- InChI
- InChI=1S/C6H8S/c1-5-3-4-7-6(5)2/h3-4H,1-2H3
- InChI Key
- BZYUMXXOAYSFOW-UHFFFAOYSA-N
- Formula
- C6H8S
- SMILES
- Cc1ccsc1C
- Molecular Weight1
- 112.19
- CAS
- 632-16-6
- Other Names
-
- 2,3-Dimethyl thiophene
- 2,3-Dimethylthiophene
- ω : Acentric Factor.
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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.
- Ip : 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.2679 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔvapH° | 43.15 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.365 | Crippen Calculated Property | |
| McVol | 92.290 | ml/mol | McGowan Calculated Property |
| Pc | 3879.73 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [867.00; 898.00] |
|
|
| Inp | 893.00 | NIST | |
| Inp | Outlier 898.00 | NIST | |
| Inp | 877.00 | NIST | |
| Inp | 874.00 | NIST | |
| Inp | 867.00 | NIST | |
| Inp | 868.00 | NIST | |
| Inp | 869.00 | NIST | |
| Inp | 868.00 | NIST | |
| Inp | 869.00 | NIST | |
| Inp | 870.00 | NIST | |
| Ip | [1203.00; 1221.00] |
|
|
| Ip | 1203.00 | NIST | |
| Ip | 1207.00 | NIST | |
| Ip | 1212.00 | NIST | |
| Ip | 1221.00 | NIST | |
| Ip | 1218.00 | NIST | |
| Ip | 1212.00 | NIST | |
| Ip | 1203.00 | NIST | |
| Tboil | [413.70; 414.40] | K |
|
| Tboil | 413.70 ± 2.00 | K | NIST |
| Tboil | 414.40 ± 3.00 | K | NIST |
| Tc | 635.20 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [224.15; 224.20] | K |
|
| Tfus | 224.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 224.20 ± 0.60 | K | NIST |
| Vc | 0.332 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 39.40 | kJ/mol | 413.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [304.87; 440.83] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.43203e+01 | |||
| Coefficient B | -3.42135e+03 | |||
| Coefficient C | -6.10540e+01 | |||
| Temperature range, min. | 304.87 | |||
| Temperature range, max. | 440.83 | |||
| Pvap | 1.33 | kPa | 304.87 | Calculated Property |
| Pvap | 3.02 | kPa | 319.98 | Calculated Property |
| Pvap | 6.26 | kPa | 335.08 | Calculated Property |
| Pvap | 12.03 | kPa | 350.19 | Calculated Property |
| Pvap | 21.65 | kPa | 365.30 | Calculated Property |
| Pvap | 36.85 | kPa | 380.40 | Calculated Property |
| Pvap | 59.78 | kPa | 395.51 | Calculated Property |
| Pvap | 93.01 | kPa | 410.62 | Calculated Property |
| Pvap | 139.52 | kPa | 425.72 | Calculated Property |
| Pvap | 202.63 | kPa | 440.83 | Calculated Property |
Similar Compounds
Find more compounds similar to Thiophene, 2,3-dimethyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.