- InChI
- InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3
- InChI Key
- VTCDZPUMZAZMSB-UHFFFAOYSA-N
- Formula
- C9H12O4
- SMILES
- COc1cc(O)cc(OC)c1OC
- Molecular Weight1
- 184.19
- CAS
- 642-71-7
- Other Names
-
- 3,4,5-Trimethoxyphenol
- Antiarol
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 31.94 | kJ/mol | 3,4,5-Trimethoxyphenol: A combined experimental and theoretical thermochemical investigation of its antioxidant capacity |
| IE | 8.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.418 | Crippen Calculated Property | |
| McVol | 137.390 | ml/mol | McGowan Calculated Property |
| Inp | [1599.00; 1614.00] |
|
|
| Inp | 1599.00 | NIST | |
| Inp | 1614.00 | NIST | |
| Inp | 1614.00 | NIST | |
| I | [3026.00; 3065.00] |
|
|
| I | 3049.00 | NIST | |
| I | 3044.00 | NIST | |
| I | 3049.00 | NIST | |
| I | 3060.00 | NIST | |
| I | 3060.00 | NIST | |
| I | 3065.00 | NIST | |
| I | Outlier 3026.00 | NIST | |
| I | 3060.00 | NIST | |
| Tboil | 565.64 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 31.94 | kJ/mol | 420.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [207.35; 436.96] | 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 | 5.69800e+01 | |||
| Coefficient B | 6.25960e-01 | |||
| Coefficient C | -2.86280e-04 | |||
| Coefficient D | 4.03000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 207.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 244.38 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 278.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 309.05 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 336.93 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 362.02 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 384.44 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 404.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 421.78 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 436.96 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003535; 0.0000322] | Pa×s | [421.06; 564.69] |
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 | -1.73710e+01 | |||
| Coefficient B | 3.96783e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 421.06 | |||
| Temperature range, max. | 564.69 | |||
| η | 0.0003535 | Pa×s | 421.06 | Calculated Property |
| η | 0.0002506 | Pa×s | 437.02 | Calculated Property |
| η | 0.0001820 | Pa×s | 452.98 | Calculated Property |
| η | 0.0001351 | Pa×s | 468.94 | Calculated Property |
| η | 0.0001022 | Pa×s | 484.90 | Calculated Property |
| η | 0.0000788 | Pa×s | 500.85 | Calculated Property |
| η | 0.0000617 | Pa×s | 516.81 | Calculated Property |
| η | 0.0000490 | Pa×s | 532.77 | Calculated Property |
| η | 0.0000395 | Pa×s | 548.73 | Calculated Property |
| η | 0.0000322 | Pa×s | 564.69 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 3,4,5-trimethoxy-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- 3,4,5-Trimethoxyphenol: A combined experimental and theoretical thermochemical investigation of its antioxidant capacity
- Joback Method
- McGowan Method
- NIST Webbook
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