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
• Phenol, 5-chloro-2-(2,4-dichlorophenoxy)-
• Phenyl ether, 2'-hydroxy-2,4,4'-trichloro-
• Sapoderm
• SterZac
• TCCP

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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.
• 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
ΔfG°	-49.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-209.11	kJ/mol	Joback Calculated Property
ΔfusH°	33.31	kJ/mol	Joback Calculated Property
ΔvapH°	77.42	kJ/mol	Joback Calculated Property
log10WS	[-4.46; -4.46]
log10WS	-4.46		Aq. Sol...
log10WS	-4.46		Estimat...
logPoct/wat	5.145		Crippen Calculated Property
McVol	180.880	ml/mol	McGowan Calculated Property
Pc	3333.53	kPa	Joback Calculated Property
Inp	[2114.00; 2114.00]
Inp	2114.00		NIST
Inp	2114.00		NIST
Tboil	757.59	K	Joback Calculated Property
Tc	1022.29	K	Joback Calculated Property
Tfus	329.70	K	Aq. Sol...
Vc	0.623	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[411.53; 461.64]	J/mol×K	[757.59; 1022.29]
Cp,gas	411.53	J/mol×K	757.59	Joback Calculated Property
Cp,gas	421.30	J/mol×K	801.71	Joback Calculated Property
Cp,gas	430.36	J/mol×K	845.82	Joback Calculated Property
Cp,gas	438.82	J/mol×K	889.94	Joback Calculated Property
Cp,gas	446.77	J/mol×K	934.06	Joback Calculated Property
Cp,gas	454.34	J/mol×K	978.17	Joback Calculated Property
Cp,gas	461.64	J/mol×K	1022.29	Joback Calculated Property
η	[0.0000104; 0.0001157]	Pa×s	[539.11; 757.59]
η	0.0001157	Pa×s	539.11	Joback Calculated Property
η	0.0000682	Pa×s	575.52	Joback Calculated Property
η	0.0000428	Pa×s	611.94	Joback Calculated Property
η	0.0000283	Pa×s	648.35	Joback Calculated Property
η	0.0000196	Pa×s	684.76	Joback Calculated Property
η	0.0000141	Pa×s	721.18	Joback Calculated Property
η	0.0000104	Pa×s	757.59	Joback 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
• Isopropyl myristate + Triclosan
• 1-Octanol + Triclosan
• Heptane + Triclosan

Sources

• 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

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