Chemical Properties of Benzene, 1,2,3-trichloro- (CAS 87-61-6)

InChI

InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H

InChI Key

RELMFMZEBKVZJC-UHFFFAOYSA-N

Formula

C6H3Cl3

SMILES

Clc1cccc(Cl)c1Cl

Molecular Weight¹

181.45

CAS

87-61-6

Other Names

• 1,2,3-trichlorobenzene
• 1,2,6-trichlorobenzene
• UN 2321
• Vic-Trichlorobenzene

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid 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_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	0.3438		Relay (1.0) Calculated Property
ΔcH°solid	[-2793.80; -2789.93]	kJ/mol
ΔcH°solid	-2793.80 ± 1.60	kJ/mol	NIST
ΔcH°solid	-2789.93	kJ/mol	NIST
ΔfG°	57.00	kJ/mol	Joback Calculated Property
ΔfH°gas	[3.78; 8.20]	kJ/mol
ΔfH°gas	8.20 ± 1.80	kJ/mol	NIST
ΔfH°gas	3.78	kJ/mol	NIST
ΔfH°solid	[-70.78; -66.90]	kJ/mol
ΔfH°solid	-66.90 ± 1.70	kJ/mol	NIST
ΔfH°solid	-70.78	kJ/mol	NIST
ΔfusH°	17.15	kJ/mol	Joback Calculated Property
ΔsubH°	[75.10; 75.14]	kJ/mol
ΔsubH°	75.14 ± 0.75	kJ/mol	NIST
ΔsubH°	75.10 ± 0.75	kJ/mol	NIST
ΔvapH°	57.20	kJ/mol	NIST
IE	[9.18; 9.22]	eV
IE	9.18 ± 0.03	eV	NIST
IE	9.22	eV	NIST
log10WS	[-4.22; -3.76]
log10WS	-4.22		Aq. Solubility Prediction
log10WS	-4.00		Estimated Solubility
log10WS	-3.76		Rytting (2005)
logPoct/wat	3.647		Crippen Calculated Property
McVol	108.360	ml/mol	McGowan Calculated Property
Pc	3886.79	kPa	Joback Calculated Property
Inp	[207.00; 1228.50]
Inp	1224.60		NIST
Inp	1228.50		NIST
Inp	1228.50		NIST
Inp	1207.90		NIST
Inp	1224.28		NIST
Inp	1196.19		NIST
Inp	1209.31		NIST
Inp	1211.00		NIST
Inp	1228.00		NIST
Inp	1211.00		NIST
Inp	1217.00		NIST
Inp	1228.00		NIST
Inp	1189.00		NIST
Inp	1194.94		NIST
Inp	1201.02		NIST
Inp	1206.69		NIST
Inp	1204.00		NIST
Inp	1199.00		NIST
Inp	1190.00		NIST
Inp	1183.00		NIST
Inp	1207.00		NIST
Inp	1214.00		NIST
Inp	1204.00		NIST
Inp	1182.00		NIST
Inp	1211.00		NIST
Inp	1197.00		NIST
Inp	1194.00		NIST
Inp	1176.00		NIST
Inp	1191.00		NIST
Inp	1206.00		NIST
Inp	1188.00		NIST
Inp	Outlier 207.00		NIST
Inp	1204.00		NIST
Inp	Outlier 207.00		NIST
Inp	1194.94		NIST
Inp	1190.00		NIST
I	[1705.00; 1775.00]
I	1743.20		NIST
I	1768.60		NIST
I	1705.00		NIST
I	1705.00		NIST
I	1735.00		NIST
I	1775.00		NIST
I	1757.28		NIST
I	1742.31		NIST
I	1744.44		NIST
I	1726.64		NIST
I	1757.28		NIST
Tboil	491.70	K	NIST
Tc	742.93	K	Relay (1.0) Calculated Property
Tfus	[323.75; 326.90]	K
Tfus	326.67	K	Aq. Solubility Prediction
Tfus	323.75 ± 0.20	K	NIST
Tfus	325.80 ± 0.20	K	NIST
Tfus	326.90 ± 0.10	K	NIST
Vc	0.398	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[201.44; 206.30]	J/mol×K	[327.15; 353.15]
Cp,liquid	201.44	J/mol×K	327.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	201.80	J/mol×K	329.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	202.16	J/mol×K	331.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	202.52	J/mol×K	333.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	202.88	J/mol×K	335.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	203.25	J/mol×K	337.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	203.62	J/mol×K	339.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	204.00	J/mol×K	341.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	204.38	J/mol×K	343.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	204.75	J/mol×K	345.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	205.14	J/mol×K	347.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	205.52	J/mol×K	349.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	205.91	J/mol×K	351.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	206.30	J/mol×K	353.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
ΔfusH	[17.25; 20.50]	kJ/mol	[322.90; 326.90]
ΔfusH	17.25	kJ/mol	322.90	NIST
ΔfusH	20.50	kJ/mol	326.90	NIST
ΔfusH	20.50	kJ/mol	326.90	NIST
ΔsubH	[65.70; 72.70]	kJ/mol	[285.50; 296.00]
ΔsubH	72.70	kJ/mol	285.50	NIST
ΔsubH	65.70	kJ/mol	296.00	NIST
ΔvapH	[47.40; 54.50]	kJ/mol	[285.50; 402.50]
ΔvapH	54.30	kJ/mol	285.50	NIST
ΔvapH	54.50	kJ/mol	325.00	NIST
ΔvapH	53.50	kJ/mol	338.00	NIST
ΔvapH	47.40	kJ/mol	402.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[120.82; 229.08]	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			3.08000e+01
Coefficient B			3.96300e-01
Coefficient C			-2.60920e-04
Coefficient D			6.29000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	120.82	J/mol×K	273.00	Calculated Property
Cp,gas	141.13	J/mol×K	353.78	Calculated Property
Cp,gas	158.90	J/mol×K	434.56	Calculated Property
Cp,gas	174.34	J/mol×K	515.33	Calculated Property
Cp,gas	187.65	J/mol×K	596.11	Calculated Property
Cp,gas	199.01	J/mol×K	676.89	Calculated Property
Cp,gas	208.64	J/mol×K	757.67	Calculated Property
Cp,gas	216.73	J/mol×K	838.44	Calculated Property
Cp,gas	223.47	J/mol×K	919.22	Calculated Property
Cp,gas	229.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011588; 0.0002711]	Pa×s	[325.78; 507.76]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.08130e+01
Coefficient B			1.32026e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			325.78
Temperature range, max.			507.76
η	0.0011588	Pa×s	325.78	Calculated Property
η	0.0009144	Pa×s	346.00	Calculated Property
η	0.0007407	Pa×s	366.22	Calculated Property
η	0.0006134	Pa×s	386.44	Calculated Property
η	0.0005175	Pa×s	406.66	Calculated Property
η	0.0004438	Pa×s	426.88	Calculated Property
η	0.0003858	Pa×s	447.10	Calculated Property
η	0.0003396	Pa×s	467.32	Calculated Property
η	0.0003020	Pa×s	487.54	Calculated Property
η	0.0002711	Pa×s	507.76	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.23; 202.64]	kPa	[325.65; 525.76]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37328e+01
Coefficient B			-3.77196e+03
Coefficient C			-7.78560e+01
Temperature range, min.			325.65
Temperature range, max.			525.76
Pvap	0.23	kPa	325.65	Calculated Property
Pvap	0.79	kPa	347.88	Calculated Property
Pvap	2.29	kPa	370.12	Calculated Property
Pvap	5.69	kPa	392.35	Calculated Property
Pvap	12.57	kPa	414.59	Calculated Property
Pvap	25.15	kPa	436.82	Calculated Property
Pvap	46.43	kPa	459.06	Calculated Property
Pvap	80.09	kPa	481.29	Calculated Property
Pvap	130.52	kPa	503.53	Calculated Property
Pvap	202.64	kPa	525.76	Calculated Property
Pvap	[0.61; 100.30]	kPa	[349.15; 493.15]	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			1.40186e+02
Coefficient B			-1.21803e+04
Coefficient C			-1.82796e+01
Coefficient D			1.01556e-05
Coefficient E			0.00000e+00
Temperature range, min.			349.15
Temperature range, max.			493.15
Pvap	0.61	kPa	349.15	Calculated Property
Pvap	1.39	kPa	365.15	Calculated Property
Pvap	2.90	kPa	381.15	Calculated Property
Pvap	5.63	kPa	397.15	Calculated Property
Pvap	10.23	kPa	413.15	Calculated Property
Pvap	17.57	kPa	429.15	Calculated Property
Pvap	28.77	kPa	445.15	Calculated Property
Pvap	45.18	kPa	461.15	Calculated Property
Pvap	68.39	kPa	477.15	Calculated Property
Pvap	100.30	kPa	493.15	Calculated Property
Pvap	[0.13; 100.96]	kPa	[313.00; 491.70]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.66612e+01
Coefficient B			-6.06504e+03
Coefficient C			1.17670e+01
Reference			Stull, 1947
Temperature range, min.			313.00
Temperature range, max.			491.70
Pvap	0.13	kPa	313.00	Calculated Property
Pvap	0.39	kPa	332.86	Calculated Property
Pvap	1.02	kPa	352.71	Calculated Property
Pvap	2.41	kPa	372.57	Calculated Property
Pvap	5.24	kPa	392.42	Calculated Property
Pvap	10.57	kPa	412.28	Calculated Property
Pvap	20.05	kPa	432.13	Calculated Property
Pvap	35.99	kPa	451.99	Calculated Property
Pvap	61.56	kPa	471.84	Calculated Property
Pvap	100.96	kPa	491.70	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,2,3-trichloro-.

Mixtures

• Benzene, 1,2,3-trichloro- + Water

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Determination of Henry's Law Constant Using Diffusion in Air and Water Boundary Layers
• Determination of Henry's Law Constants Using Internal Standards with Benchmark Values
• Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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