- InChI
- InChI=1S/C20H25NO2/c1-21-17(12-10-16-6-4-5-7-18(16)21)11-8-15-9-13-19(22-2)20(14-15)23-3/h4-7,9,13-14,17H,8,10-12H2,1-3H3/t17-/m1/s1
- InChI Key
- MBIROIXKTFTFJX-QGZVFWFLSA-N
- Formula
- C20H25NO2
- SMILES
-
COc1ccc(CCC2CCc3ccccc3N2C)cc1O
C - Molecular Weight1
- 311.42
- 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 | 0.7457 | Relay (1.0) Calculated Property | |
| ΔfG° | 200.75 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -111.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 117.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 6.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.088 | Crippen Calculated Property | |
| McVol | 256.000 | ml/mol | McGowan Calculated Property |
| Pc | 1662.26 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2707.00; 2707.00] |
|
|
| Inp | 2707.00 | NIST | |
| Inp | 2707.00 | NIST | |
| Tboil | 678.61 | K | Relay (1.0) Calculated Property |
| Tc | 937.09 | K | Relay (1.0) Calculated Property |
| Tfus | 360.22 | K | Relay (1.0) Calculated Property |
| Vc | 0.926 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Cuspareine.
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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