Chemical Properties of Benzoic acid, 3-chloro- (CAS 535-80-8)

InChI

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

InChI Key

LULAYUGMBFYYEX-UHFFFAOYSA-N

Formula

C7H5ClO2

SMILES

O=C(O)c1cccc(Cl)c1

Molecular Weight¹

156.57

CAS

535-80-8

Other Names

• 3-chlorobenzoic acid
• Acido m-clorobenzoico
• Benzoic acid, m-chloro-
• m-chlorobenzoic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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).
• 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	0.6387		Relay (1.0) Calculated Property
ΔcH°solid	[-3069.40; -3009.65]	kJ/mol
ΔcH°solid	-3009.65 ± 0.57	kJ/mol	NIST
ΔcH°solid	-3068.10 ± 1.50	kJ/mol	NIST
ΔcH°solid	-3069.40 ± 8.40	kJ/mol	NIST
ΔfG°	-245.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-321.80 ± 0.90	kJ/mol	NIST
ΔfH°solid	[-424.60; -423.20]	kJ/mol
ΔfH°solid	-423.20 ± 0.80	kJ/mol	NIST
ΔfH°solid	-424.60 ± 1.60	kJ/mol	NIST
ΔfusH°	23.67	kJ/mol	Thermodynamic study of the sublimation of six halobenzoic acids
ΔsubH°	[101.40; 105.80]	kJ/mol
ΔsubH°	102.50 ± 0.50	kJ/mol	NIST
ΔsubH°	101.40 ± 0.40	kJ/mol	NIST
ΔsubH°	101.40 ± 0.40	kJ/mol	NIST
ΔsubH°	105.80	kJ/mol	NIST
ΔvapH°	85.64	kJ/mol	Relay (1.0) Calculated Property
IE	9.61	eV	Relay (1.0) Calculated Property
log10WS	-2.62		Aq. Solubility Prediction
logPoct/wat	2.038		Crippen Calculated Property
McVol	105.410	ml/mol	McGowan Calculated Property
Pc	4316.89	kPa	Joback Calculated Property
Tboil	536.77	K	Relay (1.0) Calculated Property
Tc	790.86	K	Relay (1.0) Calculated Property
Tfus	[427.40; 427.40]	K
Tfus	427.40	K	KDB
Tfus	427.40 ± 0.30	K	NIST
Tfus	427.40 ± 0.30	K	NIST
Vc	0.375	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	163.60	J/mol×K	298.00	NIST
ΔfusH	[22.00; 23.85]	kJ/mol	[427.40; 427.90]
ΔfusH	23.85	kJ/mol	427.40	NIST
ΔfusH	23.85	kJ/mol	427.40	NIST
ΔfusH	23.85	kJ/mol	427.40	NIST
ΔfusH	23.85	kJ/mol	427.40	NIST
ΔfusH	22.00	kJ/mol	427.80	NIST
ΔfusH	22.00	kJ/mol	427.83	NIST
ΔfusH	23.67	kJ/mol	427.90	NIST
ΔsubH	[81.00; 101.20]	kJ/mol	[328.00; 413.00]
ΔsubH	81.00 ± 2.00	kJ/mol	328.00	NIST
ΔsubH	101.20 ± 0.40	kJ/mol	330.00	NIST
ΔsubH	99.60	kJ/mol	413.00	NIST
ΔfusS	[55.80; 55.80]	J/mol×K	[427.40; 427.40]
ΔfusS	55.80	J/mol×K	427.40	NIST
ΔfusS	55.80	J/mol×K	427.40	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[126.30; 277.95]	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			-5.59000e+00
Coefficient B			5.88000e-01
Coefficient C			-4.14160e-04
Coefficient D			1.09700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	126.30	J/mol×K	273.00	Calculated Property
Cp,gas	155.45	J/mol×K	353.78	Calculated Property
Cp,gas	180.72	J/mol×K	434.56	Calculated Property
Cp,gas	202.45	J/mol×K	515.33	Calculated Property
Cp,gas	220.99	J/mol×K	596.11	Calculated Property
Cp,gas	236.68	J/mol×K	676.89	Calculated Property
Cp,gas	249.88	J/mol×K	757.67	Calculated Property
Cp,gas	260.92	J/mol×K	838.44	Calculated Property
Cp,gas	270.17	J/mol×K	919.22	Calculated Property
Cp,gas	277.95	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008269; 0.0002752]	Pa×s	[427.40; 568.74]	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			-1.15245e+01
Coefficient B			1.89198e+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.			427.40
Temperature range, max.			568.74
η	0.0008269	Pa×s	427.40	Calculated Property
η	0.0007069	Pa×s	443.10	Calculated Property
η	0.0006107	Pa×s	458.81	Calculated Property
η	0.0005328	Pa×s	474.51	Calculated Property
η	0.0004689	Pa×s	490.22	Calculated Property
η	0.0004160	Pa×s	505.92	Calculated Property
η	0.0003717	Pa×s	521.63	Calculated Property
η	0.0003343	Pa×s	537.33	Calculated Property
η	0.0003025	Pa×s	553.04	Calculated Property
η	0.0002752	Pa×s	568.74	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-chloro-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermodynamic study of the sublimation of six halobenzoic acids
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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