- InChI
- InChI=1S/C8H12S/c1-8(2,3)7-5-4-6-9-7/h4-6H,1-3H3
- InChI Key
- SWCDOJGIOCVXFM-UHFFFAOYSA-N
- Formula
- C8H12S
- SMILES
- CC(C)(C)c1cccs1
- Molecular Weight1
- 140.25
- CAS
- 1689-78-7
- Other Names
-
- 2-tert-Butylthiophene
- Thiophene, 2-tert-butyl-
- 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).
- Pvap : Vapor 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 | 0.2681 | Relay (1.0) Calculated Property | |
| ΔfG° | 132.26 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -11.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 44.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.30; 8.48] | eV |
|
| IE | 8.30 | eV | NIST |
| IE | 8.48 | eV | NIST |
| IE | 8.32 | eV | NIST |
| log10WS | -3.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.046 | Crippen Calculated Property | |
| McVol | 120.470 | ml/mol | McGowan Calculated Property |
| Pc | 3003.99 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [989.00; 989.00] |
|
|
| Inp | 989.00 | NIST | |
| Inp | 989.00 | NIST | |
| Inp | 989.00 | NIST | |
| Tboil | 437.10 ± 0.60 | K | NIST |
| Tc | 642.60 | K | Relay (1.0) Calculated Property |
| Tfus | 214.00 ± 0.80 | K | NIST |
| Vc | 0.433 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [328.72; 463.22] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.52491e+01 | |||
| Coefficient B | -3.98038e+03 | |||
| Coefficient C | -6.26780e+01 | |||
| Temperature range, min. | 328.72 | |||
| Temperature range, max. | 463.22 | |||
| Pvap | 1.33 | kPa | 328.72 | Calculated Property |
| Pvap | 2.95 | kPa | 343.66 | Calculated Property |
| Pvap | 6.04 | kPa | 358.61 | Calculated Property |
| Pvap | 11.53 | kPa | 373.55 | Calculated Property |
| Pvap | 20.75 | kPa | 388.50 | Calculated Property |
| Pvap | 35.46 | kPa | 403.44 | Calculated Property |
| Pvap | 57.92 | kPa | 418.39 | Calculated Property |
| Pvap | 90.94 | kPa | 433.33 | Calculated Property |
| Pvap | 137.89 | kPa | 448.28 | Calculated Property |
| Pvap | 202.67 | kPa | 463.22 | Calculated Property |
Similar Compounds
Find more compounds similar to Thiophene, 2-(1,1-dimethylethyl)-.
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
- The Yaws Handbook of Vapor Pressure
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