- InChI
- InChI=1S/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3
- InChI Key
- PTSSKYUSCIALKU-UHFFFAOYSA-N
- Formula
- C10H12O2
- SMILES
- COC(=O)c1ccc(C)c(C)c1
- Molecular Weight1
- 164.20
- CAS
- 38404-42-1
- Other Names
-
- 3,4-(CH3)3-C6H3-CO2CH3
- Methyl 3,4-dimethylbenzoate
- 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).
- 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).
- 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 | 868.50 | kJ/mol | NIST |
| BasG | 837.50 | kJ/mol | NIST |
| ΔfG° | -107.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -280.94 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.61 | kJ/mol | Joback Calculated Property |
| log10WS | -2.67 | Crippen Calculated Property | |
| logPoct/wat | 2.090 | Crippen Calculated Property | |
| McVol | 135.440 | ml/mol | McGowan Calculated Property |
| Pc | 2982.79 | kPa | Joback Calculated Property |
| Inp | [231.10; 1357.00] |
|
|
| Inp | 1357.00 | NIST | |
| Inp | 1352.00 | NIST | |
| Inp | 1311.00 | NIST | |
| Inp | 231.10 | NIST | |
| Tboil | 541.13 | K | Joback Calculated Property |
| Tc | 756.04 | K | Joback Calculated Property |
| Tfus | 326.08 | K | Joback Calculated Property |
| Vc | 0.511 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [299.97; 368.03] | J/mol×K | [541.13; 756.04] |
|
| Cp,gas | 299.97 | J/mol×K | 541.13 | Joback Calculated Property |
| Cp,gas | 312.92 | J/mol×K | 576.95 | Joback Calculated Property |
| Cp,gas | 325.22 | J/mol×K | 612.77 | Joback Calculated Property |
| Cp,gas | 336.88 | J/mol×K | 648.58 | Joback Calculated Property |
| Cp,gas | 347.89 | J/mol×K | 684.40 | Joback Calculated Property |
| Cp,gas | 358.27 | J/mol×K | 720.22 | Joback Calculated Property |
| Cp,gas | 368.03 | J/mol×K | 756.04 | Joback Calculated Property |
| η | [0.0002040; 0.0013513] | Pa×s | [326.08; 541.13] |
|
| η | 0.0013513 | Pa×s | 326.08 | Joback Calculated Property |
| η | 0.0008436 | Pa×s | 361.92 | Joback Calculated Property |
| η | 0.0005733 | Pa×s | 397.76 | Joback Calculated Property |
| η | 0.0004153 | Pa×s | 433.61 | Joback Calculated Property |
| η | 0.0003161 | Pa×s | 469.45 | Joback Calculated Property |
| η | 0.0002500 | Pa×s | 505.29 | Joback Calculated Property |
| η | 0.0002040 | Pa×s | 541.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,4-dimethyl-, methyl ester.
Sources
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