Chemical Properties of o-Chloroaniline (CAS 95-51-2)

InChI

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

InChI Key

AKCRQHGQIJBRMN-UHFFFAOYSA-N

Formula

C6H6ClN

SMILES

Nc1ccccc1Cl

Molecular Weight¹

127.57

CAS

95-51-2

Other Names

• 1-Amino-2-chlorobenzene
• 2-CHLORO-BENZENAMINE
• 2-Chlorobenzenamine
• 2-Chlorophenylamine
• 2-chloroaniline
• 2-chlorobenzamine
• 2-chlorobenzeneamine
• Aniline, o-chloro-
• Azoic diazo component 44, base
• Benzeneamine, 2-chloro-
• Fast Yellow GC Base
• NSC 6183
• benzenamine, 2-chloro-
• o-Aminochlorobenzene
• o-Chloraniline
• o-Chloroaminobenzene

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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°_liquid : Liquid 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_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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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	0.4095		Relay (1.0) Calculated Property
ΔcH°liquid	-3237.50 ± 1.40	kJ/mol	NIST
ΔfG°	156.94	kJ/mol	Joback Calculated Property
ΔfH°gas	51.75	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-4.64	kJ/mol	NIST
ΔfusH°	12.38	kJ/mol	Heat Capacities of Chloroanilines and Chloronitrobenzenes
ΔvapH°	[56.40; 57.10]	kJ/mol
ΔvapH°	56.40 ± 1.60	kJ/mol	NIST
ΔvapH°	57.10 ± 0.50	kJ/mol	NIST
IE	[7.90; 8.50]	eV
IE	8.50	eV	NIST
IE	7.90	eV	NIST
log10WS	[-1.52; -1.52]
log10WS	-1.52		Aq. Solubility Prediction
log10WS	-1.52		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	[1092.00; 1144.00]
Inp	Outlier 1144.00		NIST
Inp	1095.40		NIST
Inp	1126.00		NIST
Inp	1093.00		NIST
Inp	1095.00		NIST
Inp	1097.00		NIST
Inp	1093.00		NIST
Inp	1093.00		NIST
Inp	1094.00		NIST
Inp	1125.00		NIST
Inp	1092.00		NIST
Inp	1094.00		NIST
Inp	1092.00		NIST
I	[1879.00; 1901.00]
I	1879.00		NIST
I	1901.00		NIST
I	1879.00		NIST
I	1879.00		NIST
Tboil	[480.15; 482.15]	K
Tboil	480.15	K	KDB
Tboil	482.00	K	NIST
Tboil	482.15 ± 1.00	K	NIST
Tboil	481.99 ± 0.07	K	NIST
Tboil	480.20 ± 2.00	K	NIST
Tc	751.03	K	Relay (1.0) Calculated Property
Tfus	[264.90; 271.21]	K
Tfus	264.90	K	Aq. Solubility Prediction
Tfus	269.65 ± 0.50	K	NIST
Tfus	271.21 ± 0.05	K	NIST
Tfus	271.05 ± 0.10	K	NIST
Vc	0.320	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[8.81; 12.38]	kJ/mol	[269.20; 271.00]
ΔfusH	12.38	kJ/mol	269.20	NIST
ΔfusH	8.81	kJ/mol	271.00	NIST
ΔvapH	[50.70; 58.20]	kJ/mol	[311.50; 439.50]
ΔvapH	58.20 ± 1.40	kJ/mol	311.50	NIST
ΔvapH	57.10 ± 1.00	kJ/mol	312.00	NIST
ΔvapH	50.70	kJ/mol	439.50	NIST
ρl	[1183.26; 1202.38]	kg/m3	[303.15; 323.15]
ρl	1202.38	kg/m3	303.15	Study on thermo physical properties of binary mixture containing aromatic alcohol with aromatic, substituted aromatic amines at different temperatures interms of FT-IR, 1H NMR spectroscopic and DFT method
ρl	1197.56	kg/m3	308.15	Study on thermo physical properties of binary mixture containing aromatic alcohol with aromatic, substituted aromatic amines at different temperatures interms of FT-IR, 1H NMR spectroscopic and DFT method
ρl	1192.97	kg/m3	313.15	Study on thermo physical properties of binary mixture containing aromatic alcohol with aromatic, substituted aromatic amines at different temperatures interms of FT-IR, 1H NMR spectroscopic and DFT method
ρl	1187.92	kg/m3	318.15	Study on thermo physical properties of binary mixture containing aromatic alcohol with aromatic, substituted aromatic amines at different temperatures interms of FT-IR, 1H NMR spectroscopic and DFT method
ρl	1183.26	kg/m3	323.15	Study on thermo physical properties of binary mixture containing aromatic alcohol with aromatic, substituted aromatic amines at different temperatures interms of FT-IR, 1H NMR spectroscopic and DFT method
csound,fluid	[1402.00; 1470.00]	m/s	[303.15; 323.15]
csound,fluid	1470.00	m/s	303.15	Thermodynamic and acoustic properties of binary mixtures of ethers. V. Diisopropyl ether or oxolane with 2- or 3-chloroanilines at 303.15, 313.15 and 323.15 K
csound,fluid	1438.00	m/s	313.15	Thermodynamic and acoustic properties of binary mixtures of ethers. V. Diisopropyl ether or oxolane with 2- or 3-chloroanilines at 303.15, 313.15 and 323.15 K
csound,fluid	1402.00	m/s	323.15	Thermodynamic and acoustic properties of binary mixtures of ethers. V. Diisopropyl ether or oxolane with 2- or 3-chloroanilines at 303.15, 313.15 and 323.15 K

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[111.84; 251.55]	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			-2.79000e+00
Coefficient B			5.04100e-01
Coefficient C			-3.30560e-04
Coefficient D			8.08000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	111.84	J/mol×K	273.00	Calculated Property
Cp,gas	137.75	J/mol×K	353.78	Calculated Property
Cp,gas	160.48	J/mol×K	434.56	Calculated Property
Cp,gas	180.26	J/mol×K	515.33	Calculated Property
Cp,gas	197.36	J/mol×K	596.11	Calculated Property
Cp,gas	212.03	J/mol×K	676.89	Calculated Property
Cp,gas	224.53	J/mol×K	757.67	Calculated Property
Cp,gas	235.11	J/mol×K	838.44	Calculated Property
Cp,gas	244.04	J/mol×K	919.22	Calculated Property
Cp,gas	251.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[359.95; 511.63]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50330e+01
Coefficient B			-4.32789e+03
Coefficient C			-6.64440e+01
Temperature range, min.			359.95
Temperature range, max.			511.63
Pvap	1.33	kPa	359.95	Calculated Property
Pvap	2.97	kPa	376.80	Calculated Property
Pvap	6.09	kPa	393.66	Calculated Property
Pvap	11.64	kPa	410.51	Calculated Property
Pvap	20.94	kPa	427.36	Calculated Property
Pvap	35.75	kPa	444.22	Calculated Property
Pvap	58.32	kPa	461.07	Calculated Property
Pvap	91.39	kPa	477.92	Calculated Property
Pvap	138.24	kPa	494.78	Calculated Property
Pvap	202.65	kPa	511.63	Calculated Property
Pvap	[2.38e-03; 4661.55]	kPa	[271.05; 722.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.36416e+02
Coefficient B			-1.19812e+04
Coefficient C			-1.76606e+01
Coefficient D			9.33757e-06
Coefficient E			0.00000e+00
Temperature range, min.			271.05
Temperature range, max.			722.00
Pvap	2.38e-03	kPa	271.05	Calculated Property
Pvap	0.16	kPa	321.16	Calculated Property
Pvap	2.55	kPa	371.26	Calculated Property
Pvap	18.33	kPa	421.37	Calculated Property
Pvap	78.54	kPa	471.47	Calculated Property
Pvap	241.24	kPa	521.58	Calculated Property
Pvap	596.26	kPa	571.68	Calculated Property
Pvap	1279.39	kPa	621.79	Calculated Property
Pvap	2509.04	kPa	671.89	Calculated Property
Pvap	4661.55	kPa	722.00	Calculated Property
Pvap	[0.13; 100.33]	kPa	[319.40; 481.50]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41788e+01
Coefficient B			-3.79216e+03
Coefficient C			-8.52590e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			319.40
Temperature range, max.			481.50
Pvap	0.13	kPa	319.40	Calculated Property
Pvap	0.42	kPa	337.41	Calculated Property
Pvap	1.15	kPa	355.42	Calculated Property
Pvap	2.77	kPa	373.43	Calculated Property
Pvap	6.01	kPa	391.44	Calculated Property
Pvap	11.96	kPa	409.46	Calculated Property
Pvap	22.14	kPa	427.47	Calculated Property
Pvap	38.53	kPa	445.48	Calculated Property
Pvap	63.60	kPa	463.49	Calculated Property
Pvap	100.33	kPa	481.50	Calculated Property

Similar Compounds

Find more compounds similar to o-Chloroaniline.

Mixtures

• Benzyl alcohol + o-Chloroaniline
• o-Chloroaniline + Tetrahydrofuran

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Study on thermo physical properties of binary mixture containing aromatic alcohol with aromatic, substituted aromatic amines at different temperatures interms of FT-IR, 1H NMR spectroscopic and DFT method
• Thermodynamic and acoustic properties of binary mixtures of ethers. V. Diisopropyl ether or oxolane with 2- or 3-chloroanilines at 303.15, 313.15 and 323.15 K
• New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
• 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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