- InChI
- InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
- InChI Key
- DFYRUELUNQRZTB-UHFFFAOYSA-N
- Formula
- C9H10O3
- SMILES
- COc1cc(C(C)=O)ccc1O
- Molecular Weight1
- 166.17
- CAS
- 498-02-2
- Other Names
-
- Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-
- Acetophenone, 4'-hydroxy-3'-methoxy-
- Acetoguaiacon
- Acetoguaiacone
- Acetovanillone
- Acetovanilone
- Acetovanyllon
- Apocynine
- 1-(4-Hydroxy-3-methoxyphenyl)ethanone
- 3-Methoxy-4-hydroxyacetophenone
- 4-Acetyl-2-methoxyphenol
- 4-Hydroxy-3-methoxyacetophenone
- 4-Hydroxy-3-methoxyphenyl methyl ketone
- 4'-Hydroxy-3'-methoxyacetophenone
- 3-Metoksy-4-hydroksyacetofenon
- 2-Methoxy-4-acetylphenol
- 3'-Methoxy-4'-hydroxyacetophenone
- 4-Acetylguaiacol
- 4-Hydroxy-3-methoxyphenyl methyl keton
- Phenol, 4-acetyl-2-methoxy
- NSC 209524
- 1-(4-Hydroxy-3-methoxyphenyl)-ethanone (acetovanillone)
- -Acetylguaiacol
- 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.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -260.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -426.14 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.74 | kJ/mol | Joback Calculated Property |
| log10WS | -1.80 | Crippen Calculated Property | |
| logPoct/wat | 1.603 | Crippen Calculated Property | |
| McVol | 127.220 | ml/mol | McGowan Calculated Property |
| Pc | 4051.80 | kPa | Joback Calculated Property |
| Inp | [1447.00; 1539.00] |
|
|
| Inp | 1503.00 | NIST | |
| Inp | 1447.00 | NIST | |
| Inp | 1480.00 | NIST | |
| Inp | 1491.00 | NIST | |
| Inp | 1496.00 | NIST | |
| Inp | 1498.70 | NIST | |
| Inp | Outlier 1539.00 | NIST | |
| Inp | 1498.00 | NIST | |
| Inp | Outlier 1539.00 | NIST | |
| Inp | 1484.00 | NIST | |
| Inp | 1497.00 | NIST | |
| Inp | 1485.00 | NIST | |
| Inp | 1487.00 | NIST | |
| Inp | 1490.00 | NIST | |
| Inp | 1491.00 | NIST | |
| Inp | 1483.00 | NIST | |
| Inp | 1482.00 | NIST | |
| Inp | 1447.00 | NIST | |
| I | [2606.00; 2676.00] |
|
|
| I | 2676.00 | NIST | |
| I | 2620.00 | NIST | |
| I | 2620.00 | NIST | |
| I | 2667.00 | NIST | |
| I | 2606.00 | NIST | |
| I | 2664.00 | NIST | |
| I | 2640.00 | NIST | |
| I | 2638.00 | NIST | |
| I | 2640.00 | NIST | |
| I | 2667.00 | NIST | |
| I | 2664.00 | NIST | |
| I | 2664.00 | NIST | |
| I | 2623.00 | NIST | |
| I | 2637.00 | NIST | |
| I | 2626.00 | NIST | |
| I | 2640.00 | NIST | |
| Tboil | 570.70 | K | NIST |
| Tc | 822.63 | K | Joback Calculated Property |
| Tfus | 414.01 | K | Joback Calculated Property |
| Vc | 0.421 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [302.95; 359.45] | J/mol×K | [593.89; 822.63] |
|
| Cp,gas | 302.95 | J/mol×K | 593.89 | Joback Calculated Property |
| Cp,gas | 313.95 | J/mol×K | 632.01 | Joback Calculated Property |
| Cp,gas | 324.24 | J/mol×K | 670.14 | Joback Calculated Property |
| Cp,gas | 333.88 | J/mol×K | 708.26 | Joback Calculated Property |
| Cp,gas | 342.92 | J/mol×K | 746.38 | Joback Calculated Property |
| Cp,gas | 351.43 | J/mol×K | 784.51 | Joback Calculated Property |
| Cp,gas | 359.45 | J/mol×K | 822.63 | Joback Calculated Property |
| η | [0.0000381; 0.0007214] | Pa×s | [414.01; 593.89] |
|
| η | 0.0007214 | Pa×s | 414.01 | Joback Calculated Property |
| η | 0.0003744 | Pa×s | 443.99 | Joback Calculated Property |
| η | 0.0002111 | Pa×s | 473.97 | Joback Calculated Property |
| η | 0.0001274 | Pa×s | 503.95 | Joback Calculated Property |
| η | 0.0000814 | Pa×s | 533.93 | Joback Calculated Property |
| η | 0.0000546 | Pa×s | 563.91 | Joback Calculated Property |
| η | 0.0000381 | Pa×s | 593.89 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 537.20 | K | 2.30 | NIST |
Similar Compounds
Find more compounds similar to Apocynin.
Sources
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