- InChI
- InChI=1S/C29H41F6NO3Si2/c1-26(2,3)40(7,8)38-23-12-11-19(15-24(23)39-41(9,10)27(4,5)6)13-14-36-25(37)20-16-21(28(30,31)32)18-22(17-20)29(33,34)35/h11-12,15-18H,13-14H2,1-10H3,(H,36,37)
- InChI Key
- JMLSSKPCWIHELM-UHFFFAOYSA-N
- Formula
- C29H41F6NO3Si2
- SMILES
-
CC(C)(C)[Si](C)(C)Oc1ccc(CCNC(
=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c 2)cc1O[Si](C)(C)C(C)(C)C - Molecular Weight1
- 621.80
- 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 | 1.0456 | Relay (... Calculated Property | |
| ΔfG° | -1004.31 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -2027.94 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 108.57 | kJ/mol | Relay (... Calculated Property |
| IE | 8.47 | eV | Relay (... Calculated Property |
| log10WS | -8.04 | Relay (... Calculated Property | |
| logPoct/wat | 9.465 | Crippen Calculated Property | |
| Pc | 164.69 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2765.00; 2765.00] |
|
|
| Inp | 2765.00 | NIST | |
| Inp | 2765.00 | NIST | |
| Tboil | 710.05 | K | Relay (... Calculated Property |
| Tc | 1002.58 | K | Relay (... Calculated Property |
| Tfus | 416.69 | K | Relay (... Calculated Property |
| Vc | 1.694 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Dopamine, DTFMB-TBDMS.
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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