Chemical Properties of Benzene, 1-chloro-3-methyl- (CAS 108-41-8)

InChI

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

InChI Key

OSOUNOBYRMOXQQ-UHFFFAOYSA-N

Formula

C7H7Cl

SMILES

Cc1cccc(Cl)c1

Molecular Weight¹

126.58

CAS

108-41-8

Other Names

• 1-Chloro-3-methylbenzene
• 1-Chloro-5-methylbenzene
• 1-METHYL-3-CHLOROBENZENE
• 3-Chloro-1-methylbenzene
• 3-Chlorotoluene
• M-TOLYL CHLORIDE
• NSC 8767
• Toluene, m-chloro-
• m-Chlorotoluene
• meta-Chlorotoluene
• toluene, 3-chloro-

• 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).
• 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_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	0.2949		Relay (1.0) Calculated Property
PAff	783.90	kJ/mol	NIST
BasG	754.50	kJ/mol	NIST
ΔcH°liquid	-3751.00 ± 8.00	kJ/mol	NIST
ΔfG°	98.91	kJ/mol	Joback Calculated Property
ΔfH°gas	18.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.73	kJ/mol	Joback Calculated Property
ΔvapH°	44.32	kJ/mol	Relay (1.0) Calculated Property
IE	[8.70; 8.83]	eV
IE	8.70 ± 0.10	eV	NIST
IE	8.83 ± 0.02	eV	NIST
log10WS	-3.52		Aq. Solubility Prediction
logPoct/wat	2.648		Crippen Calculated Property
McVol	97.970	ml/mol	McGowan Calculated Property
Pc	3853.09	kPa	Joback Calculated Property
Inp	[150.00; 960.00]
Inp	927.70		NIST
Inp	934.90		NIST
Inp	933.00		NIST
Inp	954.00		NIST
Inp	944.00		NIST
Inp	959.00		NIST
Inp	938.00		NIST
Inp	959.00		NIST
Inp	932.00		NIST
Inp	960.00		NIST
Inp	150.00		NIST
Inp	160.70		NIST
Inp	160.70		NIST
Inp	954.00		NIST
Inp	150.00		NIST
I	[1288.00; 1313.00]
I	1313.00		NIST
I	1288.00		NIST
I	1301.00		NIST
I	1288.00		NIST
I	1291.00		NIST
Tboil	[431.20; 435.20]	K
Tboil	435.20	K	NIST
Tboil	431.20 ± 2.00	K	NIST
Tboil	434.89 ± 0.20	K	NIST
Tc	650.37	K	Relay (1.0) Calculated Property
Tfus	[224.26; 246.90]	K
Tfus	225.20	K	Aq. Solubility Prediction
Tfus	225.35 ± 0.50	K	NIST
Tfus	224.26 ± 0.60	K	NIST
Tfus	246.90	K	NIST
Tfus	225.35 ± 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
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
ΔvapH	[41.90; 46.20]	kJ/mol	[310.50; 404.00]
ΔvapH	46.20	kJ/mol	310.50	NIST
ΔvapH	43.70	kJ/mol	356.50	NIST
ΔvapH	41.90	kJ/mol	404.00	NIST
Pvap	[0.08; 0.82]	kPa	[274.20; 309.20]
Pvap	0.08	kPa	274.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.10	kPa	277.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.12	kPa	280.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.14	kPa	283.10	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.18	kPa	286.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.21	kPa	288.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.26	kPa	291.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.31	kPa	294.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.31	kPa	294.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.38	kPa	297.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.48	kPa	300.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.58	kPa	303.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.69	kPa	306.30	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
Pvap	0.82	kPa	309.20	Vaporization enthalpies of a series of the fluoro- and chloro-substituted methylbenzenes
n0	[1.51690; 1.52070]		[298.15; 308.15]
n0	1.52070		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	[1053.49; 1072.15]	kg/m3	[293.15; 313.15]
ρl	1072.12	kg/m3	293.15	Excess Heat Capacities for Lactam + Chlorotoluene Binary Mixtures
ρl	1072.15	kg/m3	293.15	Effect of various substituents on benzene ring and their impact on volumetric, acoustic and transport properties of binary liquid mixtures with dimethylacetamide
ρl	1072.00	kg/m3	293.15	Influence of chlorine atom on interactions between halo-hydrocarbons and 1-nonanol: Density and speed of sound measurements
ρl	1067.00	kg/m3	298.15	Influence of chlorine atom on interactions between halo-hydrocarbons and 1-nonanol: Density and speed of sound measurements
ρl	1067.23	kg/m3	298.15	Excess Heat Capacities for Lactam + Chlorotoluene Binary Mixtures
ρl	1067.25	kg/m3	298.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1065.22	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	1063.00	kg/m3	303.15	Influence of chlorine atom on interactions between halo-hydrocarbons and 1-nonanol: Density and speed of sound measurements
ρl	1062.79	kg/m3	303.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1062.33	kg/m3	303.15	Excess Heat Capacities for Lactam + Chlorotoluene Binary Mixtures
ρl	1058.00	kg/m3	308.15	Influence of chlorine atom on interactions between halo-hydrocarbons and 1-nonanol: Density and speed of sound measurements
ρl	1058.29	kg/m3	308.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1053.49	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	0.0008
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[318.36; 464.58]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41128e+01
Coefficient B			-3.54140e+03
Coefficient C			-6.22050e+01
Temperature range, min.			318.36
Temperature range, max.			464.58
Pvap	1.33	kPa	318.36	Calculated Property
Pvap	3.04	kPa	334.61	Calculated Property
Pvap	6.32	kPa	350.85	Calculated Property
Pvap	12.15	kPa	367.10	Calculated Property
Pvap	21.87	kPa	383.35	Calculated Property
Pvap	37.20	kPa	399.59	Calculated Property
Pvap	60.25	kPa	415.84	Calculated Property
Pvap	93.54	kPa	432.09	Calculated Property
Pvap	139.95	kPa	448.33	Calculated Property
Pvap	202.67	kPa	464.58	Calculated Property
Pvap	[0.15; 99.89]	kPa	[278.15; 435.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			2.97198e+01
Coefficient B			-5.59588e+03
Coefficient C			-2.06159e+00
Coefficient D			1.42367e-06
Temperature range, min.			278.15
Temperature range, max.			435.15
Pvap	0.15	kPa	278.15	Calculated Property
Pvap	0.44	kPa	295.59	Calculated Property
Pvap	1.15	kPa	313.04	Calculated Property
Pvap	2.68	kPa	330.48	Calculated Property
Pvap	5.72	kPa	347.93	Calculated Property
Pvap	11.35	kPa	365.37	Calculated Property
Pvap	21.10	kPa	382.82	Calculated Property
Pvap	37.11	kPa	400.26	Calculated Property
Pvap	62.19	kPa	417.71	Calculated Property
Pvap	99.89	kPa	435.15	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-chloro-3-methyl-.

Mixtures

• Benzene, 1-chloro-3-methyl- + 1-Decanol
• Benzene, 1-chloro-3-methyl- + Benzyl alcohol
• Benzene, 1-chloro-3-methyl- + N,N-Dimethylacetamide
• Benzene, 1-chloro-3-methyl- + Dimethyl Sulfoxide
• Benzene + Benzene, 1-chloro-3-methyl-
• Benzene + Benzene, 1-chloro-3-methyl- + 2-Pyrrolidinone, 1-methyl-
• Benzene, 1-chloro-3-methyl- + Acetophenone
• Benzene, 1-chloro-3-methyl- + 2-Pyrrolidinone, 1-methyl-
• Benzene, 1-chloro-3-methyl- + 2-Pyrrolidinone
• Benzene, 1-chloro-3-methyl- + Tetrahydrofuran

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
• 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
• 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
• 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
• Excess Heat Capacities for Lactam + Chlorotoluene Binary Mixtures
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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