- InChI
- InChI=1S/C27H41F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-20-33-27(32)22-16-18-30(19-17-22)26(31)24-23(28)15-14-21(2)25(24)29/h14-15,22H,3-13,16-20H2,1-2H3
- InChI Key
- XZSBRRJMMVLPDI-UHFFFAOYSA-N
- Formula
- C27H41F2NO3
- SMILES
-
CCCCCCCCCCCCCOC(=O)C1CCN(C(=O)
c2c(F)ccc(C)c2F)CC1 - Molecular Weight1
- 465.62
- 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 | 1.1317 | Relay (1.0) Calculated Property | |
| ΔfG° | -327.21 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1069.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 125.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.980 | Crippen Calculated Property | |
| McVol | 379.200 | ml/mol | McGowan Calculated Property |
| Pc | 552.99 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 3457.00 | NIST | |
| Tboil | 711.20 | K | Relay (1.0) Calculated Property |
| Tc | 939.30 | K | Relay (1.0) Calculated Property |
| Tfus | 350.84 | K | Relay (1.0) Calculated Property |
| Vc | 1.407 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(2,6-difluoro-3-methylbenzoyl)-, tridecyl 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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