Chemical Properties of Benzene, (trichloromethyl)- (CAS 98-07-7)

InChI

InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

InChI Key

XEMRAKSQROQPBR-UHFFFAOYSA-N

Formula

C7H5Cl3

SMILES

ClC(Cl)(Cl)c1ccccc1

Molecular Weight¹

195.47

CAS

98-07-7

Other Names

• (trichloromethyl)benzene
• .alpha.,.alpha.,.alpha.-trichlorotoluene
• 1-(Trichloromethyl)benzene
• Benzenyl chloride
• Benzenyl trichloride
• Benzoic trichloride
• Benzyl trichloride
• Benzylidyne chloride
• Chlorure de benzenyle
• NSC 14663
• Phenylchloroform
• Phenyltrichloromethane
• Rcra waste number U023
• Toluene trichloride
• Toluene, «alpha»,«alpha»,«alpha»-trichloro-
• Trichloormethylbenzeen
• Trichlormethylbenzol
• Trichlorophenylmethane
• Trichlorotoluene
• Triclorometilbenzene
• UN 2226
• benzotrichloride
• «alpha»,«alpha»,«alpha»-Trichloromethylbenzene
• «alpha»,«alpha»,«alpha»-Trichlorotoluene
• «omega»,«omega»,«omega»-Trichlorotoluene

• ω : Acentric Factor.
• 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).
• I_np : Non-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	0.2678		Relay (1.0) Calculated Property
ΔfG°	87.52	kJ/mol	Joback Calculated Property
ΔfH°gas	14.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.10	kJ/mol	Joback Calculated Property
ΔvapH°	54.48	kJ/mol	Relay (1.0) Calculated Property
IE	9.60	eV	NIST
log10WS	-3.73		Relay (1.0) Calculated Property
logPoct/wat	3.513		Crippen Calculated Property
McVol	122.450	ml/mol	McGowan Calculated Property
Pc	3668.65	kPa	Joback Calculated Property
Inp	[1187.40; 1211.00]
Inp	1187.40		NIST
Inp	1200.00		NIST
Inp	1211.00		NIST
Inp	1211.00		NIST
Tboil	493.80	K	NIST
Tc	707.63	K	Relay (1.0) Calculated Property
Tfus	[235.99; 256.20]	K
Tfus	235.99 ± 0.10	K	NIST
Tfus	256.20 ± 0.60	K	NIST
Vc	0.429	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[209.11; 230.89]	J/mol×K	[260.64; 349.98]
Cp,liquid	209.61	J/mol×K	260.64	Heat capacities of selected chlorohydrocarbons
Cp,liquid	209.36	J/mol×K	260.64	Heat capacities of selected chlorohydrocarbons
Cp,liquid	209.11	J/mol×K	260.64	Heat capacities of selected chlorohydrocarbons
Cp,liquid	210.94	J/mol×K	265.75	Heat capacities of selected chlorohydrocarbons
Cp,liquid	210.44	J/mol×K	265.75	Heat capacities of selected chlorohydrocarbons
Cp,liquid	210.27	J/mol×K	265.75	Heat capacities of selected chlorohydrocarbons
Cp,liquid	211.44	J/mol×K	270.85	Heat capacities of selected chlorohydrocarbons
Cp,liquid	211.35	J/mol×K	270.85	Heat capacities of selected chlorohydrocarbons
Cp,liquid	211.19	J/mol×K	270.85	Heat capacities of selected chlorohydrocarbons
Cp,liquid	212.77	J/mol×K	275.96	Heat capacities of selected chlorohydrocarbons
Cp,liquid	212.52	J/mol×K	275.96	Heat capacities of selected chlorohydrocarbons
Cp,liquid	212.52	J/mol×K	275.96	Heat capacities of selected chlorohydrocarbons
Cp,liquid	214.18	J/mol×K	281.06	Heat capacities of selected chlorohydrocarbons
Cp,liquid	213.93	J/mol×K	281.06	Heat capacities of selected chlorohydrocarbons
Cp,liquid	213.93	J/mol×K	281.06	Heat capacities of selected chlorohydrocarbons
Cp,liquid	215.59	J/mol×K	286.17	Heat capacities of selected chlorohydrocarbons
Cp,liquid	215.59	J/mol×K	286.17	Heat capacities of selected chlorohydrocarbons
Cp,liquid	215.34	J/mol×K	286.17	Heat capacities of selected chlorohydrocarbons
Cp,liquid	217.09	J/mol×K	291.27	Heat capacities of selected chlorohydrocarbons
Cp,liquid	217.01	J/mol×K	291.27	Heat capacities of selected chlorohydrocarbons
Cp,liquid	216.92	J/mol×K	291.27	Heat capacities of selected chlorohydrocarbons
Cp,liquid	217.76	J/mol×K	296.38	Heat capacities of selected chlorohydrocarbons
Cp,liquid	217.92	J/mol×K	296.38	Heat capacities of selected chlorohydrocarbons
Cp,liquid	218.01	J/mol×K	296.38	Heat capacities of selected chlorohydrocarbons
Cp,liquid	219.34	J/mol×K	301.48	Heat capacities of selected chlorohydrocarbons
Cp,liquid	219.17	J/mol×K	301.48	Heat capacities of selected chlorohydrocarbons
Cp,liquid	219.25	J/mol×K	301.48	Heat capacities of selected chlorohydrocarbons
Cp,liquid	220.75	J/mol×K	309.14	Heat capacities of selected chlorohydrocarbons
Cp,liquid	223.83	J/mol×K	319.35	Heat capacities of selected chlorohydrocarbons
Cp,liquid	226.49	J/mol×K	329.56	Heat capacities of selected chlorohydrocarbons
Cp,liquid	228.56	J/mol×K	339.77	Heat capacities of selected chlorohydrocarbons
Cp,liquid	230.89	J/mol×K	349.98	Heat capacities of selected chlorohydrocarbons
ΔfusH	[10.60; 13.95]	kJ/mol	[236.00; 270.00]
ΔfusH	13.95	kJ/mol	236.00	NIST
ΔfusH	10.60	kJ/mol	270.00	NIST
ΔvapH	52.00	kJ/mol	402.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.48; 288.22]	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			-2.31800e+01
Coefficient B			7.36100e-01
Coefficient C			-6.21200e-04
Coefficient D			1.96500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	135.48	J/mol×K	273.00	Calculated Property
Cp,gas	168.19	J/mol×K	353.78	Calculated Property
Cp,gas	195.51	J/mol×K	434.56	Calculated Property
Cp,gas	218.08	J/mol×K	515.33	Calculated Property
Cp,gas	236.50	J/mol×K	596.11	Calculated Property
Cp,gas	251.40	J/mol×K	676.89	Calculated Property
Cp,gas	263.40	J/mol×K	757.67	Calculated Property
Cp,gas	273.12	J/mol×K	838.44	Calculated Property
Cp,gas	281.19	J/mol×K	919.22	Calculated Property
Cp,gas	288.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0109098; 0.0002516]	Pa×s	[246.09; 521.20]	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			-1.16596e+01
Coefficient B			1.75748e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			246.09
Temperature range, max.			521.20
η	0.0109098	Pa×s	246.09	Calculated Property
η	0.0049562	Pa×s	276.66	Calculated Property
η	0.0026343	Pa×s	307.23	Calculated Property
η	0.0015698	Pa×s	337.80	Calculated Property
η	0.0010194	Pa×s	368.36	Calculated Property
η	0.0007073	Pa×s	398.93	Calculated Property
η	0.0005169	Pa×s	429.50	Calculated Property
η	0.0003939	Pa×s	460.06	Calculated Property
η	0.0003105	Pa×s	490.63	Calculated Property
η	0.0002516	Pa×s	521.20	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[354.32; 543.71]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.26828e+01
Coefficient B			-3.44439e+03
Coefficient C			-7.64390e+01
Temperature range, min.			354.32
Temperature range, max.			543.71
Pvap	1.33	kPa	354.32	Calculated Property
Pvap	3.19	kPa	375.36	Calculated Property
Pvap	6.81	kPa	396.41	Calculated Property
Pvap	13.23	kPa	417.45	Calculated Property
Pvap	23.79	kPa	438.49	Calculated Property
Pvap	40.12	kPa	459.54	Calculated Property
Pvap	64.07	kPa	480.58	Calculated Property
Pvap	97.69	kPa	501.62	Calculated Property
Pvap	143.15	kPa	522.67	Calculated Property
Pvap	202.65	kPa	543.71	Calculated Property
Pvap	[6.44e-03; 3076.60]	kPa	[268.40; 737.00]	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			6.89647e+00
Coefficient B			-5.52600e+03
Coefficient C			1.59038e+00
Coefficient D			-3.43831e-06
Coefficient E			0.00000e+00
Temperature range, min.			268.40
Temperature range, max.			737.00
Pvap	6.44e-03	kPa	268.40	Calculated Property
Pvap	0.22	kPa	320.47	Calculated Property
Pvap	2.72	kPa	372.53	Calculated Property
Pvap	17.92	kPa	424.60	Calculated Property
Pvap	75.93	kPa	476.67	Calculated Property
Pvap	234.24	kPa	528.73	Calculated Property
Pvap	569.08	kPa	580.80	Calculated Property
Pvap	1148.32	kPa	632.87	Calculated Property
Pvap	1997.48	kPa	684.93	Calculated Property
Pvap	3076.60	kPa	737.00	Calculated Property
Pvap	[0.13; 101.07]	kPa	[318.90; 486.70]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57250e+01
Coefficient B			-4.98804e+03
Coefficient C			-3.76990e+01
Reference			Stull, 1947
Temperature range, min.			318.90
Temperature range, max.			486.70
Pvap	0.13	kPa	318.90	Calculated Property
Pvap	0.40	kPa	337.54	Calculated Property
Pvap	1.07	kPa	356.19	Calculated Property
Pvap	2.53	kPa	374.83	Calculated Property
Pvap	5.50	kPa	393.48	Calculated Property
Pvap	11.06	kPa	412.12	Calculated Property
Pvap	20.80	kPa	430.77	Calculated Property
Pvap	36.95	kPa	449.41	Calculated Property
Pvap	62.46	kPa	468.06	Calculated Property
Pvap	101.07	kPa	486.70	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, (trichloromethyl)-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Heat capacities of selected chlorohydrocarbons
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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