Chemical Properties of Triclosan (CAS 3380-34-5)

InChI

InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

InChI Key

XEFQLINVKFYRCS-UHFFFAOYSA-N

Formula

C12H7Cl3O2

SMILES

Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

Molecular Weight¹

289.54

CAS

3380-34-5

Other Names

• 2',4',4-trichloro-2-hydroxydiphenyl ether
• 2',4,4'-trichloro-2-hydroxydiphenyl ether
• 2,2'-oxybis(1',5'-dichlorophenyl-5-chlorophenol)
• 2,4,4'-trichloro-2'-hydroxydiphenyl ether
• 2-hydroxy-2',4,4'-trichlorodiphenyl ether
• 3-chloro-6-(2,4-dichlorophenoxy)phenol
• 4-chloro-2-hydroxyphenyl 2,4-dichlorophenyl ether
• 5-chloro-2-(2,4-dichlorophenoxy)phenol
• Aquasept
• CH 3565
• CH-3635
• Cloxifenolum
• DP 300
• Ether, 2'-hydroxy-2,4,4'-trichlorodiphenyl
• Gamophen
• Irgasan
• Irgasan DP300
• Phenyl ether, 2'-hydroxy-2,4,4'-trichloro-
• Sapoderm
• SterZac
• TCCP
• phenol, 5-chloro-2-(2,4-dichlorophenoxy)-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-210.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.31	kJ/mol	Joback Calculated Property
ΔvapH°	100.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.05	eV	Relay (1.0) Calculated Property
log10WS	[-4.46; -4.46]
log10WS	-4.46		Aq. Solubility Prediction
log10WS	-4.46		Estimated Solubility
logPoct/wat	5.145		Crippen Calculated Property
McVol	180.880	ml/mol	McGowan Calculated Property
Inp	[2114.00; 2114.00]
Inp	2114.00		NIST
Inp	2114.00		NIST
Tboil	592.10	K	Relay (1.0) Calculated Property
Tfus	[329.70; 330.15]	K
Tfus	330.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	329.70	K	Aq. Solubility Prediction

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[225.69; 457.98]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.23200e+01
Coefficient B			9.19300e-01
Coefficient C			-6.96840e-04
Coefficient D			2.13200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	225.69	J/mol×K	273.00	Calculated Property
Cp,gas	269.77	J/mol×K	353.78	Calculated Property
Cp,gas	307.71	J/mol×K	434.56	Calculated Property
Cp,gas	340.18	J/mol×K	515.33	Calculated Property
Cp,gas	367.87	J/mol×K	596.11	Calculated Property
Cp,gas	391.43	J/mol×K	676.89	Calculated Property
Cp,gas	411.55	J/mol×K	757.67	Calculated Property
Cp,gas	428.89	J/mol×K	838.44	Calculated Property
Cp,gas	444.15	J/mol×K	919.22	Calculated Property
Cp,gas	457.98	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0230658; 0.0000147]	Pa×s	[329.92; 715.79]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.74157e+01
Coefficient B			4.50225e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			329.92
Temperature range, max.			715.79
η	0.0230658	Pa×s	329.92	Calculated Property
η	0.0048016	Pa×s	372.80	Calculated Property
η	0.0013817	Pa×s	415.67	Calculated Property
η	0.0005019	Pa×s	458.55	Calculated Property
η	0.0002168	Pa×s	501.42	Calculated Property
η	0.0001069	Pa×s	544.30	Calculated Property
η	0.0000584	Pa×s	587.17	Calculated Property
η	0.0000347	Pa×s	630.04	Calculated Property
η	0.0000220	Pa×s	672.92	Calculated Property
η	0.0000147	Pa×s	715.79	Calculated Property

Similar Compounds

Find more compounds similar to Triclosan.

Mixtures

• Ethanol + Triclosan
• 1-Propanol + Triclosan
• 1-Butanol + Triclosan
• 1-Pentanol + Triclosan
• 1-Hexanol + Triclosan
• Trichloromethane + Triclosan
• Tetradecanoic acid, 1-methylethyl ester + Triclosan
• 1-Octanol + Triclosan
• Heptane + Triclosan
• 1-Heptanol + Triclosan

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).
• 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
• Solubility of triclosan and iodopropynyl butylcarbamate in pure alkanols at several temperatures
• Solubility of the Antimicrobial Agent Triclosan in Organic Solvents of Different Hydrogen Bonding Capabilities at Several Temperatures
• Joback 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.
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.