- InChI
- InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)
- InChI Key
- JTVPZMFULRWINT-UHFFFAOYSA-N
- Formula
- C15H24N2O4S
- SMILES
-
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O
)ccc1OC - Molecular Weight1
- 328.43
- CAS
- 51012-32-9
- ω : Acentric Factor.
- 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).
- 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 | 0.8678 | Relay (1.0) Calculated Property | |
| ΔfG° | -333.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -631.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.170 | Crippen Calculated Property | |
| McVol | 253.940 | ml/mol | McGowan Calculated Property |
| Pc | 2173.43 | kPa | Joback Calculated Property |
| Inp | [2850.00; 2850.00] |
|
|
| Inp | 2850.00 | NIST | |
| Inp | 2850.00 | NIST | |
| Tboil | 675.74 | K | Relay (1.0) Calculated Property |
| Tc | 911.26 | K | Relay (1.0) Calculated Property |
| Tfus | 395.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.889 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [734.43; 809.67] | J/mol×K | [765.92; 961.20] |
|
| Cp,gas | 734.43 | J/mol×K | 765.92 | Joback Calculated Property |
| Cp,gas | 749.59 | J/mol×K | 798.47 | Joback Calculated Property |
| Cp,gas | 763.68 | J/mol×K | 831.01 | Joback Calculated Property |
| Cp,gas | 776.72 | J/mol×K | 863.56 | Joback Calculated Property |
| Cp,gas | 788.72 | J/mol×K | 896.10 | Joback Calculated Property |
| Cp,gas | 799.70 | J/mol×K | 928.65 | Joback Calculated Property |
| Cp,gas | 809.67 | J/mol×K | 961.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Tiapride.
Sources
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