- InChI
- InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,31H,6-7,9,11,13-14H2,1-5H3
- InChI Key
- PHEOVVDXTQVHAZ-UHFFFAOYSA-N
- Formula
- C26H36O6
- SMILES
-
CC(C)(C)C(=O)OCC(=O)C1(O)CCC2C
3CCC4=CC(=O)C=CC4(C)C3C(O)CC21 C - Molecular Weight1
- 444.57
- 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).
- 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° | -395.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1039.07 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 123.06 | kJ/mol | Joback Calculated Property |
| log10WS | -4.58 | Aq. Sol... | |
| logPoct/wat | 3.155 | Crippen Calculated Property | |
| McVol | 347.480 | ml/mol | McGowan Calculated Property |
| Pc | 1446.83 | kPa | Joback Calculated Property |
| Tboil | 1211.71 | K | Joback Calculated Property |
| Tc | 1485.49 | K | Joback Calculated Property |
| Tfus | 824.33 | K | Joback Calculated Property |
| Vc | 1.306 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1515.50; 1978.75] | J/mol×K | [1211.71; 1485.49] | 
|
| Cp,gas | 1515.50 | J/mol×K | 1211.71 | Joback Calculated Property |
| Cp,gas | 1574.99 | J/mol×K | 1257.34 | Joback Calculated Property |
| Cp,gas | 1640.62 | J/mol×K | 1302.97 | Joback Calculated Property |
| Cp,gas | 1713.10 | J/mol×K | 1348.60 | Joback Calculated Property |
| Cp,gas | 1793.14 | J/mol×K | 1394.23 | Joback Calculated Property |
| Cp,gas | 1881.46 | J/mol×K | 1439.86 | Joback Calculated Property |
| Cp,gas | 1978.75 | J/mol×K | 1485.49 | Joback Calculated Property |
Similar Compounds
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Sources
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