- InChI
- InChI=1S/C14H11NO5S2/c1-10-6-2-4-8-12(10)21(17,18)15-14(16)11-7-3-5-9-13(11)22(15,19)20/h2-9H,1H3
- InChI Key
- MVYMEXWAIRLDNP-UHFFFAOYSA-N
- Formula
- C14H11NO5S2
- SMILES
-
Cc1ccccc1S(=O)(=O)N1C(=O)c2ccc
cc2S1(=O)=O - Molecular Weight1
- 337.37
- CAS
- 116400-87-4
- 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).
- 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 | 0.7130 | Relay (1.0) Calculated Property | |
| ΔfG° | -295.38 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -535.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 103.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.62 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.528 | Crippen Calculated Property | |
| McVol | 217.470 | ml/mol | McGowan Calculated Property |
| Pc | 2386.68 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 701.88 | K | Relay (1.0) Calculated Property |
| Tc | 1072.36 | K | Relay (1.0) Calculated Property |
| Tfus | 442.80 | K | Relay (1.0) Calculated Property |
| Vc | 0.777 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Benzisothiazolin-3-one, 2-(0-tolylsulfonyl)-, 1,1-dioxide.
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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