Chemical Properties of Phenol, 2,4,6-trichloro- (CAS 88-06-2)

InChI

InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

InChI Key

LINPIYWFGCPVIE-UHFFFAOYSA-N

Formula

C6H3Cl3O

SMILES

Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

197.45

CAS

88-06-2

Other Names

• 1,3,5-Trichloro-2-hydroxybenzene
• 1,3,5-Trichlorophenol
• 2,4,6 T
• 2,4,6-Trichlorfenol
• 2,4,6-Trichlorophenol
• Dowcide 2S
• Dowicide 2S
• NCI-C02904
• NSC 2165
• Omal
• Phenachlor
• Rcra waste number U231
• Trichloro-2-hydroxybenzene

• ω : Acentric Factor.
• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_sub : Sublimation pressure (kPa).
• P_vap : Vapor 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	0.5254		Relay (1.0) Calculated Property
ΔfG°	-97.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-154.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.93	kJ/mol	Joback Calculated Property
ΔsubH°	82.30 ± 0.30	kJ/mol	NIST
ΔvapH°	[66.10; 67.20]	kJ/mol
ΔvapH°	67.20 ± 0.30	kJ/mol	NIST
ΔvapH°	66.10 ± 0.40	kJ/mol	NIST
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	[-2.34; -2.34]
log10WS	-2.34		Aq. Solubility Prediction
log10WS	-2.34		Estimated Solubility
logPoct/wat	3.352		Crippen Calculated Property
McVol	114.230	ml/mol	McGowan Calculated Property
Pc	4723.61	kPa	Joback Calculated Property
Inp	[231.00; 1386.00]
Inp	1346.00		NIST
Inp	1331.00		NIST
Inp	1346.00		NIST
Inp	1360.00		NIST
Inp	1367.00		NIST
Inp	1349.00		NIST
Inp	1335.00		NIST
Inp	1330.00		NIST
Inp	1326.00		NIST
Inp	1358.00		NIST
Inp	1349.00		NIST
Inp	1327.00		NIST
Inp	1339.00		NIST
Inp	1376.20		NIST
Inp	1347.00		NIST
Inp	1348.00		NIST
Inp	1335.00		NIST
Inp	1320.00		NIST
Inp	1325.00		NIST
Inp	1326.00		NIST
Inp	1336.00		NIST
Inp	1315.00		NIST
Inp	1365.00		NIST
Inp	1348.00		NIST
Inp	1369.00		NIST
Inp	1331.00		NIST
Inp	1383.00		NIST
Inp	1386.00		NIST
Inp	1349.00		NIST
Inp	Outlier 231.00		NIST
Inp	Outlier 232.09		NIST
Inp	Outlier 266.23		NIST
Inp	Outlier 266.60		NIST
Inp	1335.00		NIST
Inp	1327.00		NIST
Inp	1346.00		NIST
Inp	1349.00		NIST
I	[2270.00; 2355.43]
I	2301.00		NIST
I	2301.00		NIST
I	2306.00		NIST
I	2321.00		NIST
I	2344.63		NIST
I	2355.43		NIST
I	2343.02		NIST
I	2284.00		NIST
I	2270.00		NIST
I	2301.00		NIST
Tboil	519.20	K	NIST
Tc	785.03	K	Relay (1.0) Calculated Property
Tfus	340.90	K	Aq. Solubility Prediction
Vc	0.399	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[203.55; 233.71]	J/mol×K	[566.23; 818.35]
Cp,gas	203.55	J/mol×K	566.23	Joback Calculated Property
Cp,gas	209.69	J/mol×K	608.25	Joback Calculated Property
Cp,gas	215.28	J/mol×K	650.27	Joback Calculated Property
Cp,gas	220.38	J/mol×K	692.29	Joback Calculated Property
Cp,gas	225.09	J/mol×K	734.31	Joback Calculated Property
Cp,gas	229.51	J/mol×K	776.33	Joback Calculated Property
Cp,gas	233.71	J/mol×K	818.35	Joback Calculated Property
η	[0.0000638; 0.0008360]	Pa×s	[410.32; 566.23]
η	0.0008360	Pa×s	410.32	Joback Calculated Property
η	0.0004792	Pa×s	436.31	Joback Calculated Property
η	0.0002925	Pa×s	462.29	Joback Calculated Property
η	0.0001881	Pa×s	488.28	Joback Calculated Property
η	0.0001265	Pa×s	514.26	Joback Calculated Property
η	0.0000884	Pa×s	540.25	Joback Calculated Property
η	0.0000638	Pa×s	566.23	Joback Calculated Property
ΔvapH	[58.20; 62.50]	kJ/mol	[359.00; 434.00]
ΔvapH	62.50	kJ/mol	359.00	NIST
ΔvapH	58.20	kJ/mol	403.50	NIST
ΔvapH	58.80	kJ/mol	434.00	NIST
Psub	[1.77e-03; 0.09]	kPa	[299.40; 340.30]
Psub	1.77e-03	kPa	299.40	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	2.45e-03	kPa	302.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	3.19e-03	kPa	305.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	4.40e-03	kPa	308.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	5.93e-03	kPa	311.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	8.05e-03	kPa	314.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.01	kPa	316.80	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.01	kPa	316.80	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.01	kPa	317.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.01	kPa	320.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.02	kPa	323.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.03	kPa	326.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.03	kPa	329.40	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.05	kPa	332.50	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.06	kPa	335.50	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.08	kPa	338.20	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
Psub	0.09	kPa	340.30	Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.16; 202.64]	kPa	[344.95; 597.52]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41306e+01
Coefficient B			-4.96669e+03
Coefficient C			-3.43460e+01
Temperature range, min.			344.95
Temperature range, max.			597.52
Pvap	0.16	kPa	344.95	Calculated Property
Pvap	0.59	kPa	373.01	Calculated Property
Pvap	1.80	kPa	401.08	Calculated Property
Pvap	4.71	kPa	429.14	Calculated Property
Pvap	10.86	kPa	457.20	Calculated Property
Pvap	22.56	kPa	485.27	Calculated Property
Pvap	43.01	kPa	513.33	Calculated Property
Pvap	76.34	kPa	541.39	Calculated Property
Pvap	127.60	kPa	569.46	Calculated Property
Pvap	202.64	kPa	597.52	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 2,4,6-trichloro-.

Mixtures

• Phenol, 2,4,6-trichloro- + Carbon dioxide
• Phenol, 2,4,6-trichloro- + Carbon dioxide + Methyl Alcohol
• Phenol, 2,4,6-trichloro- + Carbon dioxide + Acetone

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Investigating the solubility of chlorophenols in hydrophobic ionic liquids
• Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
• Solubilities of Some Chlorophenols in Supercritical CO2 in the Presence and Absence of Cosolvents
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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