Chemical Properties of Acetophenone, 3'-chloro- (CAS 99-02-5)

InChI

InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3

InChI Key

UUWJBXKHMMQDED-UHFFFAOYSA-N

Formula

C8H7ClO

SMILES

CC(=O)c1cccc(Cl)c1

Molecular Weight¹

154.59

CAS

99-02-5

Other Names

• 1-(3-chlorophenyl)ethanone
• 1-acetyl-3-chlorobenzene
• 3'-Chloroacetophenone
• 3'-Chloroacetylphenone
• 3-chloroacetophenone
• 3-chlorophenyl methyl ketone
• ethanone, 1-(3-chlorophenyl)-
• m-Chloroacetophenone

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• 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

Property	Value	Unit	Source
ω	0.4133		Relay (1.0) Calculated Property
PAff	846.90	kJ/mol	NIST
BasG	815.10	kJ/mol	NIST
EA	[0.58; 0.62]	eV
EA	0.62 ± 0.09	eV	NIST
EA	0.58 ± 0.09	eV	NIST
EA	0.58 ± 0.01	eV	NIST
ΔfG°	-21.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-146.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.92	kJ/mol	Joback Calculated Property
ΔvapH°	64.38	kJ/mol	Relay (1.0) Calculated Property
IE	9.50 ± 0.10	eV	NIST
log10WS	-2.54		Relay (1.0) Calculated Property
logPoct/wat	2.543		Crippen Calculated Property
McVol	113.630	ml/mol	McGowan Calculated Property
Pc	3699.95	kPa	Joback Calculated Property
Tboil	501.20	K	NIST
Tc	737.90	K	Relay (1.0) Calculated Property
Tfus	274.55	K	Relay (1.0) Calculated Property
Vc	0.414	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[216.24; 270.05]	J/mol×K	[505.60; 734.58]
Cp,gas	216.24	J/mol×K	505.60	Joback Calculated Property
Cp,gas	226.86	J/mol×K	543.76	Joback Calculated Property
Cp,gas	236.78	J/mol×K	581.93	Joback Calculated Property
Cp,gas	246.03	J/mol×K	620.09	Joback Calculated Property
Cp,gas	254.64	J/mol×K	658.25	Joback Calculated Property
Cp,gas	262.64	J/mol×K	696.42	Joback Calculated Property
Cp,gas	270.05	J/mol×K	734.58	Joback Calculated Property
η	[0.0002934; 0.0021784]	Pa×s	[298.71; 505.60]
η	0.0021784	Pa×s	298.71	Joback Calculated Property
η	0.0013121	Pa×s	333.19	Joback Calculated Property
η	0.0008691	Pa×s	367.67	Joback Calculated Property
η	0.0006178	Pa×s	402.15	Joback Calculated Property
η	0.0004635	Pa×s	436.64	Joback Calculated Property
η	0.0003627	Pa×s	471.12	Joback Calculated Property
η	0.0002934	Pa×s	505.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to Acetophenone, 3'-chloro-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Standard molar enthalpies of formation of monochloroacetophenone isomers
• Joback Method
• McGowan Method
• NIST Webbook

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