- InChI
- InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
- InChI Key
- KLAOKWJLUQKWIF-UHFFFAOYSA-N
- Formula
- C18H16O7
- SMILES
-
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(
OC)cc3o2)cc1O - Molecular Weight1
- 344.32
- CAS
- 855-96-9
- 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 | 1.0663 | Relay (1.0) Calculated Property | |
| ΔfG° | -488.77 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -778.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 155.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.897 | Crippen Calculated Property | |
| McVol | 238.590 | ml/mol | McGowan Calculated Property |
| Pc | 2582.71 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3422.30; 3422.30] |
|
|
| Inp | 3422.30 | NIST | |
| Inp | 3422.30 | NIST | |
| Tboil | 701.95 | K | Relay (1.0) Calculated Property |
| Tc | 1059.54 | K | Relay (1.0) Calculated Property |
| Tfus | 492.96 | K | Relay (1.0) Calculated Property |
| Vc | 0.884 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Eupatorin.
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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