![[(7R)-7-Hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate](/cid/25-282-1/7R-7-Hydroxy-5-6-7-8-tetrahydro-3H-pyrrolizin-1-yl-methyl-hexanoate.png "[(7R)-7-Hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate")
- InChI
- InChI=1S/C14H23NO3/c1-2-3-4-5-13(17)18-10-11-6-8-15-9-7-12(16)14(11)15/h6,12,14,16H,2-5,7-10H2,1H3/t12-,14?/m0/s1
- InChI Key
- QOICZOKWVHLXDD-NBFOIZRFSA-N
- Formula
- C14H23NO3
- SMILES
- CCCCCC(=O)OCC1=CCN2CCC(O)C12
- Molecular Weight1
- 253.34
- 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 | 0.7250 | Relay (1.0) Calculated Property | |
| ΔfG° | -172.51 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -529.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 100.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.485 | Crippen Calculated Property | |
| McVol | 205.390 | ml/mol | McGowan Calculated Property |
| Pc | 1758.82 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1885.00; 1885.00] |
|
|
| Inp | 1885.00 | NIST | |
| Inp | 1885.00 | NIST | |
| Tboil | 591.95 | K | Relay (1.0) Calculated Property |
| Tc | 807.72 | K | Relay (1.0) Calculated Property |
| Tfus | 384.07 | K | Relay (1.0) Calculated Property |
| Vc | 0.752 | 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
- McGowan Method
- NIST Webbook
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