- InChI
- InChI=1S/C36H70N2O5Si5/c1-34-22-20-28(37-42-47(12,13)14)24-27(34)18-19-29-30-21-23-36(41-46(9,10)11,32(26-39-44(3,4)5)38-43-48(15,16)17)35(30,2)25-31(33(29)34)40-45(6,7)8/h20,22,24,29-31,33H,18-19,21,23,25-26H2,1-17H3/t29?,30?,31?,33?,34?,35?,36-/m1/s1
- InChI Key
- REIKNJJJDMOPBV-HUGFTRFBSA-N
- Formula
- C36H70N2O5Si5
- SMILES
-
CC12C=CC(=NO[Si](C)(C)C)C=C1CC
C1C2C(O[Si](C)(C)C)CC2(C)C1CCC 2(O[Si](C)(C)C)C(CO[Si](C)(C)C )=NO[Si](C)(C)C - Molecular Weight1
- 751.38
- Other Names
-
- Prednisolone (1-dehydrocortisol), MO-TMS
- 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.
- 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 | 0.9917 | Relay (1.0) Calculated Property | |
| ΔfG° | 107.79 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1147.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 112.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 10.412 | Crippen Calculated Property | |
| Inp | [3269.00; 3280.00] |
|
|
| Inp | 3280.00 | NIST | |
| Inp | 3269.00 | NIST | |
| Inp | 3280.00 | NIST | |
| Tboil | 752.53 | K | Relay (1.0) Calculated Property |
| Tc | 1005.92 | K | Relay (1.0) Calculated Property |
| Tfus | 350.89 | K | Relay (1.0) Calculated Property |
| Vc | 2.371 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Prednisolone, MO 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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