- InChI
- InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
- InChI Key
- WJUFSDZVCOTFON-UHFFFAOYSA-N
- Formula
- C9H10O3
- SMILES
- COc1ccc(C=O)cc1OC
- Molecular Weight1
- 166.17
- CAS
- 120-14-9
- Other Names
-
- 3,4-Dimethoxybenzaldehyde
- 3,4-Dimethoxybenzenecarbonal
- 4-O-Methylvanillin
- Benzaldehyde, 3,4-dimethoxy-veratraldehyde
- Methylvanillin
- NSC 24521
- Protocatechualdehyde dimethyl ether
- Protocatechuecaldehyde dimethyl ether
- Protocatechuic aldehyde dimethyl ether
- Vanillin methyl ether
- Veratral
- Veratraldehyde
- Veratric aldehyde
- Veratrum aldehyde
- Veratryl aldehyde
- p-Veratric aldehyde
- 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).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 16.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.57 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.16 | Aq. Solubility Prediction | |
| logPoct/wat | 1.516 | Crippen Calculated Property | |
| McVol | 127.220 | ml/mol | McGowan Calculated Property |
| Inp | [1419.00; 1427.00] |
|
|
| Inp | 1427.00 | NIST | |
| Inp | 1425.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1423.00 | NIST | |
| Inp | 1423.00 | NIST | |
| Inp | 1427.00 | NIST | |
| Inp | 1419.00 | NIST | |
| Inp | 1427.00 | NIST | |
| Inp | 1422.00 | NIST | |
| I | [2400.00; 2420.00] |
|
|
| I | 2400.00 | NIST | |
| I | 2420.00 | NIST | |
| I | 2417.00 | NIST | |
| I | 2405.00 | NIST | |
| I | 2409.00 | NIST | |
| I | 2417.00 | NIST | |
| Tboil | 554.20 | K | NIST |
| Tc | 762.06 | K | Relay (1.0) Calculated Property |
| Tfus | 316.65 | K | Aq. Solubility Prediction |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation 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 | 20.30 | kJ/mol | 317.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 446.70 | K | 2.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [179.97; 386.82] | 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 | 5.18000e+01 | |||
| Coefficient B | 5.09040e-01 | |||
| Coefficient C | -1.33920e-04 | |||
| Coefficient D | -4.01000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 179.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 213.35 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 244.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 273.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 299.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 322.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 343.16 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 360.82 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 375.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 386.82 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0014102; 0.0002111] | Pa×s | [316.65; 522.67] |
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 | -1.13820e+01 | |||
| Coefficient B | 1.52559e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 316.65 | |||
| Temperature range, max. | 522.67 | |||
| η | 0.0014102 | Pa×s | 316.65 | Calculated Property |
| η | 0.0010191 | Pa×s | 339.54 | Calculated Property |
| η | 0.0007673 | Pa×s | 362.43 | Calculated Property |
| η | 0.0005975 | Pa×s | 385.32 | Calculated Property |
| η | 0.0004786 | Pa×s | 408.22 | Calculated Property |
| η | 0.0003924 | Pa×s | 431.11 | Calculated Property |
| η | 0.0003283 | Pa×s | 454.00 | Calculated Property |
| η | 0.0002794 | Pa×s | 476.89 | Calculated Property |
| η | 0.0002413 | Pa×s | 499.78 | Calculated Property |
| η | 0.0002111 | Pa×s | 522.67 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzaldehyde, 3,4-dimethoxy-.
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
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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