Chemical Properties of Simazine (CAS 122-34-9)

InChI

InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

InChI Key

ODCWYMIRDDJXKW-UHFFFAOYSA-N

Formula

C7H12ClN5

SMILES

CCNc1nc(Cl)nc(NCC)n1

Molecular Weight¹

201.66

CAS

122-34-9

Other Names

• 1,3,5-Triazine-2,4-diamine, 6-chloro-N,N'-diethyl-
• 1,3,5-Triazine-2,4-diamine, 6-chloro-N2,N4-diethyl-
• 1-Chloro-3,5-bis(ethylamino)-2,4,6-triazine
• 2,4-Bis(ethylamino)-6-chloro-1,3,5-triazine
• 2,4-Bis(ethylamino)-6-chloro-s-triazine
• 2,4-Di(ethylamino)-6-chloro-1,3,5-triazine
• 2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine
• 2-Chloro-4,6-bis(ethylamino)-s-triazine
• 2-Chloro-4,6-di(ethylamino)triazine
• 4,6-Bis(ethylamino)-2-chlorotriazine
• 6-Chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine
• 6-Chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine
• A 2079
• Aktinit S
• Amizine
• Aquazine
• Azotop
• Batazina
• Bitemol
• Bitemol S-50
• CAT
• CAT (herbicide)
• CDT
• CET
• Cekusan
• Cekuzina-S
• Framed
• G 27692
• Geigy 27,692
• Gesapun
• Gesaran
• Gesatop
• Gesatop 50
• H 1803
• Herbatoxol S
• Herbazin
• Herbazin 50
• Herbex
• Herboxy
• Hungazin DT
• Premazine
• Primatel S
• Primatol S
• Princep
• Printop
• Radocon
• Radokor
• S-Triazine, 2-chloro-4,6-bis(ethylamino)-
• Simadex
• Simanex
• Simatox
• Simatsin-neste
• Simazin
• Simazine 50
• Simazine 80W
• Symazine
• Tafazine
• Tafazine 50-W
• Taphazine
• Triazine A384
• W 6658
• Yrodazin
• Zeapur
• s-Triazine, 2,4-bis(ethylamino)-6-chloro-

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5732		Relay (1.0) Calculated Property
ΔcH°solid	-4403.70 ± 3.50	kJ/mol	NIST
ΔfG°	361.32	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-17.07	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-89.60 ± 4.10	kJ/mol	NIST
ΔvapH°	102.08	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	[-4.55; -4.55]
log10WS	-4.55		Aq. Solubility Prediction
log10WS	-4.55		Estimated Solubility
logPoct/wat	1.389		Crippen Calculated Property
McVol	147.870	ml/mol	McGowan Calculated Property
Pc	3712.30	kPa	Relay (1.0-beta) Calculated Property
Inp	[293.57; 1755.00]
Inp	1690.00		NIST
Inp	1704.00		NIST
Inp	1720.00		NIST
Inp	1722.00		NIST
Inp	1723.00		NIST
Inp	1723.00		NIST
Inp	1711.00		NIST
Inp	1751.00		NIST
Inp	1745.00		NIST
Inp	1748.00		NIST
Inp	1690.00		NIST
Inp	1743.00		NIST
Inp	1748.00		NIST
Inp	1714.00		NIST
Inp	1741.00		NIST
Inp	1755.00		NIST
Inp	1749.00		NIST
Inp	1749.00		NIST
Inp	1744.00		NIST
Inp	1748.00		NIST
Inp	1745.00		NIST
Inp	1690.00		NIST
Inp	Outlier 293.57		NIST
I	[2806.00; 2872.00]
I	2806.00		NIST
I	2834.00		NIST
I	2806.00		NIST
I	2872.00		NIST
I	2806.00		NIST
I	2872.00		NIST
Tboil	540.73	K	Relay (1.0) Calculated Property
Tc	816.49	K	Relay (1.0) Calculated Property
Tfus	[502.93; 503.80]	K
Tfus	502.93 ± 0.20	K	NIST
Tfus	503.80 ± 0.20	K	NIST
Vc	0.539	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Simazine.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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.