |
| BasG | 827.30 | kJ/mol | NIST |
| ΔfG° | -106.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -248.83 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.72 | kJ/mol | Joback Calculated Property |
| IE | [8.50; 9.10] | eV |
|
| IE | 8.60 | eV | NIST |
| IE | 8.50 | eV | NIST |
| IE | 9.10 | eV | NIST |
| log10WS | -2.19 | Crippen Calculated Property | |
| logPoct/wat | 1.782 | Crippen Calculated Property | |
| McVol | 121.350 | ml/mol | McGowan Calculated Property |
| Pc | 3380.21 | kPa | Joback Calculated Property |
| Inp | [199.05; 1181.00] |
|
|
| Inp | 1181.00 | NIST | |
| Inp | 1127.80 | NIST | |
| Inp | 1165.00 | NIST | |
| Inp | 199.05 | NIST | |
| Inp | 199.05 | NIST | |
| Inp | 1181.00 | NIST | |
| Inp | 1127.80 | NIST | |
| Inp | 1165.00 | NIST | |
| I | [1709.00; 1709.00] |
|
|
| I | 1709.00 | NIST | |
| I | 1709.00 | NIST | |
| Tboil | 480.70 | K | NIST |
| Tc | 730.64 | K | Joback Calculated Property |
| Tfus | 302.29 | K | Joback Calculated Property |
| Vc | 0.456 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [256.24; 320.16] | J/mol×K | [513.27; 730.64] |
|
| Cp,gas | 256.24 | J/mol×K | 513.27 | Joback Calculated Property |
| Cp,gas | 268.48 | J/mol×K | 549.50 | Joback Calculated Property |
| Cp,gas | 280.07 | J/mol×K | 585.73 | Joback Calculated Property |
| Cp,gas | 291.03 | J/mol×K | 621.95 | Joback Calculated Property |
| Cp,gas | 301.35 | J/mol×K | 658.18 | Joback Calculated Property |
| Cp,gas | 311.06 | J/mol×K | 694.41 | Joback Calculated Property |
| Cp,gas | 320.16 | J/mol×K | 730.64 | Joback Calculated Property |
| η | [0.0002227; 0.0017319] | Pa×s | [302.29; 513.27] |
|
| η | 0.0017319 | Pa×s | 302.29 | Joback Calculated Property |
| η | 0.0010297 | Pa×s | 337.45 | Joback Calculated Property |
| η | 0.0006754 | Pa×s | 372.62 | Joback Calculated Property |
| η | 0.0004764 | Pa×s | 407.78 | Joback Calculated Property |
| η | 0.0003552 | Pa×s | 442.94 | Joback Calculated Property |
| η | 0.0002765 | Pa×s | 478.11 | Joback Calculated Property |
| η | 0.0002227 | Pa×s | 513.27 | Joback Calculated Property |
| ΔfusH | [12.47; 12.50] | kJ/mol | [162.50; 228.80] |
|
| ΔfusH | 12.47 | kJ/mol | 162.50 | NIST |
| ΔfusH | 12.50 | kJ/mol | 228.80 | NIST |
| ΔvapH | 57.30 ± 0.20 | kJ/mol | 293.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 370.20 | K | 2.00 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-methyl-, methyl ester.
Sources
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