Chemical Properties of Acetyl chloride, chloro- (CAS 79-04-9)

InChI

InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2

InChI Key

VGCXGMAHQTYDJK-UHFFFAOYSA-N

Formula

C2H2Cl2O

SMILES

O=C(Cl)CCl

Molecular Weight¹

112.94

CAS

79-04-9

Other Names

• ALPHA-CHLOROACETYL CHLORIDE
• Acetyl chloride, 2-chloro-
• CH2ClCOCl
• Chloracetyl chloride
• Chlorid kyseliny chloroctove
• Chloroacetic acid chloride
• Chloroacetic chloride
• Chloroacetyl chloride
• Chloroethanoyl chloride
• Chlorure de chloracetyle
• Monochloroacetyl chloride
• UN 1752
• «alpha»-Chloroacetyl 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).
• 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).
• 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	0.3235		Relay (1.0) Calculated Property
ΔfG°	-186.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-246.00 ± 8.80	kJ/mol	NIST
ΔfH°liquid	-285.00 ± 8.40	kJ/mol	NIST
ΔfusH°	10.93	kJ/mol	Joback Calculated Property
ΔvapH°	34.23	kJ/mol	Relay (1.0) Calculated Property
IE	10.30	eV	NIST
log10WS	-0.70		Relay (1.0) Calculated Property
logPoct/wat	0.991		Crippen Calculated Property
McVol	65.090	ml/mol	McGowan Calculated Property
Pc	4952.36	kPa	Joback Calculated Property
Inp	[622.00; 622.00]
Inp	622.00		NIST
Inp	622.00		NIST
Inp	622.00		NIST
Tboil	[377.00; 383.15]	K
Tboil	378.70	K	NIST
Tboil	379.00 ± 3.00	K	NIST
Tboil	378.00 ± 2.00	K	NIST
Tboil	378.00 ± 3.00	K	NIST
Tboil	381.00 ± 5.00	K	NIST
Tboil	380.00	K	NIST
Tboil	381.00	K	NIST
Tboil	381.00 ± 3.00	K	NIST
Tboil	380.00 ± 5.00	K	NIST
Tboil	378.00 ± 1.00	K	NIST
Tboil	377.00 ± 3.00	K	NIST
Tboil	379.00	K	NIST
Tboil	Outlier 383.15 ± 3.00	K	NIST
Tboil	379.00 ± 3.00	K	NIST
Tc	609.39	K	Relay (1.0) Calculated Property
Tfus	[251.38; 377.00]	K
Tfus	377.00	K	NIST
Tfus	251.38 ± 0.07	K	NIST
Vc	0.235	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[40.80; 45.00]	kJ/mol	[316.00; 340.50]
ΔvapH	45.00	kJ/mol	316.00	NIST
ΔvapH	44.10	kJ/mol	331.50	NIST
ΔvapH	40.80	kJ/mol	340.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[75.64; 128.07]	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			3.42110e+01
Coefficient B			1.79400e-01
Coefficient C			-1.07100e-04
Coefficient D			2.15600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	75.64	J/mol×K	273.00	Calculated Property
Cp,gas	85.23	J/mol×K	353.78	Calculated Property
Cp,gas	93.71	J/mol×K	434.56	Calculated Property
Cp,gas	101.17	J/mol×K	515.33	Calculated Property
Cp,gas	107.66	J/mol×K	596.11	Calculated Property
Cp,gas	113.26	J/mol×K	676.89	Calculated Property
Cp,gas	118.03	J/mol×K	757.67	Calculated Property
Cp,gas	122.05	J/mol×K	838.44	Calculated Property
Cp,gas	125.37	J/mol×K	919.22	Calculated Property
Cp,gas	128.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007537; 0.0003564]	Pa×s	[314.19; 400.95]	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			-1.06521e+01
Coefficient B			1.08759e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			314.19
Temperature range, max.			400.95
η	0.0007537	Pa×s	314.19	Calculated Property
η	0.0006799	Pa×s	323.83	Calculated Property
η	0.0006170	Pa×s	333.47	Calculated Property
η	0.0005630	Pa×s	343.11	Calculated Property
η	0.0005162	Pa×s	352.75	Calculated Property
η	0.0004756	Pa×s	362.39	Calculated Property
η	0.0004400	Pa×s	372.03	Calculated Property
η	0.0004087	Pa×s	381.67	Calculated Property
η	0.0003810	Pa×s	391.31	Calculated Property
η	0.0003564	Pa×s	400.95	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 203.79]	kPa	[283.10; 402.68]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47993e+01
Coefficient B			-3.27151e+03
Coefficient C			-5.76630e+01
Temperature range, min.			283.10
Temperature range, max.			402.68
Pvap	1.33	kPa	283.10	Calculated Property
Pvap	2.99	kPa	296.39	Calculated Property
Pvap	6.16	kPa	309.67	Calculated Property
Pvap	11.80	kPa	322.96	Calculated Property
Pvap	21.24	kPa	336.25	Calculated Property
Pvap	36.25	kPa	349.53	Calculated Property
Pvap	59.06	kPa	362.82	Calculated Property
Pvap	92.37	kPa	376.11	Calculated Property
Pvap	139.39	kPa	389.39	Calculated Property
Pvap	203.79	kPa	402.68	Calculated Property
Pvap	[4.01; 104.83]	kPa	[301.48; 380.22]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.44119e+01
Coefficient B			-3.06691e+03
Coefficient C			-6.59740e+01
Reference			McDonald, Shrader, et al., 1959, 2
Temperature range, min.			301.48
Temperature range, max.			380.22
Pvap	4.01	kPa	301.48	Calculated Property
Pvap	6.40	kPa	310.23	Calculated Property
Pvap	9.87	kPa	318.98	Calculated Property
Pvap	14.81	kPa	327.73	Calculated Property
Pvap	21.63	kPa	336.48	Calculated Property
Pvap	30.85	kPa	345.22	Calculated Property
Pvap	43.07	kPa	353.97	Calculated Property
Pvap	58.96	kPa	362.72	Calculated Property
Pvap	79.27	kPa	371.47	Calculated Property
Pvap	104.83	kPa	380.22	Calculated Property
Pvap	[4.01; 104.83]	kPa	[301.48; 380.22]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.44119e+01
Coefficient B			-3.06691e+03
Coefficient C			-6.59740e+01
Reference			McDonald, Shrader, et al., 1959
Temperature range, min.			301.48
Temperature range, max.			380.22
Pvap	4.01	kPa	301.48	Calculated Property
Pvap	6.40	kPa	310.23	Calculated Property
Pvap	9.87	kPa	318.98	Calculated Property
Pvap	14.81	kPa	327.73	Calculated Property
Pvap	21.63	kPa	336.48	Calculated Property
Pvap	30.85	kPa	345.22	Calculated Property
Pvap	43.07	kPa	353.97	Calculated Property
Pvap	58.96	kPa	362.72	Calculated Property
Pvap	79.27	kPa	371.47	Calculated Property
Pvap	104.83	kPa	380.22	Calculated Property

Similar Compounds

Find more compounds similar to Acetyl chloride, chloro-.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.