- InChI
- InChI=1S/C29H69NO10S2Si6/c1-29(2,38-47(15,16)17)21-24(30-39-42(31,32)40-48(18,19)20)41-28-27(37-46(12,13)14)26(36-45(9,10)11)25(35-44(6,7)8)23(34-28)22-33-43(3,4)5/h23,25-28H,21-22H2,1-20H3
- InChI Key
- WTWNHNZNNVNNQK-UHFFFAOYSA-N
- Formula
- C29H69NO10S2Si6
- SMILES
-
CC(C)(CC(=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)O[Si](C)(C)C - Molecular Weight1
- 824.50
- 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 | 1.1605 | Relay (... Calculated Property | |
| ΔfG° | -736.29 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -2358.87 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 107.21 | kJ/mol | Relay (... Calculated Property |
| IE | 8.61 | eV | Relay (... Calculated Property |
| log10WS | -5.39 | Relay (... Calculated Property | |
| logPoct/wat | 8.403 | Crippen Calculated Property | |
| Pc | -1086.39 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2551.00; 2551.00] |
|
|
| Inp | 2551.00 | NIST | |
| Inp | 2551.00 | NIST | |
| Tboil | 744.01 | K | Relay (... Calculated Property |
| Tc | 916.69 | K | Relay (... Calculated Property |
| Tfus | 310.06 | K | Relay (... Calculated Property |
| Vc | 2.536 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 2-hydroxy-2-methylpropyl 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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