Atrazine (CAS 1912-24-9)

InChI

InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

InChI Key

MXWJVTOOROXGIU-UHFFFAOYSA-N

Formula

C8H14ClN5

SMILES

CCNc1nc(Cl)nc(NC(C)C)n1

Molecular Weight¹

215.68

CAS

1912-24-9

Other Names

1,3,5-Triazine-2,4-diamine, 6-chloro-N2-ethyl-N4-(1-methylethyl)-
1,3,5-triazine-2,4-diamine, 6-chloro-N-ethyl-N'-(1-methylethyl)-
1-Chloro-3-(ethylamino)-5-(isopropylamino)-2,4,6-triazine
1-Chloro-3-(ethylamino)-5-(isopropylamino)-s-triazine
2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin
2-Chloro-4-(2-propylamino)-6-(ethylamino)-s-triazine
2-Chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine
2-Chloro-4-(ethylamino)-6-(isopropylamino)-s-triazine
2-Chloro-4-ethylamineisopropylamine-s-triazine
2-Ethylamino-4-isopropylamino-6-chloro-s-triazine
2-chloro-4-(ethylamino)-6-(isopropylamino)triazine
2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine
2-chloro-4-ethylamino-6-isopropylamino-s-triazine
6-Chloro-4-(ethylamino)-2-(isopropylamino)-s-triazine
6-chloro-N'-ethyl-N-propan-2-yl-1,3,5-triazine-2,4-diamine
6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine
A 361
ATZ
Aatram
Aatrex
Aatrex 4L
Aatrex 4LC
Aatrex 80W
Aatrex nine-O
Actinite PK
Aktikon
Aktikon PK
Aktinit A
Aktinit PK
Argezin
Atazinax
Atraflow
Atraflow plus
Atrasine
Atrataf
Atratol
Atratol A
Atrazine 4L
Atrazine 80W
Atred
Atrex
Attrex
Azinotox 500
Candex
Cekuzina-T
Crisamina
Crisatrina
Crisazine
Farmco atrazine
Farmozine
Fenamin
Fenamine
Fenatrol
Fogard
G 30027
Geigy 30,027
Gesaprim 50
Gesoprim
Griffex
Griffex 4l
Hungazin PK
Inakor
Laddock
Maizina
Mebazine
Pitezin
Primatol
Primatol A
Primaze
Primoleo
Radazin T
Radizin
Radizine
Strazine
Vectal
Vectal SC
Weedex A
Wonuk
Zeaphos
Zeapos
Zeazin
Zeazine
akticon
atranex
atrazin
azoprim
chromozin
cyazin
gesamprim
gesaprim
herbatoxol
hungazin
oleogesaprim
radazin
s-triazine, 2-chloro-4-(ethylamino)-6-(isopropylamino)-
triazine A 1294
zeopos

Δ_cH°_solid : Standard solid enthalpy of combustion (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).
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.
T_fus : Normal melting (fusion) point (K).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
Δ_cH°_solid	-5047.20 ± 8.90	kJ/mol	NIST
Δ_fH°_gas	-42.47	kJ/mol	Relay (1.0) Calculated Property
Δ_fH°_solid	-125.40 ± 9.50	kJ/mol	NIST
Δ_vapH°	104.49	kJ/mol	Relay (1.0) Calculated Property
log₁₀WS	[-3.85; -3.49]
log₁₀WS	-3.80		Aq. Solubility Prediction
log₁₀WS	-3.85		Estimated Solubility
log₁₀WS	-3.49		Rytting (2005)
logP_oct/wat	1.777		Crippen Calculated Property
McVol	161.960	ml/mol	McGowan Calculated Property
I_np	[294.98; 1762.00]
I_np	1708.00		NIST
I_np	1712.00		NIST
I_np	1729.00		NIST
I_np	1711.00		NIST
I_np	1726.00		NIST
I_np	1726.00		NIST
I_np	1724.00		NIST
I_np	1752.00		NIST
I_np	1710.00		NIST
I_np	1705.00		NIST
I_np	1748.00		NIST
I_np	1752.00		NIST
I_np	1696.00		NIST
I_np	1762.00		NIST
I_np	1700.00		NIST
I_np	1700.00		NIST
I_np	1755.00		NIST
I_np	1755.00		NIST
I_np	1755.00		NIST
I_np	1752.00		NIST
I_np	1691.00		NIST
I_np	1699.00		NIST
I_np	1699.00		NIST
I_np	1711.00		NIST
I_np	Outlier 294.98		NIST
I_np	1762.00		NIST
I_np	1708.00		NIST
I_np	1726.00		NIST
I_np	1748.00		NIST
I_np	1752.00		NIST
I	[2722.00; 2805.00]
I	2722.00		NIST
I	2747.00		NIST
I	2722.00		NIST
I	2805.00		NIST
I	2776.00		NIST
I	2776.00		NIST
I	2805.00		NIST
T_fus	[447.00; 450.49]	K
T_fus	447.00	K	Measurement and Correlation of Solubility of 2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine in Different Organic Solvents
T_fus	447.53	K	Aq. Solubility Prediction
T_fus	450.49 ± 0.20	K	NIST
T_fus	450.20 ± 0.20	K	NIST

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
Δ_fusH	38.15	kJ/mol	449.70	NIST
Δ_subH	[113.80; 114.60]	kJ/mol	[339.00; 363.00]
Δ_subH	114.60	kJ/mol	339.00	NIST
Δ_subH	113.80	kJ/mol	363.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
P_vap	[1.33; 202.66]	kPa	[465.69; 658.24]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.74621e+01
Coefficient B			-7.99802e+03
Temperature range, min.			465.69
Temperature range, max.			658.24

P_vap	1.33	kPa	465.69	Calculated Property
P_vap	2.83	kPa	487.08	Calculated Property
P_vap	5.66	kPa	508.48	Calculated Property
P_vap	10.68	kPa	529.87	Calculated Property
P_vap	19.18	kPa	551.27	Calculated Property
P_vap	32.98	kPa	572.66	Calculated Property
P_vap	54.53	kPa	594.06	Calculated Property
P_vap	87.08	kPa	615.45	Calculated Property
P_vap	134.74	kPa	636.85	Calculated Property
P_vap	202.66	kPa	658.24	Calculated Property

Similar Compounds

s-Triazine, 2-chloro-4-(isopropylamino)-6-(methylamino)-.

1,3,5-Triazine-2,4-diamine, 6-chloro-N-ethyl-.

1,3,5-Triazine-2,4-diamine, 6-chloro-N-(1-methylpropyl)-N'-ethyl-.

6-Chloro-N,N'-(cyclopropyl)-[1,3,5]triazine-2,4-diamine.

6-Chloro-N,N'-(1-methylpropyl)-[1,3,5]triazine-2,4-diamine.

2-[[4-chloro-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile.

Find more compounds similar to Atrazine.

Mixtures

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
Octanol/Water Partition Coefficient of Selected Herbicides: Determination Using Shake-Flask Method and Reversed-Phase High-Performance Liquid Chromatography
Measurement and Correlation of Solubility of 2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine in Different Organic Solvents
Aqueous Solubility Prediction Method
Estimated Solubility Method
Aqueous and cosolvent solubility data for drug-like organic compounds
McGowan Method
NIST Webbook
The Yaws Handbook of Vapor Pressure

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Chemical Properties of Atrazine (CAS 1912-24-9)