- InChI
- InChI=1S/C21H36O8/c1-7-21(8-2,17(22)24-11-9-15-13-26-19(3,4)28-15)18(23)25-12-10-16-14-27-20(5,6)29-16/h15-16H,7-14H2,1-6H3
- InChI Key
- IYKBQWFRUJKQLI-UHFFFAOYSA-N
- Formula
- C21H36O8
- SMILES
-
CCC(CC)(C(=O)OCCC1COC(C)(C)O1)
C(=O)OCCC1COC(C)(C)O1 - Molecular Weight1
- 416.51
- 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 | 0.8533 | Relay (... Calculated Property | |
| ΔfG° | -636.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1613.24 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 57.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.96 | kJ/mol | Relay (... Calculated Property |
| IE | 9.13 | eV | Relay (... Calculated Property |
| log10WS | -2.23 | Relay (... Calculated Property | |
| logPoct/wat | 2.962 | Crippen Calculated Property | |
| McVol | 323.390 | ml/mol | McGowan Calculated Property |
| Pc | 1298.60 | kPa | Joback Calculated Property |
| Inp | 2384.00 | NIST | |
| Tboil | 638.59 | K | Relay (... Calculated Property |
| Tc | 847.96 | K | Relay (... Calculated Property |
| Tfus | 299.91 | K | Relay (... Calculated Property |
| Vc | 1.307 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1164.99; 1319.77] | J/mol×K | [958.73; 1182.16] | 
|
| Cp,gas | 1164.99 | J/mol×K | 958.73 | Joback Calculated Property |
| Cp,gas | 1189.25 | J/mol×K | 995.97 | Joback Calculated Property |
| Cp,gas | 1213.82 | J/mol×K | 1033.21 | Joback Calculated Property |
| Cp,gas | 1238.91 | J/mol×K | 1070.44 | Joback Calculated Property |
| Cp,gas | 1264.78 | J/mol×K | 1107.68 | Joback Calculated Property |
| Cp,gas | 1291.65 | J/mol×K | 1144.92 | Joback Calculated Property |
| Cp,gas | 1319.77 | J/mol×K | 1182.16 | Joback Calculated Property |
Similar Compounds
Sources
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