- InChI
- InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
- InChI Key
- LKUDPHPHKOZXCD-UHFFFAOYSA-N
- Formula
- C9H12O3
- SMILES
- COc1cc(OC)cc(OC)c1
- Molecular Weight1
- 168.19
- CAS
- 621-23-8
- Other Names
-
- 1,3,5-Trimethoxybenzene
- 1,3,5-Trimethyoxybenzene
- O,O,O-1,3,5-trimethylresorcinol
- Phloroglucinol trimethyl ether
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 926.70 | kJ/mol | NIST |
| BasG | 898.20 | kJ/mol | NIST |
| ΔfH°gas | -380.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.89 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 100.60 ± 1.90 | kJ/mol | NIST |
| ΔvapH° | 68.20 ± 2.00 | kJ/mol | NIST |
| IE | 7.96 | eV | NIST |
| log10WS | -2.68 | Aq. Solubility Prediction | |
| logPoct/wat | 1.712 | Crippen Calculated Property | |
| McVol | 131.520 | ml/mol | McGowan Calculated Property |
| Pc | 2979.54 | kPa | Joback Calculated Property |
| Inp | [1405.00; 1418.30] |
|
|
| Inp | 1405.00 | NIST | |
| Inp | 1418.30 | NIST | |
| Inp | 1418.30 | NIST | |
| I | [2172.00; 2172.00] |
|
|
| I | 2172.00 | NIST | |
| I | 2172.00 | NIST | |
| Tboil | 528.70 | K | NIST |
| Tc | 711.93 | K | Relay (1.0) Calculated Property |
| Tfus | 326.32 | K | Aq. Solubility Prediction |
Cheméo can also estimate Critical Volume, 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 |
|---|---|---|---|---|
| ΔsubH | 116.00 ± 1.90 | kJ/mol | 375.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.46; 414.54] | 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 | 6.59000e+01 | |||
| Coefficient B | 4.71360e-01 | |||
| Coefficient C | -2.99200e-05 | |||
| Coefficient D | -9.28000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 224.80 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 257.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 288.16 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 316.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 342.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 365.50 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 385.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 401.82 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 414.54 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006736; 0.0001430] | Pa×s | [326.32; 500.18] |
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 | -1.17619e+01 | |||
| Coefficient B | 1.45505e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 326.32 | |||
| Temperature range, max. | 500.18 | |||
| η | 0.0006736 | Pa×s | 326.32 | Calculated Property |
| η | 0.0005250 | Pa×s | 345.64 | Calculated Property |
| η | 0.0004201 | Pa×s | 364.96 | Calculated Property |
| η | 0.0003438 | Pa×s | 384.27 | Calculated Property |
| η | 0.0002868 | Pa×s | 403.59 | Calculated Property |
| η | 0.0002433 | Pa×s | 422.91 | Calculated Property |
| η | 0.0002093 | Pa×s | 442.23 | Calculated Property |
| η | 0.0001824 | Pa×s | 461.55 | Calculated Property |
| η | 0.0001607 | Pa×s | 480.86 | Calculated Property |
| η | 0.0001430 | Pa×s | 500.18 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,3,5-trimethoxy-.
Mixtures
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Construction of solid liquid phase diagrams in ternary systems by titration calorimetry
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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