- InChI
- InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3
- InChI Key
- XVHGKKGBUDMTIQ-UHFFFAOYSA-N
- Formula
- C6H14OS
- SMILES
- COCCC(C)(C)S
- Molecular Weight1
- 134.24
- CAS
- 94087-83-9
- Other Names
-
- 2-Butanethiol, 4-methoxy-2-methyl-
- 4-Methoxy-2-methyl-2-mercaptobutane
- 4-methoxy-2-methylbutanethiol-2
- 4-methoxy-2-methylbutane-2-thiol
- 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.
- I : 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 | 0.3968 | Relay (1.0) Calculated Property | |
| ΔfG° | -73.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -257.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.731 | Crippen Calculated Property | |
| McVol | 117.620 | ml/mol | McGowan Calculated Property |
| Pc | 3348.98 | kPa | Joback Calculated Property |
| Inp | [902.00; 917.00] |
|
|
| Inp | 910.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 917.00 | NIST | |
| Inp | 910.00 | NIST | |
| I | [1207.00; 1216.00] |
|
|
| I | 1216.00 | NIST | |
| I | 1213.00 | NIST | |
| I | 1207.00 | NIST | |
| Tboil | 416.82 | K | Relay (1.0) Calculated Property |
| Tc | 605.38 | K | Relay (1.0) Calculated Property |
| Tfus | 224.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.402 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [229.73; 296.29] | J/mol×K | [418.73; 619.81] |
|
| Cp,gas | 229.73 | J/mol×K | 418.73 | Joback Calculated Property |
| Cp,gas | 242.30 | J/mol×K | 452.24 | Joback Calculated Property |
| Cp,gas | 254.25 | J/mol×K | 485.76 | Joback Calculated Property |
| Cp,gas | 265.60 | J/mol×K | 519.27 | Joback Calculated Property |
| Cp,gas | 276.38 | J/mol×K | 552.78 | Joback Calculated Property |
| Cp,gas | 286.60 | J/mol×K | 586.29 | Joback Calculated Property |
| Cp,gas | 296.29 | J/mol×K | 619.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-methoxy-2-methyl-2-butanethiol.
Sources
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