- InChI
- InChI=1S/C18H27NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h11-13,15H,4-10H2,1-3H3/t11-,12-,13-,15-,17+,18-/m1/s1
- InChI Key
- DNEINKNDPRUHLP-WLFFGFHMSA-N
- Formula
- C18H27NO5
- SMILES
-
CC1CC2(C)CC(=O)OC3CCN4CCC(COC(
=O)C1(C)O2)C34 - Molecular Weight1
- 337.41
- 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 | 0.5928 | Relay (1.0) Calculated Property | |
| ΔfG° | -361.65 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -954.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 110.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.513 | Crippen Calculated Property | |
| McVol | 251.770 | ml/mol | McGowan Calculated Property |
| Pc | 1395.52 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2267.00; 2322.00] |
|
|
| Inp | 2267.00 | NIST | |
| Inp | 2272.00 | NIST | |
| Inp | 2322.00 | NIST | |
| Inp | 2322.00 | NIST | |
| Tboil | 670.51 | K | Relay (1.0) Calculated Property |
| Tc | 950.07 | K | Relay (1.0) Calculated Property |
| Tfus | 465.61 | K | Relay (1.0) Calculated Property |
| Vc | 0.953 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Nemorensine.
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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