Chemical Properties of 2,3,4,5,6-PENTACHLOROTOLUENE (CAS 877-11-2)

InChI

InChI=1S/C7H3Cl5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3

InChI Key

AVSIMRGRHWKCAY-UHFFFAOYSA-N

Formula

C7H3Cl5

SMILES

Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Molecular Weight¹

264.37

CAS

877-11-2

Other Names

• Benzene, pentachloromethyl-
• Methylpentachlorobenzene
• Toluene, 2,3,4,5,6-pentachloro-

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• 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	0.4671		Relay (1.0) Calculated Property
ΔfH°gas	-47.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.97	kJ/mol	Joback Calculated Property
ΔvapH°	72.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-6.60		Relay (1.0) Calculated Property
logPoct/wat	5.262		Crippen Calculated Property
McVol	146.930	ml/mol	McGowan Calculated Property
Pc	3022.28	kPa	Joback Calculated Property
Tboil	574.90	K	Relay (1.0) Calculated Property
Tc	819.70	K	Relay (1.0) Calculated Property
Tfus	[497.00; 497.95]	K
Tfus	497.95	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	497.00 ± 2.00	K	NIST
Vc	0.548	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[176.50; 288.09]	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			9.85700e+01
Coefficient B			3.26420e-01
Coefficient C			-1.55000e-04
Coefficient D			1.81000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.50	J/mol×K	273.00	Calculated Property
Cp,gas	195.45	J/mol×K	353.78	Calculated Property
Cp,gas	212.63	J/mol×K	434.56	Calculated Property
Cp,gas	228.10	J/mol×K	515.33	Calculated Property
Cp,gas	241.91	J/mol×K	596.11	Calculated Property
Cp,gas	254.12	J/mol×K	676.89	Calculated Property
Cp,gas	264.78	J/mol×K	757.67	Calculated Property
Cp,gas	273.96	J/mol×K	838.44	Calculated Property
Cp,gas	281.71	J/mol×K	919.22	Calculated Property
Cp,gas	288.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004444; 0.0002658]	Pa×s	[497.48; 591.86]	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			-1.09417e+01
Coefficient B			1.60328e+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.			497.48
Temperature range, max.			591.86
η	0.0004444	Pa×s	497.48	Calculated Property
η	0.0004158	Pa×s	507.96	Calculated Property
η	0.0003901	Pa×s	518.45	Calculated Property
η	0.0003669	Pa×s	528.94	Calculated Property
η	0.0003459	Pa×s	539.42	Calculated Property
η	0.0003268	Pa×s	549.91	Calculated Property
η	0.0003095	Pa×s	560.40	Calculated Property
η	0.0002936	Pa×s	570.89	Calculated Property
η	0.0002791	Pa×s	581.37	Calculated Property
η	0.0002658	Pa×s	591.86	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[441.99; 594.52]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.65505e+01
Coefficient B			-5.54934e+03
Coefficient C			-1.00764e+02
Temperature range, min.			441.99
Temperature range, max.			594.52
Pvap	1.33	kPa	441.99	Calculated Property
Pvap	2.88	kPa	458.94	Calculated Property
Pvap	5.80	kPa	475.89	Calculated Property
Pvap	10.99	kPa	492.83	Calculated Property
Pvap	19.75	kPa	509.78	Calculated Property
Pvap	33.88	kPa	526.73	Calculated Property
Pvap	55.78	kPa	543.68	Calculated Property
Pvap	88.51	kPa	560.62	Calculated Property
Pvap	135.91	kPa	577.57	Calculated Property
Pvap	202.65	kPa	594.52	Calculated Property

Similar Compounds

Find more compounds similar to 2,3,4,5,6-PENTACHLOROTOLUENE.

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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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