- InChI
- InChI=1S/C33H58OSi/c1-24(2)13-11-14-26(4)30-20-21-31-27(15-12-22-33(30,31)8)17-18-28-23-29(19-16-25(28)3)34-35(9,10)32(5,6)7/h17-18,24,26,29-31H,3,11-16,19-23H2,1-2,4-10H3/b27-17+,28-18-
- InChI Key
- DWIUSINKAVTSCC-QYEWKMJJSA-N
- Formula
- C33H58OSi
- SMILES
-
C=C1CCC(O[Si](C)(C)C(C)(C)C)CC
1=CC=C1CCCC2(C)C1CCC2C(C)CCCC( C)C - Molecular Weight1
- 498.90
- Other Names
-
- (3S,5Z,7E)-3-Pyrrol[tert-butyl(dimethyl)silyl]oxymorpho-9,10-secocholesta-5,7,10-triene
- Cholecalciferol, tbdms derivative
- 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 | 0.7186 | Relay (1.0) Calculated Property | |
| ΔfG° | 286.45 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -610.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 115.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 10.649 | Crippen Calculated Property | |
| Pc | 102.06 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3228.20; 3228.20] |
|
|
| Inp | 3228.20 | NIST | |
| Inp | 3228.20 | NIST | |
| Tboil | 709.37 | K | Relay (1.0) Calculated Property |
| Tc | 950.25 | K | Relay (1.0) Calculated Property |
| Tfus | 351.74 | K | Relay (1.0) Calculated Property |
| Vc | 1.629 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Cholecalciferol, tert-butyldimethylsilyl ether.
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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