- InChI
- InChI=1S/C17H13N3O6/c1-9-13(16(21)25-2)14(10-5-4-6-11(7-10)20(23)24)15(17(22)26-3)12(8-18)19-9/h4-7H,1-3H3
- InChI Key
- NNHXMCIQQSAQLS-UHFFFAOYSA-N
- Formula
- C17H13N3O6
- SMILES
-
COC(=O)c1c(C)nc(C#N)c(C(=O)OC)
c1-c1cccc([N+](=O)[O-])c1 - Molecular Weight1
- 355.30
- 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 | 0.9392 | Relay (1.0) Calculated Property | |
| ΔfG° | 58.43 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -308.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 109.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.410 | Crippen Calculated Property | |
| McVol | 246.530 | ml/mol | McGowan Calculated Property |
| Pc | 1656.16 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2520.00; 2520.00] |
|
|
| Inp | 2520.00 | NIST | |
| Inp | 2520.00 | NIST | |
| Tboil | 675.76 | K | Relay (1.0) Calculated Property |
| Tc | 1015.92 | K | Relay (1.0) Calculated Property |
| Tfus | 442.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.877 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Nilvadipine M (dehydro-desisopropyl, methyl ester).
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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