- InChI
- InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
- InChI Key
- IHFBPDAQLQOCBX-UHFFFAOYSA-N
- Formula
- C16H12O6
- SMILES
-
COc1c(O)cc2oc(-c3ccc(O)cc3)cc(
=O)c2c1O - Molecular Weight1
- 300.26
- CAS
- 1447-88-7
- Other Names
-
- Flavone, 4',5,7-trihydroxy-6-methoxy-
- Dinatin
- Hispidulin
- 4',5,7-Trihydroxy-6-methoxyflavone
- 6-O-Methylapigenin
- Hispedulin
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (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.
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ω | 1.0148 | Relay (... Calculated Property | |
| ΔfG° | -428.52 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -644.71 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 160.94 | kJ/mol | Relay (... Calculated Property |
| IE | 7.87 | eV | Relay (... Calculated Property |
| log10WS | -3.61 | Relay (... Calculated Property | |
| logPoct/wat | 2.585 | Crippen Calculated Property | |
| McVol | 204.540 | ml/mol | McGowan Calculated Property |
| Pc | 4123.91 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3150.60; 3150.60] |
|
|
| Inp | 3150.60 | NIST | |
| Inp | 3150.60 | NIST | |
| Tboil | 699.43 | K | Relay (... Calculated Property |
| Tc | 1076.78 | K | Relay (... Calculated Property |
| Tfus | 517.70 | K | Relay (... Calculated Property |
| Vc | 0.737 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-.
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
- McGowan Method
- NIST Webbook
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