- InChI
- InChI=1S/C28H54O2Si2/c1-10-26(30-32(7,8)9)25-14-13-23-22-12-11-20-19-21(29-31(4,5)6)15-17-27(20,2)24(22)16-18-28(23,25)3/h20-26H,10-19H2,1-9H3/t20-,21?,22?,23?,24?,25-,26+,27+,28+/m0/s1
- InChI Key
- FFOITQMJIMFGSD-BBEQGNITSA-N
- Formula
- C28H54O2Si2
- SMILES
-
CCC(O[Si](C)(C)C)C1CCC2C3CCC4C
C(O[Si](C)(C)C)CCC4(C)C3CCC12C - Molecular Weight1
- 478.90
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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.
- 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 | 0.6312 | Relay (1.0) Calculated Property | |
| ΔfG° | 58.98 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -841.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 106.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.495 | Crippen Calculated Property | |
| Pc | 23.44 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2783.00; 2796.00] |
|
|
| Inp | 2783.00 | NIST | |
| Inp | 2796.00 | NIST | |
| Tboil | 689.15 | K | Relay (1.0) Calculated Property |
| Tc | 937.91 | K | Relay (1.0) Calculated Property |
| Tfus | 372.23 | K | Relay (1.0) Calculated Property |
| Vc | 1.586 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Allopregnanediol TMS.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- NIST Webbook
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