Chemical Properties of Benzoic acid, 4-chloro- (CAS 74-11-3)

InChI

InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChI Key

XRHGYUZYPHTUJZ-UHFFFAOYSA-N

Formula

C7H5ClO2

SMILES

O=C(O)c1ccc(Cl)cc1

Molecular Weight¹

156.57

CAS

74-11-3

Other Names

• 4-Chlorobenzoic acid
• Acido p-clorobenzoico
• Benzoic acid, p-chloro-
• Chlorodracylic acid
• p-Carboxychlorobenzene
• p-Chlorbenzoic acid
• p-Chlorobenzoic acid

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid 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).
• 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).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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	0.6464		Relay (1.0) Calculated Property
ΔfG°	-166.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-324.80 ± 0.80	kJ/mol	NIST
ΔfH°solid	[-430.70; -427.00]	kJ/mol
ΔfH°solid	-427.30 ± 0.20	kJ/mol	NIST
ΔfH°solid	-429.30 ± 1.60	kJ/mol	NIST
ΔfH°solid	-428.90 ± 1.00	kJ/mol	NIST
ΔfH°solid	-430.70 ± 1.20	kJ/mol	NIST
ΔfH°solid	-430.00 ± 1.80	kJ/mol	NIST
ΔfH°solid	-427.90 ± 0.80	kJ/mol	NIST
ΔfH°solid	-430.00 ± 1.00	kJ/mol	NIST
ΔfH°solid	-427.00 ± 2.00	kJ/mol	NIST
ΔfusH°	30.91	kJ/mol	Thermodynamic study of the sublimation of six halobenzoic acids
ΔsubH°	[102.50; 107.90]	kJ/mol
ΔsubH°	105.20 ± 0.70	kJ/mol	NIST
ΔsubH°	102.50 ± 0.40	kJ/mol	NIST
ΔsubH°	102.50 ± 0.40	kJ/mol	NIST
ΔsubH°	107.90	kJ/mol	NIST
ΔvapH°	90.68	kJ/mol	Relay (1.0) Calculated Property
IE	9.53	eV	Relay (1.0) Calculated Property
log10WS	-3.42		Aq. Solubility Prediction
logPoct/wat	2.038		Crippen Calculated Property
McVol	105.410	ml/mol	McGowan Calculated Property
Pc	4717.12	kPa	Joback Calculated Property
Inp	[1336.00; 1336.00]
Inp	1336.00		NIST
Inp	1336.00		NIST
Tboil	541.60	K	Relay (1.0) Calculated Property
Tc	780.96	K	Relay (1.0) Calculated Property
Tfus	[511.00; 514.90]	K
Tfus	Outlier 514.90	K	Aq. Solubility Prediction
Tfus	512.85	K	KDB
Tfus	512.50	K	Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements
Tfus	511.00 ± 3.00	K	NIST
Tfus	512.00 ± 3.00	K	NIST
Tfus	512.90 ± 4.00	K	NIST
Tfus	512.85 ± 0.40	K	NIST
Vc	0.367	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[213.61; 251.74]	J/mol×K	[574.70; 789.74]
Cp,gas	213.61	J/mol×K	574.70	Joback Calculated Property
Cp,gas	221.19	J/mol×K	610.54	Joback Calculated Property
Cp,gas	228.25	J/mol×K	646.38	Joback Calculated Property
Cp,gas	234.81	J/mol×K	682.22	Joback Calculated Property
Cp,gas	240.90	J/mol×K	718.06	Joback Calculated Property
Cp,gas	246.53	J/mol×K	753.90	Joback Calculated Property
Cp,gas	251.74	J/mol×K	789.74	Joback Calculated Property
Cp,solid	167.80	J/mol×K	298.00	NIST
η	[0.0001260; 0.0041518]	Pa×s	[348.26; 574.70]
η	0.0041518	Pa×s	348.26	Joback Calculated Property
η	0.0017443	Pa×s	386.00	Joback Calculated Property
η	0.0008553	Pa×s	423.74	Joback Calculated Property
η	0.0004712	Pa×s	461.48	Joback Calculated Property
η	0.0002841	Pa×s	499.22	Joback Calculated Property
η	0.0001839	Pa×s	536.96	Joback Calculated Property
η	0.0001260	Pa×s	574.70	Joback Calculated Property
ΔfusH	[13.50; 34.26]	kJ/mol	[330.00; 513.53]
ΔfusH	13.50	kJ/mol	330.00	NIST
ΔfusH	30.91	kJ/mol	512.50	NIST
ΔfusH	32.26	kJ/mol	512.90	NIST
ΔfusH	32.26	kJ/mol	512.90	NIST
ΔfusH	32.26	kJ/mol	512.90	NIST
ΔfusH	34.26	kJ/mol	513.50	NIST
ΔfusH	34.26	kJ/mol	513.53	NIST
ΔsubH	[88.00; 103.30]	kJ/mol	[333.00; 413.00]
ΔsubH	88.00 ± 2.00	kJ/mol	333.00	NIST
ΔsubH	103.30 ± 0.50	kJ/mol	344.50	NIST
ΔsubH	101.90	kJ/mol	413.00	NIST
ΔfusS	62.90	J/mol×K	512.90	NIST

Similar Compounds

Find more compounds similar to Benzoic acid, 4-chloro-.

Mixtures

• Acetic acid, pentyl ester + Benzoic acid, 4-chloro-

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermodynamic study of the sublimation of six halobenzoic acids
• Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.