- InChI
- InChI=1S/C18H31NO4/c1-3-5-7-8-11-15-22-16(20)18(12-9-10-13-18)19-17(21)23-14-6-4-2/h4H,2-3,5-15H2,1H3,(H,19,21)
- InChI Key
- BXBPLOGVBLHPTA-UHFFFAOYSA-N
- Formula
- C18H31NO4
- SMILES
-
C=CCCOC(O)=NC1(C(=O)OCCCCCCC)C
CCC1 - Molecular Weight1
- 325.44
- 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).
- 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 | 1.0020 | Relay (1.0) Calculated Property | |
| ΔfG° | -194.16 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -869.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 107.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.319 | Crippen Calculated Property | |
| McVol | 274.180 | ml/mol | McGowan Calculated Property |
| Pc | 1415.44 | kPa | Joback Calculated Property |
| Tboil | 633.72 | K | Relay (1.0) Calculated Property |
| Tc | 835.20 | K | Relay (1.0) Calculated Property |
| Tfus | 316.61 | K | Relay (1.0) Calculated Property |
| Vc | 0.970 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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
- Joback Method
- McGowan Method
- NIST Webbook
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