- InChI
- InChI=1S/C18H23NO2/c20-17(16-1-4-19-5-2-16)21-6-3-18-10-13-7-14(11-18)9-15(8-13)12-18/h1-2,4-5,13-15H,3,6-12H2
- InChI Key
- VCUCWQUMMYGLLG-UHFFFAOYSA-N
- Formula
- C18H23NO2
- SMILES
-
O=C(OCCC12CC3CC(CC(C3)C1)C2)c1
ccncc1 - Molecular Weight1
- 285.38
- CAS
- 64140-42-7
- 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 | 0.6579 | Relay (1.0) Calculated Property | |
| ΔfG° | 41.83 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -388.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 101.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.845 | Crippen Calculated Property | |
| McVol | 225.560 | ml/mol | McGowan Calculated Property |
| Pc | 1852.48 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2328.00; 2328.00] |
|
|
| Inp | 2328.00 | NIST | |
| Inp | 2328.00 | NIST | |
| Tboil | 659.71 | K | Relay (1.0) Calculated Property |
| Tc | 939.33 | K | Relay (1.0) Calculated Property |
| Tfus | 481.15 | K | Relay (1.0) Calculated Property |
| Vc | 0.831 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonicotinic acid, 2-(1-adamantyl)ethyl ester.
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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