Chemical Properties of 4-(Chloromethyl)benzoic acid (CAS 1642-81-5)

InChI

InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)

InChI Key

OITNBJHJJGMFBN-UHFFFAOYSA-N

Formula

C8H7ClO2

SMILES

O=C(O)c1ccc(CCl)cc1

Molecular Weight¹

170.59

CAS

1642-81-5

Other Names

• Benzoic acid, 4-(chloromethyl)-
• «alpha»-Chloro-p-toluylic acid

• ω : Acentric Factor.
• 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).
• 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).
• 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[147.51; 329.54]	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			-6.49900e+00
Coefficient B			6.83000e-01
Coefficient C			-4.68560e-04
Coefficient D			1.21600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.51	J/mol×K	273.00	Calculated Property
Cp,gas	181.87	J/mol×K	353.78	Calculated Property
Cp,gas	211.80	J/mol×K	434.56	Calculated Property
Cp,gas	237.68	J/mol×K	515.33	Calculated Property
Cp,gas	259.90	J/mol×K	596.11	Calculated Property
Cp,gas	278.84	J/mol×K	676.89	Calculated Property
Cp,gas	294.90	J/mol×K	757.67	Calculated Property
Cp,gas	308.44	J/mol×K	838.44	Calculated Property
Cp,gas	319.86	J/mol×K	919.22	Calculated Property
Cp,gas	329.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005821; 0.0002688]	Pa×s	[474.15; 581.39]	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			-1.16377e+01
Coefficient B			1.98614e+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.			474.15
Temperature range, max.			581.39
η	0.0005821	Pa×s	474.15	Calculated Property
η	0.0005253	Pa×s	486.07	Calculated Property
η	0.0004764	Pa×s	497.98	Calculated Property
η	0.0004340	Pa×s	509.90	Calculated Property
η	0.0003970	Pa×s	521.81	Calculated Property
η	0.0003647	Pa×s	533.73	Calculated Property
η	0.0003362	Pa×s	545.64	Calculated Property
η	0.0003111	Pa×s	557.56	Calculated Property
η	0.0002887	Pa×s	569.47	Calculated Property
η	0.0002688	Pa×s	581.39	Calculated Property

Similar Compounds

Find more compounds similar to 4-(Chloromethyl)benzoic acid.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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