Chemical Properties of p-Chloroaniline (CAS 106-47-8)

InChI

InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

InChI Key

QSNSCYSYFYORTR-UHFFFAOYSA-N

Formula

C6H6ClN

SMILES

Nc1ccc(Cl)cc1

Molecular Weight¹

127.57

CAS

106-47-8

Other Names

• 1-amino-4-chlorobenzene
• 4-Amino-1-chlorobenzene
• 4-Aminochlorobenzene
• 4-CHLORO-BENZENAMINE
• 4-Chloranilin
• 4-Chloro-1-aminobenzene
• 4-Chlorophenylamine
• 4-chloroaniline
• 4-chlorobenzenamine
• Aniline, 4-chloro-
• Aniline, p-chloro-
• Benzeneamine, 4-chloro
• NCI-C02039
• NSC 36941
• Rcra waste number P024
• benzenamine, 4-chloro-
• benzene, 1-amino-4-chloro-
• p-Aminochlorobenzene
• p-Ca
• p-Chloraniline
• p-Chlorophenylamine

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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_c : Critical 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	0.4286		Relay (1.0) Calculated Property
PAff	873.80	kJ/mol	NIST
BasG	842.00	kJ/mol	NIST
ΔcH°liquid	-3339.00 ± 13.00	kJ/mol	NIST
ΔcH°solid	-3208.80 ± 1.90	kJ/mol	NIST
ΔfG°	156.94	kJ/mol	Joback Calculated Property
ΔfH°gas	54.00	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-33.30	kJ/mol	NIST
ΔfusH°	20.47	kJ/mol	Heat Capacities of Chloroanilines and Chloronitrobenzenes
ΔsubH°	80.50 ± 0.30	kJ/mol	NIST
ΔvapH°	[48.95; 62.30]	kJ/mol
ΔvapH°	62.30 ± 0.50	kJ/mol	NIST
ΔvapH°	48.95	kJ/mol	NIST
IE	[7.80; 8.18]	eV
IE	7.80 ± 0.10	eV	NIST
IE	8.00	eV	NIST
IE	8.18	eV	NIST
log10WS	[-1.66; -1.66]
log10WS	-1.66		Aq. Solubility Prediction
log10WS	-1.66		Estimated Solubility
logPoct/wat	1.922		Crippen Calculated Property
McVol	93.860	ml/mol	McGowan Calculated Property
Pc	4704.19	kPa	Joback Calculated Property
Inp	[202.80; 1204.00]
Inp	1159.00		NIST
Inp	1204.00		NIST
Inp	1204.00		NIST
Inp	1201.00		NIST
Inp	1160.00		NIST
Inp	1160.00		NIST
Inp	1160.00		NIST
Inp	1157.00		NIST
Inp	1198.00		NIST
Inp	1159.00		NIST
Inp	1161.00		NIST
Inp	Outlier 202.80		NIST
Inp	1160.00		NIST
Inp	Outlier 202.80		NIST
I	[2100.00; 2130.00]
I	2100.00		NIST
I	2130.00		NIST
I	2100.00		NIST
I	2100.00		NIST
Tboil	[505.20; 505.45]	K
Tboil	505.20	K	NIST
Tboil	505.45 ± 1.00	K	NIST
Tc	724.98	K	Relay (1.0) Calculated Property
Tfus	[339.65; 344.40]	K
Tfus	343.00	K	The fusion thermochemistry of self-associated aromatic compounds at 298.15 K studied by solution calorimetry
Tfus	344.40	K	Aq. Solubility Prediction
Tfus	343.65 ± 0.50	K	NIST
Tfus	343.70 ± 0.20	K	NIST
Tfus	342.65 ± 1.50	K	NIST
Tfus	341.15 ± 2.00	K	NIST
Tfus	Outlier 339.65 ± 3.00	K	NIST
Tfus	344.15 ± 1.00	K	NIST
Tfus	343.15 ± 1.50	K	NIST
Tfus	343.70 ± 0.50	K	NIST
Tfus	342.15 ± 0.50	K	NIST
Vc	0.314	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[171.59; 218.46]	J/mol×K	[478.50; 716.77]
Cp,gas	171.59	J/mol×K	478.50	Joback Calculated Property
Cp,gas	180.92	J/mol×K	518.21	Joback Calculated Property
Cp,gas	189.60	J/mol×K	557.92	Joback Calculated Property
Cp,gas	197.66	J/mol×K	597.63	Joback Calculated Property
Cp,gas	205.14	J/mol×K	637.35	Joback Calculated Property
Cp,gas	212.06	J/mol×K	677.06	Joback Calculated Property
Cp,gas	218.46	J/mol×K	716.77	Joback Calculated Property
Cp,solid	147.30	J/mol×K	305.00	NIST
ΔfusH	[16.90; 20.47]	kJ/mol	[342.80; 344.00]
ΔfusH	20.47	kJ/mol	342.80	NIST
ΔfusH	16.90	kJ/mol	344.00	NIST
ΔsubH	90.70	kJ/mol	293.00	NIST
ΔvapH	52.20	kJ/mol	434.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.22; 202.65]	kPa	[343.05; 536.61]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49028e+01
Coefficient B			-4.46985e+03
Coefficient C			-7.05800e+01
Temperature range, min.			343.05
Temperature range, max.			536.61
Pvap	0.22	kPa	343.05	Calculated Property
Pvap	0.74	kPa	364.56	Calculated Property
Pvap	2.08	kPa	386.06	Calculated Property
Pvap	5.15	kPa	407.57	Calculated Property
Pvap	11.41	kPa	429.08	Calculated Property
Pvap	23.11	kPa	450.58	Calculated Property
Pvap	43.39	kPa	472.09	Calculated Property
Pvap	76.42	kPa	493.60	Calculated Property
Pvap	127.42	kPa	515.10	Calculated Property
Pvap	202.65	kPa	536.61	Calculated Property
Pvap	[0.22; 4593.18]	kPa	[343.05; 754.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.42262e+01
Coefficient B			-1.00637e+04
Coefficient C			-9.73256e+00
Coefficient D			3.57991e-06
Temperature range, min.			343.05
Temperature range, max.			754.00
Pvap	0.22	kPa	343.05	Calculated Property
Pvap	2.32	kPa	388.71	Calculated Property
Pvap	13.72	kPa	434.37	Calculated Property
Pvap	54.55	kPa	480.03	Calculated Property
Pvap	164.04	kPa	525.69	Calculated Property
Pvap	402.91	kPa	571.36	Calculated Property
Pvap	852.49	kPa	617.02	Calculated Property
Pvap	1613.81	kPa	662.68	Calculated Property
Pvap	2809.88	kPa	708.34	Calculated Property
Pvap	4593.18	kPa	754.00	Calculated Property

Similar Compounds

Find more compounds similar to p-Chloroaniline.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Thermochemistry of phase transitions of aromatic amines: Estimation of the sublimation enthalpy at 298.15 K through the fusion enthalpy
• The fusion thermochemistry of self-associated aromatic compounds at 298.15 K studied by solution calorimetry
• Thermochemistry of adducts of some bivalent transition metal bromides with 4-chloroaniline
• Heat Capacities of Chloroanilines and Chloronitrobenzenes
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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