- InChI
- InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+
- InChI Key
- FRQMNJFBOJQRAQ-JMQWPVDRSA-N
- Formula
- C18H27NO5
- SMILES
-
CC=C(C)C(=O)OC1CC2C(O)C(OC(=O)
C(C)=CC)C(C1)N2C - Molecular Weight1
- 337.41
- CAS
- 1617-45-4
- 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 | 0.7538 | Relay (1.0) Calculated Property | |
| ΔfG° | -310.69 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -881.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 111.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.580 | Crippen Calculated Property | |
| McVol | 264.890 | ml/mol | McGowan Calculated Property |
| Pc | 1395.08 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2429.10; 2429.10] |
|
|
| Inp | 2429.10 | NIST | |
| Inp | 2429.10 | NIST | |
| Tboil | 621.96 | K | Relay (1.0) Calculated Property |
| Tc | 890.01 | K | Relay (1.0) Calculated Property |
| Tfus | 419.82 | K | Relay (1.0) Calculated Property |
| Vc | 0.945 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3,6-Ditigloyloxy-7-hydroxytropane.
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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