- InChI
- InChI=1S/C33H58N2O5Si3/c1-23-19-25-26-16-18-33(40-43(12,13)14,29(35-37-5)22-38-41(6,7)8)32(26,3)21-28(39-42(9,10)11)30(25)31(2)17-15-24(34-36-4)20-27(23)31/h15,17,19-20,25-26,28,30H,16,18,21-22H2,1-14H3/t25?,26?,28?,30?,31?,32?,33-/m1/s1
- InChI Key
- JYIRPBUJCSIZJM-HQKYZGFESA-N
- Formula
- C33H58N2O5Si3
- SMILES
-
CON=C1C=CC2(C)C(=C1)C(C)=CC1C2
C(O[Si](C)(C)C)CC2(C)C1CCC2(O[ Si](C)(C)C)C(CO[Si](C)(C)C)=NO C - Molecular Weight1
- 647.08
- 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 | 0.9020 | Relay (... Calculated Property | |
| ΔfG° | 151.27 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -834.75 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 116.72 | kJ/mol | Relay (... Calculated Property |
| IE | 7.46 | eV | Relay (... Calculated Property |
| log10WS | -5.91 | Relay (... Calculated Property | |
| logPoct/wat | 8.168 | Crippen Calculated Property | |
| Pc | -758.85 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3285.00; 3285.00] |
|
|
| Inp | 3285.00 | NIST | |
| Inp | 3285.00 | NIST | |
| Tboil | 726.24 | K | Relay (... Calculated Property |
| Tc | 993.87 | K | Relay (... Calculated Property |
| Tfus | 372.27 | K | Relay (... Calculated Property |
| Vc | 1.949 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 6,7-dehydro-methylprednisolone, diMO-triTMS (2).
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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