- InChI
- InChI=1S/C26H59NO9S2Si5/c1-17-18-19-22(27-35-38(28,29)36-43(14,15)16)37-26-25(34-42(11,12)13)24(33-41(8,9)10)23(32-40(5,6)7)21(31-26)20-30-39(2,3)4/h17,21,23-26H,1,18-20H2,2-16H3
- InChI Key
- SOAXBYFVOFWXQV-UHFFFAOYSA-N
- Formula
- C26H59NO9S2Si5
- SMILES
-
C=CCCC(=NOS(=O)(=O)O[Si](C)(C)
C)SC1OC(CO[Si](C)(C)C)C(O[Si]( C)(C)C)C(O[Si](C)(C)C)C1O[Si]( C)(C)C - Molecular Weight1
- 734.30
- 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 | 1.0584 | Relay (... Calculated Property | |
| ΔfG° | -596.53 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1961.28 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 105.33 | kJ/mol | Relay (... Calculated Property |
| IE | 8.80 | eV | Relay (... Calculated Property |
| log10WS | -5.26 | Relay (... Calculated Property | |
| logPoct/wat | 7.349 | Crippen Calculated Property | |
| Pc | -692.70 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2410.00; 2410.00] |
|
|
| Inp | 2410.00 | NIST | |
| Inp | 2410.00 | NIST | |
| Tboil | 746.79 | K | Relay (... Calculated Property |
| Tc | 903.65 | K | Relay (... Calculated Property |
| Tfus | 310.27 | K | Relay (... Calculated Property |
| Vc | 2.173 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3-butenyl glucosinolate, 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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