- InChI
- InChI=1S/C13H21NO4/c1-8(2)12(16)13(17)18-10-4-6-14-5-3-9(7-15)11(10)14/h3,8,10-12,15-16H,4-7H2,1-2H3/t10-,11?,12-/m0/s1
- InChI Key
- YVFZQQHFBKSOTJ-PRWSFJOGSA-N
- Formula
- C13H21NO4
- SMILES
-
CC(C)C(O)C(=O)OC1CCN2CC=C(CO)C
12 - Molecular Weight1
- 255.31
- 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 | 0.7930 | Relay (1.0) Calculated Property | |
| ΔfG° | -302.47 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -676.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 114.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.078 | Crippen Calculated Property | |
| McVol | 197.170 | ml/mol | McGowan Calculated Property |
| Pc | 1877.90 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1960.00 | NIST | |
| Tboil | 572.32 | K | Relay (1.0) Calculated Property |
| Tc | 845.62 | K | Relay (1.0) Calculated Property |
| Tfus | 413.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.710 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isocreatonotine.
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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