- InChI
- InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
- InChI Key
- FBUBVLUPUDBFME-UHFFFAOYSA-N
- Formula
- C10H12O4
- SMILES
- COc1cc(O)c(C(C)=O)c(OC)c1
- Molecular Weight1
- 196.20
- CAS
- 90-24-4
- Other Names
-
- 1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one
- 1-Acetyl-2-hydroxy-4,6-dimethoxybenzene
- 2'-Hydroxy-4',6'-dimethoxyacetophenone
- 2,4-Di-O-methylphloroacetophenone
- 2-Acetyl-3,5-dimethoxyphenol
- 2-Hydroxy-4,6-dimethoxyacetophenone
- 2-Hydroxyl-4,6-dimethoxy-acetophenone
- 4,6-Dimethoxy-2-hydroxyacetophenone
- Acetophenone, 2'-hydroxy-4',6'-dimethoxy-
- Brevifolin
- Brevifolin (Zanthoxylum)
- Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-
- NSC 17392
- Phloracetophenone dimethyl ether
- Phloroacetophenone 2,4-dimethyl ether
- Phloroacetophenone, dimethyl ether
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 24.68 | kJ/mol | Joback Calculated Property |
| logPoct/wat | 1.612 | Crippen Calculated Property | |
| McVol | 147.180 | ml/mol | McGowan Calculated Property |
| Inp | [1625.00; 1675.20] |
|
|
| Inp | 1675.20 | NIST | |
| Inp | 1625.00 | NIST | |
| Inp | 1670.00 | NIST | |
| Inp | 1667.00 | NIST | |
| Inp | 1650.00 | NIST | |
| Inp | 1675.20 | NIST | |
| Tboil | 561.54 | K | Relay (1.0) Calculated Property |
| Tfus | 355.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate 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, Ionization energy, Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [214.09; 459.07] | 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 | 3.79300e+01 | |||
| Coefficient B | 7.56160e-01 | |||
| Coefficient C | -4.32980e-04 | |||
| Coefficient D | 9.79600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 214.09 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 255.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 292.80 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 326.03 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 355.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 381.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 404.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 425.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 443.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 459.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041484; 0.0000313] | Pa×s | [355.15; 606.78] |
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 | -1.72719e+01 | |||
| Coefficient B | 4.18609e+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. | 355.15 | |||
| Temperature range, max. | 606.78 | |||
| η | 0.0041484 | Pa×s | 355.15 | Calculated Property |
| η | 0.0017551 | Pa×s | 383.11 | Calculated Property |
| η | 0.0008347 | Pa×s | 411.07 | Calculated Property |
| η | 0.0004364 | Pa×s | 439.03 | Calculated Property |
| η | 0.0002466 | Pa×s | 466.99 | Calculated Property |
| η | 0.0001486 | Pa×s | 494.94 | Calculated Property |
| η | 0.0000946 | Pa×s | 522.90 | Calculated Property |
| η | 0.0000630 | Pa×s | 550.86 | Calculated Property |
| η | 0.0000436 | Pa×s | 578.82 | Calculated Property |
| η | 0.0000313 | Pa×s | 606.78 | Calculated Property |
Similar Compounds
Find more compounds similar to Xanthoxylin.
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)
- 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
- Joback Method
- McGowan Method
- NIST Webbook
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