- InChI
- InChI=1S/C17H21NO2/c19-16(15-1-3-18-4-2-15)20-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2
- InChI Key
- DWZKGLSNCOFPKI-UHFFFAOYSA-N
- Formula
- C17H21NO2
- SMILES
-
O=C(OCC12CC3CC(CC(C3)C1)C2)c1c
cncc1 - Molecular Weight1
- 271.35
- CAS
- 64140-41-6
- 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 | 0.6252 | Relay (1.0) Calculated Property | |
| ΔfG° | 37.52 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -371.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 93.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.95 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.455 | Crippen Calculated Property | |
| McVol | 211.470 | ml/mol | McGowan Calculated Property |
| Pc | 2027.56 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2185.00; 2185.00] |
|
|
| Inp | 2185.00 | NIST | |
| Inp | 2185.00 | NIST | |
| Tboil | 650.46 | K | Relay (1.0) Calculated Property |
| Tc | 932.90 | K | Relay (1.0) Calculated Property |
| Tfus | 494.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.784 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonicotinic acid, 1-adamantylmethyl 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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