- InChI
- InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
- InChI Key
- MGLWZSOBALDPEK-UHFFFAOYSA-N
- Formula
- C8H15N5S
- SMILES
- CCNc1nc(NCC)nc(SC)n1
- Molecular Weight1
- 213.30
- CAS
- 1014-70-6
- Other Names
-
- 1,3,5-Triazine-2,4-diamine, N,N'-diethyl-6-(methylthio)-
- 2,4-Bis(ethylamino)-6-(methylmercapto)-s-triazine
- 2,4-Bis(ethylamino)-6-(methylthio)-s-triazine
- 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine
- 2-(Methylmercapto)-4,6-bis(ethylamino)-s-triazine
- 2-(Methylthio)-4,6-bis(ethylamino)-s-triazine
- 2-Methylthio-4,6-bis(ethylamino)-1,3,5-triazine (simetryn)
- 2-Methylthio-4,6-bis(monoethylamino)-2-triazine
- 2-methylthio-4,6-bis(ethylamino)-1,3,5-triazine
- 4,6-Bis(ethylamino)-2-(methylthio)-1,3,5-triazine
- Cymetrin
- G 32911
- Gy-Bon
- N,N'-Diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine
- N,N'-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
- NSC 163051
- Simetryne
- s-Triazine, 2,4-bis(ethylamino)-6-(methylthio)-
- symetryne
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 39.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.00 | kJ/mol | Vapor Pressures and Standard Molar Sublimation Enthalpies of Three 6-Methylthio-2,4-di(alkylamino)-1,3,5-triazine Derivatives: Simetryn, Ametryn, and Terbutryn |
| ΔvapH° | [115.00; 120.00] | kJ/mol |
|
| ΔvapH° | 120.00 ± 6.00 | kJ/mol | NIST |
| ΔvapH° | 115.00 ± 4.00 | kJ/mol | NIST |
| log10WS | -2.68 | Aq. Solubility Prediction | |
| logPoct/wat | 1.457 | Crippen Calculated Property | |
| McVol | 166.070 | ml/mol | McGowan Calculated Property |
| Inp | [1843.00; 1910.00] |
|
|
| Inp | 1878.00 | NIST | |
| Inp | 1878.00 | NIST | |
| Inp | 1902.00 | NIST | |
| Inp | 1910.00 | NIST | |
| Inp | 1843.00 | NIST | |
| Inp | 1899.00 | NIST | |
| Inp | 1906.00 | NIST | |
| Inp | 1902.00 | NIST | |
| Inp | 1844.00 | NIST | |
| Inp | 1843.00 | NIST | |
| I | [2915.00; 2937.00] |
|
|
| I | 2915.00 | NIST | |
| I | 2937.00 | NIST | |
| I | 2915.00 | NIST | |
| I | 2915.00 | NIST | |
| Tfus | 379.80 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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 |
|---|---|---|---|---|
| ΔfusH | 24.00 | kJ/mol | 353.20 | NIST |
| ΔsubH | 101.30 | kJ/mol | 339.00 | NIST |
| ΔvapH | [83.70; 88.00] | kJ/mol | [453.00; 461.00] |
|
| ΔvapH | 83.70 ± 1.30 | kJ/mol | 453.00 | NIST |
| ΔvapH | 88.00 ± 4.00 | kJ/mol | 461.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [484.97; 606.15] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 2.54180e+01 | |||
| Coefficient B | -1.21876e+04 | |||
| Temperature range, min. | 484.97 | |||
| Temperature range, max. | 606.15 | |||
| Pvap | 1.33 | kPa | 484.97 | Calculated Property |
| Pvap | 2.63 | kPa | 498.43 | Calculated Property |
| Pvap | 5.00 | kPa | 511.90 | Calculated Property |
| Pvap | 9.20 | kPa | 525.36 | Calculated Property |
| Pvap | 16.43 | kPa | 538.83 | Calculated Property |
| Pvap | 28.52 | kPa | 552.29 | Calculated Property |
| Pvap | 48.23 | kPa | 565.76 | Calculated Property |
| Pvap | 79.57 | kPa | 579.22 | Calculated Property |
| Pvap | 128.34 | kPa | 592.69 | Calculated Property |
| Pvap | 202.65 | kPa | 606.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Simetryn.
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
- Vapor Pressures and Standard Molar Sublimation Enthalpies of Three 6-Methylthio-2,4-di(alkylamino)-1,3,5-triazine Derivatives: Simetryn, Ametryn, and Terbutryn
- Aqueous Solubility Prediction Method
- 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.
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