- InChI
- InChI=1S/C31H46O11/c1-16-13-29-15-30(16,39-8)11-9-18(29)31-12-10-19(28(2,27(33)42-31)24(31)20(29)25(32)38-7)41-26-23(37-6)22(36-5)21(35-4)17(40-26)14-34-3/h17-24,26H,1,9-15H2,2-8H3/t17-,18-,19-,20-,21-,22+,23-,24-,26+,28-,29+,30+,31-/m0/s1
- InChI Key
- IMGCILBAQGOKMI-YKCBFNPQSA-N
- Formula
- C31H46O11
- SMILES
-
C=C1CC23CC1(OC)CCC2C12CCC(OC4O
C(COC)C(OC)C(OC)C4OC)C(C)(C(=O )O1)C2C3C(=O)OC - Molecular Weight1
- 594.69
- 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 | 0.8456 | Relay (... Calculated Property | |
| ΔfG° | -667.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1726.47 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 60.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 148.05 | kJ/mol | Relay (... Calculated Property |
| IE | 8.53 | eV | Relay (... Calculated Property |
| log10WS | -2.99 | Relay (... Calculated Property | |
| logPoct/wat | 2.434 | Crippen Calculated Property | |
| McVol | 434.160 | ml/mol | McGowan Calculated Property |
| Pc | 885.77 | kPa | Joback Calculated Property |
| Inp | [3625.00; 3625.00] |
|
|
| Inp | 3625.00 | NIST | |
| Inp | 3625.00 | NIST | |
| Tboil | 780.39 | K | Relay (... Calculated Property |
| Tc | 1100.49 | K | Relay (... Calculated Property |
| Tfus | 401.51 | K | Relay (... Calculated Property |
| Vc | 1.638 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [2057.50; 2667.51] | J/mol×K | [1270.43; 1560.31] |
|
| Cp,gas | 2057.50 | J/mol×K | 1270.43 | Joback Calculated Property |
| Cp,gas | 2137.72 | J/mol×K | 1318.74 | Joback Calculated Property |
| Cp,gas | 2225.40 | J/mol×K | 1367.06 | Joback Calculated Property |
| Cp,gas | 2321.37 | J/mol×K | 1415.37 | Joback Calculated Property |
| Cp,gas | 2426.48 | J/mol×K | 1463.68 | Joback Calculated Property |
| Cp,gas | 2541.58 | J/mol×K | 1512.00 | Joback Calculated Property |
| Cp,gas | 2667.51 | J/mol×K | 1560.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-epi-GA1-3«alpha»-O-glucoside, permethylated.
Sources
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