Chemical Properties of Benzene, 2,4-dichloro-1-(chloromethyl)- (CAS 94-99-5)

InChI

InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2

InChI Key

IRSVDHPYXFLLDS-UHFFFAOYSA-N

Formula

C7H5Cl3

SMILES

ClCc1ccc(Cl)cc1Cl

Molecular Weight¹

195.47

CAS

94-99-5

Other Names

• 2,4-Dichloro-1-(chloromethyl)benzene
• 2,4-Dichlorobenzyl chloride
• Toluene, «alpha»2,4-trichloro-
• «alpha»,2,4-Trichlorotoluene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[142.04; 280.67]	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			2.98910e+01
Coefficient B			4.91300e-01
Coefficient C			-3.15320e-04
Coefficient D			7.48000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	142.04	J/mol×K	273.00	Calculated Property
Cp,gas	167.55	J/mol×K	353.78	Calculated Property
Cp,gas	189.98	J/mol×K	434.56	Calculated Property
Cp,gas	209.57	J/mol×K	515.33	Calculated Property
Cp,gas	226.56	J/mol×K	596.11	Calculated Property
Cp,gas	241.17	J/mol×K	676.89	Calculated Property
Cp,gas	253.65	J/mol×K	757.67	Calculated Property
Cp,gas	264.24	J/mol×K	838.44	Calculated Property
Cp,gas	273.17	J/mol×K	919.22	Calculated Property
Cp,gas	280.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0032853; 0.0002689]	Pa×s	[271.00; 520.69]	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			-1.09376e+01
Coefficient B			1.41442e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			271.00
Temperature range, max.			520.69
η	0.0032853	Pa×s	271.00	Calculated Property
η	0.0020234	Pa×s	298.74	Calculated Property
η	0.0013532	Pa×s	326.49	Calculated Property
η	0.0009638	Pa×s	354.23	Calculated Property
η	0.0007212	Pa×s	381.97	Calculated Property
η	0.0005612	Pa×s	409.71	Calculated Property
η	0.0004509	Pa×s	437.46	Calculated Property
η	0.0003718	Pa×s	465.20	Calculated Property
η	0.0003133	Pa×s	492.94	Calculated Property
η	0.0002689	Pa×s	520.69	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[381.92; 556.66]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38187e+01
Coefficient B			-4.00371e+03
Coefficient C			-8.60300e+01
Temperature range, min.			381.92
Temperature range, max.			556.66
Pvap	1.33	kPa	381.92	Calculated Property
Pvap	3.07	kPa	401.34	Calculated Property
Pvap	6.41	kPa	420.75	Calculated Property
Pvap	12.34	kPa	440.17	Calculated Property
Pvap	22.21	kPa	459.58	Calculated Property
Pvap	37.72	kPa	479.00	Calculated Property
Pvap	60.94	kPa	498.41	Calculated Property
Pvap	94.30	kPa	517.83	Calculated Property
Pvap	140.54	kPa	537.24	Calculated Property
Pvap	202.66	kPa	556.66	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 2,4-dichloro-1-(chloromethyl)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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