- InChI
- InChI=1S/C18H25NO3/c1-13(2)12-22-18(21)16-8-10-19(11-9-16)17(20)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3
- InChI Key
- NKIXMJZELMCXRO-UHFFFAOYSA-N
- Formula
- C18H25NO3
- SMILES
-
Cc1ccc(C(=O)N2CCC(C(=O)OCC(C)C
)CC2)cc1 - Molecular Weight1
- 303.40
- 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 | 0.7295 | Relay (1.0) Calculated Property | |
| ΔfG° | -91.93 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -555.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 92.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.046 | Crippen Calculated Property | |
| McVol | 248.850 | ml/mol | McGowan Calculated Property |
| Pc | 1305.67 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2532.00 | NIST | |
| Tboil | 664.01 | K | Relay (1.0) Calculated Property |
| Tc | 876.87 | K | Relay (1.0) Calculated Property |
| Tfus | 357.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.900 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(4-methylbenzoyl)-, isobutyl 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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