- InChI
- InChI=1S/C20H21NO/c1-2-6-15(7-3-1)20-12-17(13-21(14-20)16-10-11-16)22-19-9-5-4-8-18(19)20/h1-9,16-17H,10-14H2
- InChI Key
- DSCZWDVVGJVPOP-UHFFFAOYSA-N
- Formula
- C20H21NO
- SMILES
-
c1ccc(C23CC(CN(C4CC4)C2)Oc2ccc
cc23)cc1 - Molecular Weight1
- 291.39
- CAS
- 99926-14-4
- 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).
- 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 | 0.5093 | Relay (1.0) Calculated Property | |
| ΔfG° | 314.37 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 141.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 108.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.602 | Crippen Calculated Property | |
| McVol | 228.410 | ml/mol | McGowan Calculated Property |
| Pc | 1725.80 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 656.80 | K | Relay (1.0) Calculated Property |
| Tc | 963.20 | K | Relay (1.0) Calculated Property |
| Tfus | 405.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.879 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Methano-1,4(2h)-benzoxazocin, 4(3h)-cyclopropyl-6(5h)-phenyl-.
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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