Chemical Properties of Benzene, 1-chloro-2-methyl- (CAS 95-49-8)

InChI

InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

InChI Key

IBSQPLPBRSHTTG-UHFFFAOYSA-N

Formula

C7H7Cl

SMILES

Cc1ccccc1Cl

Molecular Weight¹

126.58

CAS

95-49-8

Other Names

• 1-Methyl-2-chlorobenzene
• 1-chloro-2-methylbenzene
• 2-Chloro-1-methylbenzene
• 2-Methylchlorobenzene
• 2-chlorotoluene
• Halso 99
• NSC 8766
• Toluene, o-chloro-
• o-Tolyl chloride
• o-chlorotoluene
• ortho-chlorotoluene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• 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	0.2824		Relay (1.0) Calculated Property
PAff	790.50	kJ/mol	NIST
BasG	761.10	kJ/mol	NIST
ΔcH°liquid	-3750.00 ± 10.00	kJ/mol	NIST
ΔfG°	98.91	kJ/mol	Joback Calculated Property
ΔfH°gas	14.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.73	kJ/mol	Joback Calculated Property
ΔvapH°	[38.50; 45.30]	kJ/mol
ΔvapH°	45.30	kJ/mol	NIST
ΔvapH°	38.50 ± 0.04	kJ/mol	NIST
IE	[8.62; 8.97]	eV
IE	8.72 ± 0.11	eV	NIST
IE	8.62	eV	NIST
IE	8.70 ± 0.10	eV	NIST
IE	8.83 ± 0.02	eV	NIST
IE	8.97	eV	NIST
log10WS	[-3.52; -3.52]
log10WS	-3.52		Aq. Solubility Prediction
log10WS	-3.52		Estimated Solubility
logPoct/wat	2.648		Crippen Calculated Property
McVol	97.970	ml/mol	McGowan Calculated Property
Pc	3853.09	kPa	Joback Calculated Property
Inp	[151.00; 996.00]
Inp	970.00		NIST
Inp	944.00		NIST
Inp	926.10		NIST
Inp	933.60		NIST
Inp	932.00		NIST
Inp	952.00		NIST
Inp	940.00		NIST
Inp	955.00		NIST
Inp	996.00		NIST
Inp	956.00		NIST
Inp	938.00		NIST
Inp	989.00		NIST
Inp	956.00		NIST
Inp	931.00		NIST
Inp	985.00		NIST
Inp	Outlier 151.00		NIST
Inp	926.10		NIST
Inp	996.00		NIST
Inp	931.00		NIST
I	[1277.00; 1291.00]
I	1277.00		NIST
I	1291.00		NIST
I	1277.00		NIST
I	1288.00		NIST
Tboil	[157.20; 532.75]	K
Tboil	432.30	K	KDB
Tboil	431.20	K	NIST
Tboil	432.30	K	NIST
Tboil	431.15 ± 1.50	K	NIST
Tboil	532.75 ± 0.20	K	NIST
Tboil	432.15 ± 3.00	K	NIST
Tboil	432.35 ± 0.50	K	NIST
Tboil	432.35 ± 0.30	K	NIST
Tboil	432.10 ± 0.20	K	NIST
Tboil	432.30 ± 0.20	K	NIST
Tboil	432.50 ± 0.50	K	NIST
Tboil	432.45 ± 0.50	K	NIST
Tboil	Outlier 157.20 ± 0.50	K	NIST
Tboil	432.65 ± 0.30	K	NIST
Tboil	432.25 ± 0.50	K	NIST
Tc	665.98	K	Relay (1.0) Calculated Property
Tfus	[236.65; 239.15]	K
Tfus	237.62	K	Aq. Solubility Prediction
Tfus	238.05 ± 0.50	K	NIST
Tfus	237.56 ± 0.30	K	NIST
Tfus	236.65 ± 0.30	K	NIST
Tfus	236.65 ± 0.60	K	NIST
Tfus	236.70 ± 0.60	K	NIST
Tfus	238.05 ± 0.60	K	NIST
Tfus	239.15 ± 2.00	K	NIST
Vc	0.361	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.77; 217.11]	J/mol×K	[428.65; 649.87]
Cp,gas	163.77	J/mol×K	428.65	Joback Calculated Property
Cp,gas	174.12	J/mol×K	465.52	Joback Calculated Property
Cp,gas	183.86	J/mol×K	502.39	Joback Calculated Property
Cp,gas	193.00	J/mol×K	539.26	Joback Calculated Property
Cp,gas	201.57	J/mol×K	576.13	Joback Calculated Property
Cp,gas	209.60	J/mol×K	613.00	Joback Calculated Property
Cp,gas	217.11	J/mol×K	649.87	Joback Calculated Property
Cp,liquid	[186.00; 198.00]	J/mol×K	[320.00; 350.00]
Cp,liquid	186.00	J/mol×K	320.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	190.00	J/mol×K	330.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	194.00	J/mol×K	340.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	198.00	J/mol×K	350.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
η	[0.0002591; 0.0021341]	Pa×s	[237.51; 428.65]
η	0.0021341	Pa×s	237.51	Joback Calculated Property
η	0.0012200	Pa×s	269.37	Joback Calculated Property
η	0.0007850	Pa×s	301.22	Joback Calculated Property
η	0.0005496	Pa×s	333.08	Joback Calculated Property
η	0.0004094	Pa×s	364.94	Joback Calculated Property
η	0.0003198	Pa×s	396.79	Joback Calculated Property
η	0.0002591	Pa×s	428.65	Joback Calculated Property
ΔfusH	10.30	kJ/mol	237.00	NIST
ΔvapH	[41.60; 45.80]	kJ/mol	[310.50; 415.50]
ΔvapH	45.80	kJ/mol	310.50	NIST
ΔvapH	44.80	kJ/mol	355.00	NIST
ΔvapH	42.50	kJ/mol	387.50	NIST
ΔvapH	41.60	kJ/mol	401.00	NIST
ΔvapH	42.80	kJ/mol	415.50	NIST
Pvap	[0.09; 93.32]	kPa	[274.20; 428.76]
Pvap	0.09	kPa	274.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.11	kPa	277.10	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.13	kPa	280.30	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.16	kPa	283.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.21	kPa	286.10	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.23	kPa	288.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.29	kPa	291.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.35	kPa	294.10	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.43	kPa	297.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.42	kPa	297.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.43	kPa	297.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.50	kPa	300.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.62	kPa	303.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.73	kPa	306.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	40.00	kPa	398.81	Determination and correlation of vapor liquid equilibrium for binary systems consisting of close-boiling components
Pvap	53.33	kPa	408.41	Determination and correlation of vapor liquid equilibrium for binary systems consisting of close-boiling components
Pvap	66.66	kPa	416.25	Determination and correlation of vapor liquid equilibrium for binary systems consisting of close-boiling components
Pvap	79.99	kPa	422.91	Determination and correlation of vapor liquid equilibrium for binary systems consisting of close-boiling components
Pvap	93.32	kPa	428.76	Determination and correlation of vapor liquid equilibrium for binary systems consisting of close-boiling components
n0	[1.51690; 1.52190]		[298.15; 308.15]
n0	1.52190		298.15	Densities, Viscosities, Speeds of Sound, and Refractive Indices of Binary Mixtures of 1-Decanol with Isomeric Chlorotoluenes
n0	1.51890		303.15	Densities, Viscosities, Speeds of Sound, and Refractive Indices of Binary Mixtures of 1-Decanol with Isomeric Chlorotoluenes
n0	1.51690		308.15	Densities, Viscosities, Speeds of Sound, and Refractive Indices of Binary Mixtures of 1-Decanol with Isomeric Chlorotoluenes
ρl	[1064.01; 1082.22]	kg/m3	[293.15; 313.15]
ρl	1082.22	kg/m3	293.15	Excess Heat Capacities for Lactam + Chlorotoluene Binary Mixtures
ρl	1082.00	kg/m3	293.15	Influence of chlorine atom on interactions between halo-hydrocarbons and 1-nonanol: Density and speed of sound measurements
ρl	1077.30	kg/m3	298.15	Topological and thermodynamic investigations of mixtures containing o-chlorotoluene and lower amides
ρl	1077.30	kg/m3	298.15	Thermodynamic Properties of Ternary Liquid Mixtures Containing o-Chlorotoluene: Excess Molar Volumes and Excess Isentropic Compressibilities
ρl	1077.30	kg/m3	298.15	Densities, Speeds of Sound, Excess Molar Enthalpies, and Heat Capacities of o-Chlorotoluene and Cyclic Ether Mixtures
ρl	1077.34	kg/m3	298.15	Excess Heat Capacities for Lactam + Chlorotoluene Binary Mixtures
ρl	1077.30	kg/m3	298.15	Heat capacities of binary and ternary mixtures containing o-chlorotoluene, cyclic ether and aromatic hydrocarbons
ρl	1077.00	kg/m3	298.15	Influence of chlorine atom on interactions between halo-hydrocarbons and 1-nonanol: Density and speed of sound measurements
ρl	1076.47	kg/m3	298.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1077.38	kg/m3	298.15	FT-IR studies on excess thermodynamic properties of binary liquid mixtures o-chlorotoluene with 1-propanol, 1-butanol, 1-pentanol, 1-hexanol and 1-heptanol at different temperatures
ρl	1077.30	kg/m3	298.15	Excess molar volumes and excess isentropic compressibilities of binary and ternary mixtures of o-chlorotoluene with cyclic ether and amides or cyclohexane at different temperatures
ρl	1072.82	kg/m3	303.15	Effect of various substituents on benzene ring and their impact on volumetric, acoustic and transport properties of binary liquid mixtures with dimethylacetamide
ρl	1072.50	kg/m3	303.15	Heat capacities of binary and ternary mixtures containing o-chlorotoluene, cyclic ether and aromatic hydrocarbons
ρl	1072.50	kg/m3	303.15	Thermodynamic Properties of Ternary Liquid Mixtures Containing o-Chlorotoluene: Excess Molar Volumes and Excess Isentropic Compressibilities
ρl	1072.86	kg/m3	303.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1072.50	kg/m3	303.15	Excess molar volumes and excess isentropic compressibilities of binary and ternary mixtures of o-chlorotoluene with cyclic ether and amides or cyclohexane at different temperatures
ρl	1072.50	kg/m3	303.15	Topological and thermodynamic investigations of mixtures containing o-chlorotoluene and lower amides
ρl	1072.80	kg/m3	303.15	FT-IR studies on excess thermodynamic properties of binary liquid mixtures o-chlorotoluene with 1-propanol, 1-butanol, 1-pentanol, 1-hexanol and 1-heptanol at different temperatures
ρl	1072.50	kg/m3	303.15	Densities, Speeds of Sound, Excess Molar Enthalpies, and Heat Capacities of o-Chlorotoluene and Cyclic Ether Mixtures
ρl	1073.00	kg/m3	303.15	Influence of chlorine atom on interactions between halo-hydrocarbons and 1-nonanol: Density and speed of sound measurements
ρl	1072.46	kg/m3	303.15	Excess Heat Capacities for Lactam + Chlorotoluene Binary Mixtures
ρl	1072.77	kg/m3	303.15	Excess Volumes, Speeds of Sound, Isentropic Compressibilities, and Viscosities of Binary Mixtures of Acetophenone with Chlorotoluenes and Nitrotoluenes at 303.15 K
ρl	1067.60	kg/m3	308.15	Excess molar volumes and excess isentropic compressibilities of binary and ternary mixtures of o-chlorotoluene with cyclic ether and amides or cyclohexane at different temperatures
ρl	1068.00	kg/m3	308.15	Influence of chlorine atom on interactions between halo-hydrocarbons and 1-nonanol: Density and speed of sound measurements
ρl	1068.21	kg/m3	308.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1067.60	kg/m3	308.15	Heat capacities of binary and ternary mixtures containing o-chlorotoluene, cyclic ether and aromatic hydrocarbons
ρl	1067.60	kg/m3	308.15	Densities, Speeds of Sound, Excess Molar Enthalpies, and Heat Capacities of o-Chlorotoluene and Cyclic Ether Mixtures
ρl	1068.21	kg/m3	308.15	FT-IR studies on excess thermodynamic properties of binary liquid mixtures o-chlorotoluene with 1-propanol, 1-butanol, 1-pentanol, 1-hexanol and 1-heptanol at different temperatures
ρl	1067.60	kg/m3	308.15	Topological and thermodynamic investigations of mixtures containing o-chlorotoluene and lower amides
ρl	1067.60	kg/m3	308.15	Thermodynamic Properties of Ternary Liquid Mixtures Containing o-Chlorotoluene: Excess Molar Volumes and Excess Isentropic Compressibilities
ρl	1064.01	kg/m3	313.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol

Datasets

Viscosity, Pa*s

Fixed		Measured
Pressure, kPa - Liquid	Temperature, K - Liquid	Viscosity, Pa*s - Liquid
101.00	303.15	0.0009
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[315.84; 460.06]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41771e+01
Coefficient B			-3.53502e+03
Coefficient C			-6.13290e+01
Temperature range, min.			315.84
Temperature range, max.			460.06
Pvap	1.33	kPa	315.84	Calculated Property
Pvap	3.04	kPa	331.86	Calculated Property
Pvap	6.30	kPa	347.89	Calculated Property
Pvap	12.11	kPa	363.91	Calculated Property
Pvap	21.80	kPa	379.94	Calculated Property
Pvap	37.09	kPa	395.96	Calculated Property
Pvap	60.10	kPa	411.99	Calculated Property
Pvap	93.37	kPa	428.01	Calculated Property
Pvap	139.80	kPa	444.04	Calculated Property
Pvap	202.63	kPa	460.06	Calculated Property
Pvap	[3.32e-03; 3927.51]	kPa	[236.65; 656.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.83417e+01
Coefficient B			-7.97006e+03
Coefficient C			-9.26611e+00
Coefficient D			5.07756e-06
Temperature range, min.			236.65
Temperature range, max.			656.00
Pvap	3.32e-03	kPa	236.65	Calculated Property
Pvap	0.18	kPa	283.24	Calculated Property
Pvap	2.72	kPa	329.84	Calculated Property
Pvap	18.80	kPa	376.43	Calculated Property
Pvap	79.33	kPa	423.03	Calculated Property
Pvap	241.25	kPa	469.62	Calculated Property
Pvap	586.61	kPa	516.22	Calculated Property
Pvap	1220.60	kPa	562.81	Calculated Property
Pvap	2275.94	kPa	609.41	Calculated Property
Pvap	3927.51	kPa	656.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-chloro-2-methyl-.

Mixtures

• Benzene + Tetrahydropyran + Benzene, 1-chloro-2-methyl-
• Toluene + Tetrahydropyran + Benzene, 1-chloro-2-methyl-
• Tetrahydropyran + Benzene, 1-chloro-2-methyl- + o-Xylene
• Benzene, 1-chloro-2-methyl- + Dimethyl Sulfoxide
• Benzene, 1-chloro-2-methyl- + Formamide
• Benzene, 1-chloro-2-methyl- + Formamide, N-methyl-
• Formamide, N,N-dimethyl- + Benzene, 1-chloro-2-methyl-
• Benzene, 1-chloro-2-methyl- + N,N-Dimethylacetamide
• Benzene + 2-Pyrrolidinone, 1-methyl- + Benzene, 1-chloro-2-methyl-
• Benzene, 1-chloro-2-methyl- + Tetrahydrofuran
• 1-Propanol + Benzene, 1-chloro-2-methyl-
• Benzene, 1-chloro-2-methyl- + 1-Butanol
• Benzene, 1-chloro-2-methyl- + 1-Pentanol
• Benzene, 1-chloro-2-methyl- + 1-Hexanol
• Benzyl alcohol + Benzene, 1-chloro-2-methyl-
• Tetrahydropyran + Benzene, 1-chloro-2-methyl- + Formamide, N-methyl-
• Formamide, N,N-dimethyl- + Tetrahydropyran + Benzene, 1-chloro-2-methyl-
• Tetrahydropyran + Benzene, 1-chloro-2-methyl- + Cyclohexane
• Benzene, 1-chloro-2-methyl- + Cyclohexane
• Benzene, 1-chloro-2-methyl- + Benzene, 1-chloro-4-methyl-

Find more mixtures with Benzene, 1-chloro-2-methyl-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Densities, Viscosities, Speeds of Sound, and Refractive Indices of Binary Mixtures of 1-Decanol with Isomeric Chlorotoluenes
• Determination and correlation of vapor liquid equilibrium for binary systems consisting of close-boiling components
• Densities and ultrasonic studies for binary mixtures of tetrahydrofuran with chlorobenzenes, chlorotoluenes and nitrotoluenes at 298.15 K
• Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
• Heat capacities of binary and ternary mixtures containing o-chlorotoluene, cyclic ether and aromatic hydrocarbons
• Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
• Effect of various substituents on benzene ring and their impact on volumetric, acoustic and transport properties of binary liquid mixtures with dimethylacetamide
• Volumetric, ultrasonic and viscometric studies of binary mixtures of dimethyl sulphoxide with chloro and nitro substituted aromatic hydrocarbons at T = 303.15 K
• FT-IR studies on excess thermodynamic properties of binary liquid mixtures o-chlorotoluene with 1-propanol, 1-butanol, 1-pentanol, 1-hexanol and 1-heptanol at different temperatures
• Topological and thermodynamic investigations of mixtures containing o-chlorotoluene and lower amides
• Excess molar volumes and excess isentropic compressibilities of binary and ternary mixtures of o-chlorotoluene with cyclic ether and amides or cyclohexane at different temperatures
• Excess heat capacities of mixtures containing 1-methylpyrrolidin-2-one, chlorotoluenes and benzene
• Influence of chlorine atom on interactions between halo-hydrocarbons and 1-nonanol: Density and speed of sound measurements
• Excess Volumes, Speeds of Sound, Isentropic Compressibilities, and Viscosities of Binary Mixtures of Acetophenone with Chlorotoluenes and Nitrotoluenes at 303.15 K
• Determination of Henry's Law Constants Using Internal Standards with Benchmark Values
• Excess Heat Capacities for Lactam + Chlorotoluene Binary Mixtures
• Densities, Speeds of Sound, Excess Molar Enthalpies, and Heat Capacities of o-Chlorotoluene and Cyclic Ether Mixtures
• Thermodynamic Properties of Ternary Liquid Mixtures Containing o-Chlorotoluene: Excess Molar Volumes and Excess Isentropic Compressibilities
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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