- InChI
- InChI=1S/C18H15NO2/c1-2-4-16-14(3-1)7-9-15(19-16)8-5-13-6-10-17-18(11-13)21-12-20-17/h1-4,6-7,9-11H,5,8,12H2
- InChI Key
- ZDRLPWFUZOCXJT-UHFFFAOYSA-N
- Formula
- C18H15NO2
- SMILES
-
c1ccc2nc(CCc3ccc4c(c3)OCO4)ccc
2c1 - Molecular Weight1
- 277.32
- 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 | 0.6914 | Relay (... Calculated Property | |
| ΔfG° | 172.26 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -2.09 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 112.97 | kJ/mol | Relay (... Calculated Property |
| IE | 7.92 | eV | Relay (... Calculated Property |
| log10WS | -4.82 | Relay (... Calculated Property | |
| logPoct/wat | 3.749 | Crippen Calculated Property | |
| McVol | 208.360 | ml/mol | McGowan Calculated Property |
| Pc | 2420.67 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2515.00; 2515.00] |
|
|
| Inp | 2515.00 | NIST | |
| Inp | 2515.00 | NIST | |
| Tboil | 683.90 | K | Relay (... Calculated Property |
| Tc | 985.48 | K | Relay (... Calculated Property |
| Tfus | 355.11 | K | Relay (... Calculated Property |
| Vc | 0.817 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 2-(3',4'-Methylenedioxyphenylethyl)quinoline.
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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