- InChI
- InChI=1S/C19H29NO6/c1-11(2)15-12(3)19(4,24)18(23)25-10-13-6-8-20(5)9-7-14(16(13)21)26-17(15)22/h6,11-12,14-15,24H,7-10H2,1-5H3/b13-6-/t12?,14-,15?,19?/m0/s1
- InChI Key
- MODJNYOZJNBECF-OZDNYKFDSA-N
- Formula
- C19H29NO6
- SMILES
-
CC(C)C1C(=O)OC2CCN(C)CC=C(COC(
=O)C(C)(O)C1C)C2=O - Molecular Weight1
- 367.44
- 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 | 0.7259 | Relay (1.0) Calculated Property | |
| ΔfG° | -488.11 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1034.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 118.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.60 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.945 | Crippen Calculated Property | |
| McVol | 284.850 | ml/mol | McGowan Calculated Property |
| Pc | 1215.19 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2615.00 | NIST | |
| Tboil | 666.56 | K | Relay (1.0) Calculated Property |
| Tc | 954.16 | K | Relay (1.0) Calculated Property |
| Tfus | 445.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.957 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Crosemperine stereoisomer.
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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