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_p : 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
Ip	[2420.00; 2476.00]
Ip	2458.00		NIST
Ip	2453.00		NIST
Ip	2460.00		NIST
Ip	2476.00		NIST
Ip	2458.00		NIST
Ip	Outlier 2420.00		NIST
Ip	2444.00		NIST
Ip	2458.00		NIST
Tboil	506.41	K	Relay (1.0) Calculated Property
Tfus	[339.00; 342.00]	K
Tfus	341.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
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
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
Cp,gas	[137.71; 251.50]	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			2.18800e+01
Coefficient B			5.50900e-01
Coefficient C			-5.17280e-04
Coefficient D			1.96000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	137.71	J/mol×K	273.00	Calculated Property
Cp,gas	160.71	J/mol×K	353.78	Calculated Property
Cp,gas	179.68	J/mol×K	434.56	Calculated Property
Cp,gas	195.23	J/mol×K	515.33	Calculated Property
Cp,gas	207.98	J/mol×K	596.11	Calculated Property
Cp,gas	218.56	J/mol×K	676.89	Calculated Property
Cp,gas	227.58	J/mol×K	757.67	Calculated Property
Cp,gas	235.66	J/mol×K	838.44	Calculated Property
Cp,gas	243.43	J/mol×K	919.22	Calculated Property
Cp,gas	251.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0056130; 0.0000589]	Pa×s	[340.84; 573.05]	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			-1.64285e+01
Coefficient B			3.83304e+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.			340.84
Temperature range, max.			573.05
η	0.0056130	Pa×s	340.84	Calculated Property
η	0.0025439	Pa×s	366.64	Calculated Property
η	0.0012794	Pa×s	392.44	Calculated Property
η	0.0007004	Pa×s	418.24	Calculated Property
η	0.0004112	Pa×s	444.04	Calculated Property
η	0.0002560	Pa×s	469.84	Calculated Property
η	0.0001674	Pa×s	495.65	Calculated Property
η	0.0001142	Pa×s	521.45	Calculated Property
η	0.0000807	Pa×s	547.25	Calculated Property
η	0.0000589	Pa×s	573.05	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.21; 202.64]	kPa	[345.00; 599.79]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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
Pvap	[0.13; 100.31]	kPa	[345.00; 525.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.59985e+01
Coefficient B			-5.57355e+03
Coefficient C			-3.56740e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			345.00
Temperature range, max.			525.00
Pvap	0.13	kPa	345.00	Calculated Property
Pvap	0.40	kPa	365.00	Calculated Property
Pvap	1.04	kPa	385.00	Calculated Property
Pvap	2.48	kPa	405.00	Calculated Property
Pvap	5.38	kPa	425.00	Calculated Property
Pvap	10.83	kPa	445.00	Calculated Property
Pvap	20.42	kPa	465.00	Calculated Property
Pvap	36.39	kPa	485.00	Calculated Property
Pvap	61.73	kPa	505.00	Calculated Property
Pvap	100.31	kPa	525.00	Calculated Property

Similar Compounds

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

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

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