- InChI
- InChI=1S/C31H53BO3Si/c1-22-12-16-26(34-36(7,8)9)21-25(22)15-14-24-11-10-20-31(5)27(17-18-28(24)31)23(2)13-19-29-30(3,4)35-32(6)33-29/h14-15,23,26-29H,1,10-13,16-21H2,2-9H3/b24-14+,25-15-/t23?,26-,27+,28?,29+,31+/m1/s1
- InChI Key
- VDXTWINWWUCBMW-PKVCTLIISA-N
- Formula
- C31H53BO3Si
- SMILES
-
C=C1CCC(O[Si](C)(C)C)CC1=CC=C1
CCCC2(C)C1CCC2C(C)CCC1OB(C)OC1 (C)C - Molecular Weight1
- 512.65
- 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 | 0.7212 | Relay (... Calculated Property | |
| ΔfG° | 25.08 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -940.41 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 119.40 | kJ/mol | Relay (... Calculated Property |
| IE | 8.45 | eV | Relay (... Calculated Property |
| log10WS | -6.50 | Relay (... Calculated Property | |
| logPoct/wat | 8.744 | Crippen Calculated Property | |
| Pc | -194.53 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3276.00; 3276.00] |
|
|
| Inp | 3276.00 | NIST | |
| Inp | 3276.00 | NIST | |
| Tboil | 727.98 | K | Relay (... Calculated Property |
| Tc | 951.19 | K | Relay (... Calculated Property |
| Tfus | 373.55 | K | Relay (... Calculated Property |
| Vc | 1.640 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 24R,25-Dihydroxycholecalciferol, methylboronate, 3-TMS, # 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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