- InChI
- InChI=1S/C18H23NO7/c1-10-18(26-10)8-17(9-24-17)16(2,22)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10-,12+,13+,16-,17-,18-/m1/s1
- InChI Key
- LTFQUYMOUGXPEW-QWEHXZQISA-N
- Formula
- C18H23NO7
- SMILES
-
CC1OC12CC1(CO1)C(C)(O)C(=O)OCC
1=CCN3CCC(OC2=O)C13 - Molecular Weight1
- 365.38
- CAS
- 81855-31-4
- 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 | 0.6836 | Relay (1.0) Calculated Property | |
| ΔfG° | -581.36 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1024.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 129.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.463 | Crippen Calculated Property | |
| McVol | 248.350 | ml/mol | McGowan Calculated Property |
| Pc | 1222.86 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2618.00 | NIST | |
| Tboil | 671.18 | K | Relay (1.0) Calculated Property |
| Tc | 992.86 | K | Relay (1.0) Calculated Property |
| Tfus | 455.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.987 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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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