Chemical Properties of 4-(Chloromethyl)benzoyl chloride (CAS 876-08-4)

InChI

InChI=1S/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2

InChI Key

RCOVTJVRTZGSBP-UHFFFAOYSA-N

Formula

C8H6Cl2O

SMILES

O=C(Cl)c1ccc(CCl)cc1

Molecular Weight¹

189.04

CAS

876-08-4

Other Names

• Benzoyl chloride, 4-(chloromethyl)-

• 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).
• 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	[148.22; 316.05]	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			9.15100e+00
Coefficient B			6.11000e-01
Coefficient C			-3.97660e-04
Coefficient D			9.35600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	148.22	J/mol×K	273.00	Calculated Property
Cp,gas	179.68	J/mol×K	353.78	Calculated Property
Cp,gas	207.25	J/mol×K	434.56	Calculated Property
Cp,gas	231.22	J/mol×K	515.33	Calculated Property
Cp,gas	251.89	J/mol×K	596.11	Calculated Property
Cp,gas	269.55	J/mol×K	676.89	Calculated Property
Cp,gas	284.50	J/mol×K	757.67	Calculated Property
Cp,gas	297.04	J/mol×K	838.44	Calculated Property
Cp,gas	307.45	J/mol×K	919.22	Calculated Property
Cp,gas	316.05	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021405; 0.0002990]	Pa×s	[328.63; 543.79]	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			-1.11210e+01
Coefficient B			1.63471e+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.			328.63
Temperature range, max.			543.79
η	0.0021405	Pa×s	328.63	Calculated Property
η	0.0015276	Pa×s	352.54	Calculated Property
η	0.0011380	Pa×s	376.44	Calculated Property
η	0.0008780	Pa×s	400.35	Calculated Property
η	0.0006976	Pa×s	424.26	Calculated Property
η	0.0005680	Pa×s	448.16	Calculated Property
η	0.0004722	Pa×s	472.07	Calculated Property
η	0.0003996	Pa×s	495.98	Calculated Property
η	0.0003434	Pa×s	519.88	Calculated Property
η	0.0002990	Pa×s	543.79	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[413.73; 572.64]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.83918e+01
Coefficient B			-7.49030e+03
Coefficient C			0.00000e+00
Temperature range, min.			413.73
Temperature range, max.			572.64
Pvap	1.33	kPa	413.73	Calculated Property
Pvap	2.80	kPa	431.39	Calculated Property
Pvap	5.54	kPa	449.04	Calculated Property
Pvap	10.41	kPa	466.70	Calculated Property
Pvap	18.68	kPa	484.36	Calculated Property
Pvap	32.18	kPa	502.01	Calculated Property
Pvap	53.42	kPa	519.67	Calculated Property
Pvap	85.79	kPa	537.33	Calculated Property
Pvap	133.67	kPa	554.98	Calculated Property
Pvap	202.66	kPa	572.64	Calculated Property

Similar Compounds

Find more compounds similar to 4-(Chloromethyl)benzoyl chloride.

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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