Chemical Properties of Simetryn (CAS 1014-70-6)

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
• 2-Methylthio-4,6-bis(ethylamino)-1,3,5-triazine (simetryn)
• 2-Methylthio-4,6-bis(monoethylamino)-2-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
• Symetryne
• s-Triazine, 2,4-bis(ethylamino)-6-(methylthio)-

• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	24.00	kJ/mol	Vapor P...
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. Sol...
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

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 Yaw...
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

• 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

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