Chemical Properties of 2,3,4,5,6-Pentachloroaniline (CAS 527-20-8)

InChI

InChI=1S/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2

InChI Key

KHCZSJXTDDHLGJ-UHFFFAOYSA-N

Formula

C6H2Cl5N

SMILES

Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Molecular Weight¹

265.35

CAS

527-20-8

Other Names

• Benzenamine, 2,3,4,5,6-pentachloro-
• Aniline, 2,3,4,5,6-pentachloro-
• Pentachloroaminobenzene
• Pentachloroaniline
• PCA
• 2,3,4,5,6-Pentachlorobenzenamine

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• 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
ω	0.5723		Relay (1.0) Calculated Property
ΔfH°gas	-10.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.57	kJ/mol	Joback Calculated Property
ΔvapH°	81.83	kJ/mol	Relay (1.0) Calculated Property
IE	8.17	eV	Relay (1.0) Calculated Property
log10WS	-4.91		Relay (1.0) Calculated Property
logPoct/wat	4.536		Crippen Calculated Property
McVol	142.820	ml/mol	McGowan Calculated Property
Pc	3602.88	kPa	Joback Calculated Property
Inp	[1782.00; 1782.00]
Inp	1782.00		NIST
Inp	1782.00		NIST
Tboil	600.17	K	Relay (1.0) Calculated Property
Tc	888.16	K	Relay (1.0) Calculated Property
Tfus	507.06 ± 0.20	K	NIST
Vc	0.512	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[18.70; 18.70]	kJ/mol	[505.80; 505.80]
ΔfusH	18.70	kJ/mol	505.80	NIST
ΔfusH	18.70	kJ/mol	505.80	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[175.66; 272.47]	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			1.05970e+02
Coefficient B			2.93300e-01
Coefficient C			-1.44000e-04
Coefficient D			1.72000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.66	J/mol×K	273.00	Calculated Property
Cp,gas	192.47	J/mol×K	353.78	Calculated Property
Cp,gas	207.64	J/mol×K	434.56	Calculated Property
Cp,gas	221.23	J/mol×K	515.33	Calculated Property
Cp,gas	233.28	J/mol×K	596.11	Calculated Property
Cp,gas	243.86	J/mol×K	676.89	Calculated Property
Cp,gas	253.01	J/mol×K	757.67	Calculated Property
Cp,gas	260.79	J/mol×K	838.44	Calculated Property
Cp,gas	267.26	J/mol×K	919.22	Calculated Property
Cp,gas	272.47	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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