- InChI
- InChI=1S/C13H29O2PS/c1-12(2,3)8-10-14-16(7,17)15-11-9-13(4,5)6/h8-11H2,1-7H3
- InChI Key
- YMMINPHWFMVMOD-UHFFFAOYSA-N
- Formula
- C13H29O2PS
- SMILES
- CC(C)(C)CCOP(C)(=S)OCCC(C)(C)C
- Molecular Weight1
- 280.41
- CAS
- 116401-92-4
- 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 | 0.5502 | Relay (1.0) Calculated Property | |
| ΔfG° | -163.18 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -610.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 77.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.831 | Crippen Calculated Property | |
| McVol | 242.580 | ml/mol | McGowan Calculated Property |
| Pc | 1605.53 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 572.54 | K | Relay (1.0) Calculated Property |
| Tc | 737.88 | K | Relay (1.0) Calculated Property |
| Tfus | 293.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.912 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Phosphonothioic acid, methyl-, o,o-bis-3,3-dimethyl butyl ester.
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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