- InChI
- InChI=1S/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H3
- InChI Key
- PEVXENGLERTHJE-UHFFFAOYSA-N
- Formula
- C10H12O2
- SMILES
- COC(=O)c1cc(C)cc(C)c1
- Molecular Weight1
- 164.20
- CAS
- 25081-39-4
- Other Names
-
- 3,5-(CH3)2-C6H3-COOCH3
- Methyl 3,5-dimethylbenzoate
- 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.
- 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 |
|---|---|---|---|
| ω | 0.5372 | Relay (1.0) Calculated Property | |
| PAff | 864.30 | kJ/mol | NIST |
| BasG | 833.40 | kJ/mol | NIST |
| ΔfG° | -183.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -342.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.090 | Crippen Calculated Property | |
| McVol | 135.440 | ml/mol | McGowan Calculated Property |
| Pc | 2853.57 | kPa | Joback Calculated Property |
| Inp | [224.31; 224.31] |
|
|
| Inp | 224.31 | NIST | |
| Inp | 224.31 | NIST | |
| Tboil | 505.41 | K | Relay (1.0) Calculated Property |
| Tc | 715.77 | K | Relay (1.0) Calculated Property |
| Tfus | 305.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.503 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [181.80; 418.74] | 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 | 1.39000e+01 | |||
| Coefficient B | 7.01160e-01 | |||
| Coefficient C | -3.22720e-04 | |||
| Coefficient D | 2.64000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 181.80 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 222.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 259.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 293.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 322.78 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 348.83 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 371.37 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 390.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 406.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 418.74 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015961; 0.0001956] | Pa×s | [305.15; 514.85] |
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 | -1.15939e+01 | |||
| Coefficient B | 1.57266e+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. | 305.15 | |||
| Temperature range, max. | 514.85 | |||
| η | 0.0015961 | Pa×s | 305.15 | Calculated Property |
| η | 0.0011074 | Pa×s | 328.45 | Calculated Property |
| η | 0.0008064 | Pa×s | 351.75 | Calculated Property |
| η | 0.0006108 | Pa×s | 375.05 | Calculated Property |
| η | 0.0004780 | Pa×s | 398.35 | Calculated Property |
| η | 0.0003843 | Pa×s | 421.65 | Calculated Property |
| η | 0.0003161 | Pa×s | 444.95 | Calculated Property |
| η | 0.0002651 | Pa×s | 468.25 | Calculated Property |
| η | 0.0002261 | Pa×s | 491.55 | Calculated Property |
| η | 0.0001956 | Pa×s | 514.85 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,5-dimethyl-, methyl ester.
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
- Joback Method
- McGowan Method
- NIST Webbook
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