- InChI
- InChI=1S/C12H16F3N3O4S2/c1-16(2)23(19,20)10-6-11-9(5-8(10)12(13,14)15)17(3)7-18(4)24(11,21)22/h5-6H,7H2,1-4H3
- InChI Key
- KPSCHPPMJKWGIA-UHFFFAOYSA-N
- Formula
- C12H16F3N3O4S2
- SMILES
-
CN1CN(C)S(=O)(=O)c2cc(S(=O)(=O
)N(C)C)c(C(F)(F)F)cc21 - Molecular Weight1
- 387.40
- CAS
- 55670-17-2
- Other Names
-
- Hydroflumethiazide tetra-methyl derivative
- Hydroflumethiazide, tetramethyl
- Hydroflumethiazide, tetramethyl deriv.
- Hydroflumethiazide Me
- 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 | 0.7338 | Relay (1.0) Calculated Property | |
| ΔfG° | -634.06 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1117.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 97.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.984 | Crippen Calculated Property | |
| McVol | 236.750 | ml/mol | McGowan Calculated Property |
| Pc | 1661.71 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2653.00 | NIST | |
| Tboil | 671.82 | K | Relay (1.0) Calculated Property |
| Tc | 922.62 | K | Relay (1.0) Calculated Property |
| Tfus | 436.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.881 | 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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