- InChI
- InChI=1S/C23H32O6/c1-13(2)23(26)9-8-21(3)12-18-22(4,29-18)11-17(19(21)23)28-20(25)14-6-7-15(24)16(10-14)27-5/h6-7,10,13,17-19,24,26H,8-9,11-12H2,1-5H3/t17-,18?,19+,21-,22?,23+/m0/s1
- InChI Key
- LUXHNMNHDPKHBY-UXZPXHOFSA-N
- Formula
- C23H32O6
- SMILES
-
COc1cc(C(=O)OC2CC3(C)OC3CC3(C)
CCC(O)(C(C)C)C23)ccc1O - Molecular Weight1
- 404.50
- ω : Acentric Factor.
- 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).
- 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 | 0.9484 | Relay (1.0) Calculated Property | |
| ΔfG° | -354.91 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -991.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 134.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.681 | Crippen Calculated Property | |
| McVol | 309.510 | ml/mol | McGowan Calculated Property |
| Pc | 1787.88 | kPa | Joback Calculated Property |
| Inp | 2863.00 | NIST | |
| Tboil | 667.87 | K | Relay (1.0) Calculated Property |
| Tc | 1006.37 | K | Relay (1.0) Calculated Property |
| Tfus | 394.37 | K | Relay (1.0) Calculated Property |
| Vc | 1.150 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1220.07; 1540.10] | J/mol×K | [1070.79; 1316.63] | 
|
| Cp,gas | 1220.07 | J/mol×K | 1070.79 | Joback Calculated Property |
| Cp,gas | 1261.55 | J/mol×K | 1111.76 | Joback Calculated Property |
| Cp,gas | 1307.05 | J/mol×K | 1152.74 | Joback Calculated Property |
| Cp,gas | 1357.10 | J/mol×K | 1193.71 | Joback Calculated Property |
| Cp,gas | 1412.26 | J/mol×K | 1234.69 | Joback Calculated Property |
| Cp,gas | 1473.08 | J/mol×K | 1275.66 | Joback Calculated Property |
| Cp,gas | 1540.10 | J/mol×K | 1316.63 | Joback Calculated Property |
Similar Compounds
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Sources
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