- InChI
- InChI=1S/C33H65NO5Si3/c1-12-14-18-21-28(37-40(3,4)5)24-25-29-30(22-19-16-17-20-23-33(35)39-42(9,10)11)32(38-41(6,7)8)27-31(29)34-36-26-15-13-2/h16,19,24-25,28-30,32H,12-15,17-18,20-23,26-27H2,1-11H3/b19-16-,25-24+,34-31?/t28-,29-,30-,32-/m1/s1
- InChI Key
- BGDMMRPKSLKJCY-GKYVNCFCSA-N
- Formula
- C33H65NO5Si3
- SMILES
-
CCCCCC(C=CC1C(=NOCCCC)CC(O[Si]
(C)(C)C)C1CC=CCCCC(=O)O[Si](C) (C)C)O[Si](C)(C)C - Molecular Weight1
- 640.13
- 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 | 1.1310 | Relay (1.0) Calculated Property | |
| ΔfG° | -114.35 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1352.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 117.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 9.867 | Crippen Calculated Property | |
| Pc | -661.37 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2916.00; 2916.00] |
|
|
| Inp | 2916.00 | NIST | |
| Inp | 2916.00 | NIST | |
| Tboil | 707.09 | K | Relay (1.0) Calculated Property |
| Tc | 879.56 | K | Relay (1.0) Calculated Property |
| Tfus | 296.74 | K | Relay (1.0) Calculated Property |
| Vc | 2.049 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to PGD2, BO-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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