- InChI
- InChI=1S/C27H46N2O4Si/c1-7-10-13-16-24(28-31-8-2)21-19-23-20-22-26(29-32-9-3)25(23)17-14-11-12-15-18-27(30)33-34(4,5)6/h11,14,19-23,25H,7-10,12-13,15-18H2,1-6H3/b14-11-,21-19+,28-24-,29-26?/t23-,25+/m1/s1
- InChI Key
- MPRFRKVLHCOXCQ-FQMMLSTLSA-N
- Formula
- C27H46N2O4Si
- SMILES
-
CCCCCC(C=CC1C=CC(=NOCC)C1CC=CC
CCC(=O)O[Si](C)(C)C)=NOCC - Molecular Weight1
- 490.75
- 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 | 1.0483 | Relay (... Calculated Property | |
| ΔfG° | 86.79 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -698.54 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 110.85 | kJ/mol | Relay (... Calculated Property |
| IE | 7.66 | eV | Relay (... Calculated Property |
| log10WS | -5.68 | Relay (... Calculated Property | |
| logPoct/wat | 7.205 | Crippen Calculated Property | |
| Pc | -2.09 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2747.00; 2747.00] |
|
|
| Inp | 2747.00 | NIST | |
| Inp | 2747.00 | NIST | |
| Tboil | 666.02 | K | Relay (... Calculated Property |
| Tc | 851.37 | K | Relay (... Calculated Property |
| Tfus | 322.99 | K | Relay (... Calculated Property |
| Vc | 1.490 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 15-Keto-PGA2A, EO-TMS, isomer # 1.
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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