Chemical Properties of Phenol, 2,4,5-trichloro- (CAS 95-95-4)

InChI

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

InChI Key

LHJGJYXLEPZJPM-UHFFFAOYSA-N

Formula

C6H3Cl3O

SMILES

Oc1cc(Cl)c(Cl)cc1Cl

Molecular Weight¹

197.45

CAS

95-95-4

Other Names

• 2,4,5-Trichlorophenol
• Collunosol
• Dowcide 2
• Dowicide 2
• NCI-C61187
• NSC 2266
• Nurelle
• Preventol I
• Rcra waste number U230
• TCP

• 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_fusH : Enthalpy of fusion at a given temperature (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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	-173.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.93	kJ/mol	Joback Calculated Property
ΔvapH°	70.00	kJ/mol	Relay (1.0) Calculated Property
IE	8.62	eV	Relay (1.0) Calculated Property
log10WS	[-2.21; -2.21]
log10WS	-2.21		Aq. Solubility Prediction
log10WS	-2.21		Estimated Solubility
logPoct/wat	3.352		Crippen Calculated Property
McVol	114.230	ml/mol	McGowan Calculated Property
Inp	[231.90; 1392.00]
Inp	1362.00		NIST
Inp	1356.00		NIST
Inp	1338.00		NIST
Inp	1356.00		NIST
Inp	1370.00		NIST
Inp	1384.00		NIST
Inp	1362.00		NIST
Inp	1342.00		NIST
Inp	1355.00		NIST
Inp	1359.00		NIST
Inp	1335.00		NIST
Inp	1346.00		NIST
Inp	1381.10		NIST
Inp	1322.00		NIST
Inp	1338.00		NIST
Inp	1391.00		NIST
Inp	1392.00		NIST
Inp	1327.00		NIST
Inp	1362.00		NIST
Inp	Outlier 231.90		NIST
Inp	1381.10		NIST
Inp	Outlier 231.90		NIST
Inp	1356.00		NIST
Inp	1338.00		NIST
Inp	1327.00		NIST
Inp	1342.00		NIST
Inp	1322.00		NIST
I	[2420.00; 2476.00]
I	2458.00		NIST
I	2453.00		NIST
I	2460.00		NIST
I	2476.00		NIST
I	2458.00		NIST
I	Outlier 2420.00		NIST
I	2444.00		NIST
I	2458.00		NIST
Tboil	506.41	K	Relay (1.0) Calculated Property
Tfus	[339.00; 342.00]	K
Tfus	340.85	K	Aq. Solubility Prediction
Tfus	341.20 ± 0.20	K	NIST
Tfus	342.00 ± 0.20	K	NIST
Tfus	339.00 ± 3.00	K	NIST

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[203.58; 233.73]	J/mol×K	[566.43; 818.64]
Cp,gas	203.58	J/mol×K	566.43	Joback Calculated Property
Cp,gas	209.72	J/mol×K	608.47	Joback Calculated Property
Cp,gas	215.30	J/mol×K	650.50	Joback Calculated Property
Cp,gas	220.41	J/mol×K	692.54	Joback Calculated Property
Cp,gas	225.12	J/mol×K	734.57	Joback Calculated Property
Cp,gas	229.54	J/mol×K	776.61	Joback Calculated Property
Cp,gas	233.73	J/mol×K	818.64	Joback Calculated Property
η	[0.0000637; 0.0008360]	Pa×s	[410.32; 566.43]
η	0.0008360	Pa×s	410.32	Joback Calculated Property
η	0.0004789	Pa×s	436.34	Joback Calculated Property
η	0.0002921	Pa×s	462.36	Joback Calculated Property
η	0.0001878	Pa×s	488.38	Joback Calculated Property
η	0.0001263	Pa×s	514.39	Joback Calculated Property
η	0.0000882	Pa×s	540.41	Joback Calculated Property
η	0.0000637	Pa×s	566.43	Joback Calculated Property
ΔfusH	[21.59; 21.59]	kJ/mol	[340.30; 340.30]
ΔfusH	21.59	kJ/mol	340.30	NIST
ΔfusH	21.59	kJ/mol	340.30	NIST
ΔvapH	54.50	kJ/mol	435.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.21; 202.64]	kPa	[345.00; 599.79]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.36469e+01
Coefficient B			-4.70213e+03
Coefficient C			-3.56740e+01
Temperature range, min.			345.00
Temperature range, max.			599.79
Pvap	0.21	kPa	345.00	Calculated Property
Pvap	0.76	kPa	373.31	Calculated Property
Pvap	2.22	kPa	401.62	Calculated Property
Pvap	5.59	kPa	429.93	Calculated Property
Pvap	12.42	kPa	458.24	Calculated Property
Pvap	24.98	kPa	486.55	Calculated Property
Pvap	46.25	kPa	514.86	Calculated Property
Pvap	79.96	kPa	543.17	Calculated Property
Pvap	130.46	kPa	571.48	Calculated Property
Pvap	202.64	kPa	599.79	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 2,4,5-trichloro-.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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