Chemical Properties of Acetyl chloride, dichloro- (CAS 79-36-7)

InChI

InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H

InChI Key

FBCCMZVIWNDFMO-UHFFFAOYSA-N

Formula

C2HCl3O

SMILES

O=C(Cl)C(Cl)Cl

Molecular Weight¹

147.39

CAS

79-36-7

Other Names

• 2,2-Dichloroacetyl chloride
• ALPHA,ALPHA-DICHLORACETYL CHLORIDE
• Acetyl chloride, 2,2-dichloro-
• CHCl2COCl
• Chlorid kyseliny dichloroctove
• Chlorure de dichloracetyle
• Dichloracetyl chloride
• Dichloroacetic acid chloride
• Dichloroacetyl chloride
• Dichloroethanoyl chloride
• UN 1765
• «alpha»,«alpha»-Dichloroacetyl chloride

• 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_fH°_liquid : Liquid phase 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• 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	0.3043		Relay (1.0) Calculated Property
ΔfG°	-201.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-241.00 ± 8.80	kJ/mol	NIST
ΔfH°liquid	-281.00 ± 8.40	kJ/mol	NIST
ΔfusH°	11.60	kJ/mol	Joback Calculated Property
ΔvapH°	39.69	kJ/mol	Relay (1.0) Calculated Property
IE	[11.00; 11.27]	eV
IE	11.00	eV	NIST
IE	11.27	eV	NIST
logPoct/wat	1.556		Crippen Calculated Property
McVol	77.330	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
NFPA Health	3		KDB
NFPA Safety	1		KDB
Pc	4756.24	kPa	Joback Calculated Property
Inp	726.00		NIST
Tboil	[378.00; 382.20]	K
Tboil	380.70	K	NIST
Tboil	382.20	K	NIST
Tboil	378.00 ± 3.00	K	NIST
Tboil	381.20 ± 1.00	K	NIST
Tboil	381.00 ± 3.00	K	NIST
Tc	631.78	K	Relay (1.0) Calculated Property
Tfus	261.75	K	Relay (1.0) Calculated Property
Vc	0.278	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[88.73; 136.88]	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			4.54200e+01
Coefficient B			1.92100e-01
Coefficient C			-1.30700e-04
Coefficient D			3.00600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	88.73	J/mol×K	273.00	Calculated Property
Cp,gas	98.35	J/mol×K	353.78	Calculated Property
Cp,gas	106.68	J/mol×K	434.56	Calculated Property
Cp,gas	113.82	J/mol×K	515.33	Calculated Property
Cp,gas	119.86	J/mol×K	596.11	Calculated Property
Cp,gas	124.89	J/mol×K	676.89	Calculated Property
Cp,gas	129.01	J/mol×K	757.67	Calculated Property
Cp,gas	132.32	J/mol×K	838.44	Calculated Property
Cp,gas	134.91	J/mol×K	919.22	Calculated Property
Cp,gas	136.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0047850; 0.0003929]	Pa×s	[236.99; 436.31]	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			-1.08139e+01
Coefficient B			1.29673e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			236.99
Temperature range, max.			436.31
η	0.0047850	Pa×s	236.99	Calculated Property
η	0.0029977	Pa×s	259.14	Calculated Property
η	0.0020215	Pa×s	281.28	Calculated Property
η	0.0014439	Pa×s	303.43	Calculated Property
η	0.0010797	Pa×s	325.58	Calculated Property
η	0.0008378	Pa×s	347.73	Calculated Property
η	0.0006701	Pa×s	369.87	Calculated Property
η	0.0005497	Pa×s	392.02	Calculated Property
η	0.0004606	Pa×s	414.17	Calculated Property
η	0.0003929	Pa×s	436.31	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 214.06]	kPa	[284.26; 406.14]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49951e+01
Coefficient B			-3.39864e+03
Coefficient C			-5.31770e+01
Temperature range, min.			284.26
Temperature range, max.			406.14
Pvap	1.33	kPa	284.26	Calculated Property
Pvap	3.01	kPa	297.80	Calculated Property
Pvap	6.24	kPa	311.34	Calculated Property
Pvap	12.02	kPa	324.89	Calculated Property
Pvap	21.77	kPa	338.43	Calculated Property
Pvap	37.36	kPa	351.97	Calculated Property
Pvap	61.18	kPa	365.51	Calculated Property
Pvap	96.15	kPa	379.06	Calculated Property
Pvap	145.77	kPa	392.60	Calculated Property
Pvap	214.06	kPa	406.14	Calculated Property

Similar Compounds

Find more compounds similar to Acetyl chloride, dichloro-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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