- InChI
- InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
- InChI Key
- XFMJUIKWKVJNDY-UHFFFAOYSA-N
- Formula
- C11H17O3PS
- SMILES
- CCOP(=O)(OCC)SCc1ccccc1
- Molecular Weight1
- 260.29
- CAS
- 13286-32-3
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.5032 | Relay (1.0) Calculated Property | |
| ΔfG° | -177.13 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -491.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 83.45 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.101 | Crippen Calculated Property | |
| McVol | 196.510 | ml/mol | McGowan Calculated Property |
| Pc | 2071.01 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 601.16 | K | Relay (1.0) Calculated Property |
| Tc | 772.78 | K | Relay (1.0) Calculated Property |
| Tfus | 245.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.711 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 440.50 ± 2.50 | K | 0.30 | NIST |
Similar Compounds
Find more compounds similar to Ibp.
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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