- InChI
- InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3
- InChI Key
- LYDZCXVWCFJAKQ-UHFFFAOYSA-N
- Formula
- C26H30O4
- SMILES
-
COc1cc(O)c(C(=O)C2C(CC=C(C)C)C
(C)=CCC2c2ccccc2)c(O)c1 - Molecular Weight1
- 406.51
- CAS
- 89837-52-5
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -58.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -550.42 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 58.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 114.67 | kJ/mol | Joback Calculated Property |
| log10WS | -6.65 | Crippen Calculated Property | |
| logPoct/wat | 6.012 | Crippen Calculated Property | |
| McVol | 329.400 | ml/mol | McGowan Calculated Property |
| Pc | 1592.35 | kPa | Joback Calculated Property |
| Inp | [3191.10; 3191.10] |
|
|
| Inp | 3191.10 | NIST | |
| Inp | 3191.10 | NIST | |
| Tboil | 1108.54 | K | Joback Calculated Property |
| Tc | 1368.37 | K | Joback Calculated Property |
| Tfus | 736.88 | K | Joback Calculated Property |
| Vc | 1.129 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1156.54; 1279.26] | J/mol×K | [1108.54; 1368.37] |
|
| Cp,gas | 1156.54 | J/mol×K | 1108.54 | Joback Calculated Property |
| Cp,gas | 1176.07 | J/mol×K | 1151.85 | Joback Calculated Property |
| Cp,gas | 1195.63 | J/mol×K | 1195.15 | Joback Calculated Property |
| Cp,gas | 1215.48 | J/mol×K | 1238.46 | Joback Calculated Property |
| Cp,gas | 1235.88 | J/mol×K | 1281.76 | Joback Calculated Property |
| Cp,gas | 1257.05 | J/mol×K | 1325.07 | Joback Calculated Property |
| Cp,gas | 1279.26 | J/mol×K | 1368.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Panduratin A.
Sources
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