- InChI
- InChI=1S/C18H27NO6/c1-5-13-11(2)18(3,23)17(22)24-10-12-6-8-19(4)9-7-14(15(12)20)25-16(13)21/h6,11,13-14,23H,5,7-10H2,1-4H3/b12-6-/t11?,13?,14-,18?/m0/s1
- InChI Key
- JSRISOTXWALVLP-KKKSXTILSA-N
- Formula
- C18H27NO6
- SMILES
-
CCC1C(=O)OC2CCN(C)CC=C(COC(=O)
C(C)(O)C1C)C2=O - Molecular Weight1
- 353.41
- 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.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 | 0.7191 | Relay (... Calculated Property | |
| ΔfG° | -495.53 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1017.23 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 118.30 | kJ/mol | Relay (... Calculated Property |
| IE | 8.55 | eV | Relay (... Calculated Property |
| log10WS | -1.16 | Relay (... Calculated Property | |
| logPoct/wat | 0.699 | Crippen Calculated Property | |
| McVol | 270.760 | ml/mol | McGowan Calculated Property |
| Pc | 1373.01 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2487.00 | NIST | |
| Tboil | 669.44 | K | Relay (... Calculated Property |
| Tc | 952.19 | K | Relay (... Calculated Property |
| Tfus | 438.14 | K | Relay (... Calculated Property |
| Vc | 0.910 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Crosemperine ethyl analogue.
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
- McGowan Method
- NIST Webbook
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