Chemical Properties of PHENACYL CHLORIDE

InChI

InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

IMACFCSSMIZSPP-UHFFFAOYSA-N

Formula

C8H7ClO

SMILES

O=C(CCl)c1ccccc1

Molecular Weight¹

154.60

Other Names

• (2-Chloro-1-oxoethyl)benzene
• 1-Chloroacetophenone
• 1-Phenyl-2-chloro-1-ethanone
• 2-Chloro-1-phenylethanone
• 2-Chloroacetophenone
• Benzoylmethyl chloride
• CAF
• CAP
• CN
• CN (lacrimator)
• Chemical mace
• Chloracetophenone
• Chloroacetophenone
• Chloromethyl phenyl ketone
• Ethanone, 2-chloro-1-phenyl-
• Mace
• Mace (lacrimator)
• NCI-C55107
• NSC 41666
• Phenyl chloromethyl ketone
• Tear Gas
• UN 1697
• a-Chloroacetophenone
• «alpha»-Chloroacetophenone
• «alpha»-Phenacyl chloride
• «omega»-Chloroacetophenone

• 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_subH : Enthalpy of sublimation at a given temperature (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_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4196		Relay (1.0) Calculated Property
ΔfG°	-11.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-129.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.31	kJ/mol	Joback Calculated Property
ΔvapH°	62.23	kJ/mol	Relay (1.0) Calculated Property
IE	[9.44; 9.65]	eV
IE	9.44 ± 0.05	eV	NIST
IE	9.65 ± 0.01	eV	NIST
IE	9.60	eV	NIST
log10WS	-2.42		Relay (1.0) Calculated Property
logPoct/wat	2.108		Crippen Calculated Property
McVol	113.630	ml/mol	McGowan Calculated Property
Pc	3768.41	kPa	Joback Calculated Property
Inp	[1230.00; 1283.00]
Inp	1231.00		NIST
Inp	1241.00		NIST
Inp	1230.00		NIST
Inp	1230.00		NIST
Inp	1230.20		NIST
Inp	1283.00		NIST
Inp	1283.00		NIST
Inp	1237.00		NIST
Inp	1230.00		NIST
Ip	[2083.40; 2114.40]
Ip	2101.00		NIST
Ip	2113.00		NIST
Ip	Outlier 2083.40		NIST
Ip	2114.40		NIST
Ip	2114.00		NIST
Ip	2114.00		NIST
Ip	2101.00		NIST
Tboil	[517.70; 520.20]	K
Tboil	517.70	K	NIST
Tboil	520.20	K	NIST
Tc	751.47	K	Relay (1.0) Calculated Property
Tfus	328.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.401	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[132.26; 310.82]	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			-1.80390e+01
Coefficient B			6.63700e-01
Coefficient C			-4.44300e-04
Coefficient D			1.09460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	132.26	J/mol×K	273.00	Calculated Property
Cp,gas	166.00	J/mol×K	353.78	Calculated Property
Cp,gas	195.46	J/mol×K	434.56	Calculated Property
Cp,gas	220.98	J/mol×K	515.33	Calculated Property
Cp,gas	242.91	J/mol×K	596.11	Calculated Property
Cp,gas	261.59	J/mol×K	676.89	Calculated Property
Cp,gas	277.38	J/mol×K	757.67	Calculated Property
Cp,gas	290.62	J/mol×K	838.44	Calculated Property
Cp,gas	301.65	J/mol×K	919.22	Calculated Property
Cp,gas	310.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014938; 0.0002884]	Pa×s	[328.15; 509.83]	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			-1.11222e+01
Coefficient B			1.51465e+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.			328.15
Temperature range, max.			509.83
η	0.0014938	Pa×s	328.15	Calculated Property
η	0.0011432	Pa×s	348.34	Calculated Property
η	0.0009009	Pa×s	368.52	Calculated Property
η	0.0007277	Pa×s	388.71	Calculated Property
η	0.0006004	Pa×s	408.90	Calculated Property
η	0.0005044	Pa×s	429.09	Calculated Property
η	0.0004304	Pa×s	449.27	Calculated Property
η	0.0003723	Pa×s	469.46	Calculated Property
η	0.0003259	Pa×s	489.65	Calculated Property
η	0.0002884	Pa×s	509.83	Calculated Property

Similar Compounds

Find more compounds similar to PHENACYL CHLORIDE.

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
• Experimental thermochemical study of 2-chloroacetophenone and 2,4'-dichloroacetophenone
• Joback Method
• McGowan Method
• NIST Webbook

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