- InChI
- InChI=1S/C31H61NO5Si3/c1-13-14-19-23-31(2,37-40(10,11)12)24-22-26-27(29(35-38(4,5)6)25-28(26)32-34-3)20-17-15-16-18-21-30(33)36-39(7,8)9/h15,17,22,24,26-27,29H,13-14,16,18-21,23,25H2,1-12H3/b17-15-,24-22+,32-28?/t26-,27-,29-,31-/m1/s1
- InChI Key
- FVRPOQAWAKAVRZ-IYPQQAMXSA-N
- Formula
- C31H61NO5Si3
- SMILES
-
CCCCCC(C)(C=CC1C(=NOC)CC(O[Si]
(C)(C)C)C1CC=CCCCC(=O)O[Si](C) (C)C)O[Si](C)(C)C - Molecular Weight1
- 612.08
- 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.
- 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 | 1.0284 | Relay (1.0) Calculated Property | |
| ΔfG° | -104.96 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1307.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 111.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.68 | Relay (1.0) Calculated Property | |
| logPoct/wat | 9.086 | Crippen Calculated Property | |
| Inp | [2717.00; 2717.00] |
|
|
| Inp | 2717.00 | NIST | |
| Inp | 2717.00 | NIST | |
| Tboil | 682.82 | K | Relay (1.0) Calculated Property |
| Tc | 863.38 | K | Relay (1.0) Calculated Property |
| Tfus | 312.23 | K | Relay (1.0) Calculated Property |
| Vc | 1.948 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 15(S)-15-Methyl-PGD2, MO-TMS, isomer # 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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