- InChI
- InChI=1S/C16H18NO2P/c1-12-8-10-13(11-9-12)20(18)16(2,3)17-14-6-4-5-7-15(14)19-20/h4-11,17H,1-3H3
- InChI Key
- ZVVGPWFDOIWWQL-UHFFFAOYSA-N
- Formula
- C16H18NO2P
- SMILES
-
Cc1ccc(P2(=O)Oc3ccccc3NC2(C)C)
cc1 - Molecular Weight1
- 287.29
- 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 | 0.5527 | Relay (1.0) Calculated Property | |
| ΔfG° | 72.09 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -187.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 104.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.47 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.139 | Crippen Calculated Property | |
| McVol | 220.100 | ml/mol | McGowan Calculated Property |
| Pc | 2296.59 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2468.00 | NIST | |
| Tboil | 659.79 | K | Relay (1.0) Calculated Property |
| Tc | 947.36 | K | Relay (1.0) Calculated Property |
| Tfus | 410.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.790 | 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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