- InChI
- InChI=1S/C13H18N2O2/c1-8-6-5-7-9(2)12(8)15-13(17)10(3)14-11(4)16/h5-7,10H,1-4H3,(H,14,16)(H,15,17)
- InChI Key
- GEHWZSUZEPBZNQ-UHFFFAOYSA-N
- Formula
- C13H18N2O2
- SMILES
- CC(=O)NC(C)C(=O)Nc1c(C)cccc1C
- Molecular Weight1
- 234.29
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | 70.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -221.56 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.11 | kJ/mol | Joback Calculated Property |
| log10WS | -2.96 | Crippen Calculated Property | |
| logPoct/wat | 1.767 | Crippen Calculated Property | |
| McVol | 193.370 | ml/mol | McGowan Calculated Property |
| Pc | 2487.55 | kPa | Joback Calculated Property |
| Inp | [2040.00; 2040.00] |
|
|
| Inp | 2040.00 | NIST | |
| Inp | 2040.00 | NIST | |
| Tboil | 741.12 | K | Joback Calculated Property |
| Tc | 957.67 | K | Joback Calculated Property |
| Tfus | 477.91 | K | Joback Calculated Property |
| Vc | 0.732 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [539.74; 607.89] | J/mol×K | [741.12; 957.67] |
|
| Cp,gas | 539.74 | J/mol×K | 741.12 | Joback Calculated Property |
| Cp,gas | 553.33 | J/mol×K | 777.21 | Joback Calculated Property |
| Cp,gas | 565.98 | J/mol×K | 813.30 | Joback Calculated Property |
| Cp,gas | 577.73 | J/mol×K | 849.40 | Joback Calculated Property |
| Cp,gas | 588.61 | J/mol×K | 885.49 | Joback Calculated Property |
| Cp,gas | 598.65 | J/mol×K | 921.58 | Joback Calculated Property |
| Cp,gas | 607.89 | J/mol×K | 957.67 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to TOCAINIDE, AC.
Sources
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