Chemical Properties of Acetyl chloride, trichloro- (CAS 76-02-8)

InChI

InChI=1S/C2Cl4O/c3-1(7)2(4,5)6

InChI Key

PVFOMCVHYWHZJE-UHFFFAOYSA-N

Formula

C2Cl4O

SMILES

O=C(Cl)C(Cl)(Cl)Cl

Molecular Weight¹

181.83

CAS

76-02-8

Other Names

• Acetyl chloride, 2,2,2-trichloro-
• CCl3COCl
• NSC 190466
• Superpalite
• Trichloroacetic acid chloride
• Trichloroacetochloride
• Trichloroacetyl chloride
• UN 2442

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_triple : Triple Point Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ_gas : Gas thermal conductivity (W/m×K).
• λ_liquid : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2824		ChemSep v8.3 pure component data Compiled value
μ	1.20	debye	ChemSep v8.3 pure component data Compiled value
ΔfG°	-180.00	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	[-253.00; -239.80]	kJ/mol
ΔfH°gas	-239.80	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	-253.00	kJ/mol	NIST
ΔfH°liquid	-235.00 ± 8.40	kJ/mol	NIST
ΔfusH°	11.91	kJ/mol	Joback Calculated Property
ΔvapH°	39.76	kJ/mol	Relay (1.0) Calculated Property
IE	[11.00; 11.31]	eV
IE	11.00	eV	NIST
IE	11.31	eV	NIST
logPoct/wat	2.122		Crippen Calculated Property
McVol	89.570	ml/mol	McGowan Calculated Property
Pc	[4300.00; 4320.00]	kPa
Pc	4300.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value
Pc	4320.00	kPa	ChemSep v8.3 pure component data Compiled value
Ptriple	5.18e-03	kPa	ChemSep v8.3 pure component data Compiled value
Inp	[778.00; 778.00]
Inp	778.00		NIST
Inp	778.00		NIST
Tboil	[388.20; 391.20]	K
Tboil	391.15	K	ChemSep v8.3 pure component data Compiled value
Tboil	388.20	K	NIST
Tboil	391.20	K	NIST
Tboil	391.00 ± 3.00	K	NIST
Tc	[604.00; 605.00]	K
Tc	605.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value
Tc	604.00	K	ChemSep v8.3 pure component data Compiled value
Tfus	[216.15; 216.20]	K
Tfus	216.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	216.20	K	ChemSep v8.3 pure component data Compiled value
Tfus	216.20 ± 0.10	K	NIST
Ttriple	216.20	K	ChemSep v8.3 pure component data Compiled value
UQi	3.54		ChemSep v8.3 pure component data Compiled value
URi	4.18		ChemSep v8.3 pure component data Compiled value
Vc	[0.341; 0.343]	m3/kmol
Vc	0.343	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value
Vc	0.341	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	[0.2930000; 0.2930000]
Zc	0.2930000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value
Zc	0.2930000		ChemSep v8.3 pure component data Compiled value

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	38.30	kJ/mol	349.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[100.15; 150.11]	J/mol×K	[216.20; 1200.15]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			9.18700e+01
Coefficient B			-6.96640e+02
Coefficient C			5.64724e+00
Coefficient D			-1.56910e-03
Coefficient E			6.11560e-07
Temperature range, min.			216.20
Temperature range, max.			1200.15
Cp,gas	100.15	J/mol×K	216.20	Calculated Property
Cp,gas	113.22	J/mol×K	325.53	Calculated Property
Cp,gas	124.28	J/mol×K	434.86	Calculated Property
Cp,gas	132.09	J/mol×K	544.18	Calculated Property
Cp,gas	137.34	J/mol×K	653.51	Calculated Property
Cp,gas	140.92	J/mol×K	762.84	Calculated Property
Cp,gas	143.56	J/mol×K	872.17	Calculated Property
Cp,gas	145.74	J/mol×K	981.49	Calculated Property
Cp,gas	147.83	J/mol×K	1090.82	Calculated Property
Cp,gas	150.11	J/mol×K	1200.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[177.32; 425.51]	J/mol×K	[300.00; 600.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			1.77260e+02
Coefficient B			-1.93380e+03
Coefficient C			4.20122e+01
Coefficient D			-2.00040e-01
Coefficient E			2.40970e-04
Temperature range, min.			300.00
Temperature range, max.			600.00
Cp,liquid	177.32	J/mol×K	300.00	Calculated Property
Cp,liquid	177.28	J/mol×K	333.33	Calculated Property
Cp,liquid	177.27	J/mol×K	366.67	Calculated Property
Cp,liquid	177.27	J/mol×K	400.00	Calculated Property
Cp,liquid	177.28	J/mol×K	433.33	Calculated Property
Cp,liquid	177.31	J/mol×K	466.67	Calculated Property
Cp,liquid	177.46	J/mol×K	500.00	Calculated Property
Cp,liquid	178.53	J/mol×K	533.33	Calculated Property
Cp,liquid	191.02	J/mol×K	566.67	Calculated Property
Cp,liquid	425.51	J/mol×K	600.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0314308; 0.0006606]	Pa×s	[216.20; 391.15]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.20950e+01
Coefficient B			1.86700e+03
Coefficient C			-1.00790e-04
Coefficient D			1.12860e-09
Coefficient E			2.00000e+00
Temperature range, min.			216.20
Temperature range, max.			391.15
η	0.0314308	Pa×s	216.20	Calculated Property
η	0.0154160	Pa×s	235.64	Calculated Property
η	0.0084284	Pa×s	255.08	Calculated Property
η	0.0050194	Pa×s	274.52	Calculated Property
η	0.0032014	Pa×s	293.96	Calculated Property
η	0.0021590	Pa×s	313.39	Calculated Property
η	0.0015246	Pa×s	332.83	Calculated Property
η	0.0011187	Pa×s	352.27	Calculated Property
η	0.0008479	Pa×s	371.71	Calculated Property
η	0.0006606	Pa×s	391.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[43.22; 0.00]	kJ/mol	[216.20; 604.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K
Coefficient A			1.44933e+02
Coefficient B			7.45895e+00
Coefficient C			-2.02051e+01
Coefficient D			2.30484e+01
Coefficient E			-9.79396e+00
Critical temperature, Tc (K)			6.04000e+02
Temperature range, min.			216.20
Temperature range, max.			604.00
ΔvapH	43.22	kJ/mol	216.20	Calculated Property
ΔvapH	40.85	kJ/mol	259.29	Calculated Property
ΔvapH	38.97	kJ/mol	302.38	Calculated Property
ΔvapH	36.97	kJ/mol	345.47	Calculated Property
ΔvapH	34.52	kJ/mol	388.56	Calculated Property
ΔvapH	31.54	kJ/mol	431.64	Calculated Property
ΔvapH	28.23	kJ/mol	474.73	Calculated Property
ΔvapH	24.84	kJ/mol	517.82	Calculated Property
ΔvapH	21.17	kJ/mol	560.91	Calculated Property
ΔvapH	0.00	kJ/mol	604.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.68]	kPa	[288.40; 416.43]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.46675e+01
Coefficient B			-3.42845e+03
Coefficient C			-4.99830e+01
Temperature range, min.			288.40
Temperature range, max.			416.43
Pvap	1.33	kPa	288.40	Calculated Property
Pvap	3.00	kPa	302.63	Calculated Property
Pvap	6.18	kPa	316.85	Calculated Property
Pvap	11.83	kPa	331.08	Calculated Property
Pvap	21.29	kPa	345.30	Calculated Property
Pvap	36.30	kPa	359.53	Calculated Property
Pvap	59.05	kPa	373.75	Calculated Property
Pvap	92.21	kPa	387.98	Calculated Property
Pvap	138.90	kPa	402.20	Calculated Property
Pvap	202.68	kPa	416.43	Calculated Property
Pvap	[2.65e-03; 8167.45]	kPa	[216.20; 604.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			1.68054e+02
Coefficient B			-1.05927e+04
Coefficient C			-2.34562e+01
Coefficient D			2.38342e-05
Coefficient E			2.00000e+00
Temperature range, min.			216.20
Temperature range, max.			604.00
Pvap	2.65e-03	kPa	216.20	Calculated Property
Pvap	0.21	kPa	259.29	Calculated Property
Pvap	3.41	kPa	302.38	Calculated Property
Pvap	23.04	kPa	345.47	Calculated Property
Pvap	93.18	kPa	388.56	Calculated Property
Pvap	279.06	kPa	431.64	Calculated Property
Pvap	704.69	kPa	474.73	Calculated Property
Pvap	1629.38	kPa	517.82	Calculated Property
Pvap	3642.30	kPa	560.91	Calculated Property
Pvap	8167.45	kPa	604.00	Calculated Property
Pvap	[4.02; 104.81]	kPa	[305.32; 392.58]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40672e+01
Coefficient B			-3.19295e+03
Coefficient C			-5.34470e+01
Reference			McDonald, Shrader, et al., 1959
Temperature range, min.			305.32
Temperature range, max.			392.58
Pvap	4.02	kPa	305.32	Calculated Property
Pvap	6.43	kPa	315.02	Calculated Property
Pvap	9.94	kPa	324.71	Calculated Property
Pvap	14.92	kPa	334.41	Calculated Property
Pvap	21.80	kPa	344.10	Calculated Property
Pvap	31.08	kPa	353.80	Calculated Property
Pvap	43.33	kPa	363.49	Calculated Property
Pvap	59.22	kPa	373.19	Calculated Property
Pvap	79.45	kPa	382.88	Calculated Property
Pvap	104.81	kPa	392.58	Calculated Property
Pvap	[4.02; 104.81]	kPa	[305.32; 392.58]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40672e+01
Coefficient B			-3.19295e+03
Coefficient C			-5.34470e+01
Reference			McDonald, Shrader, et al., 1959, 2
Temperature range, min.			305.32
Temperature range, max.			392.58
Pvap	4.02	kPa	305.32	Calculated Property
Pvap	6.43	kPa	315.02	Calculated Property
Pvap	9.94	kPa	324.71	Calculated Property
Pvap	14.92	kPa	334.41	Calculated Property
Pvap	21.80	kPa	344.10	Calculated Property
Pvap	31.08	kPa	353.80	Calculated Property
Pvap	43.33	kPa	363.49	Calculated Property
Pvap	59.22	kPa	373.19	Calculated Property
Pvap	79.45	kPa	382.88	Calculated Property
Pvap	104.81	kPa	392.58	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[1740.77; 533.72]	kg/m3	[216.20; 604.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			1.39418e+02
Coefficient B			2.61220e-01
Coefficient C			6.04000e+02
Coefficient D			2.86780e-01
Temperature range, min.			216.20
Temperature range, max.			604.00
ρl	1740.77	kg/m3	216.20	Calculated Property
ρl	1673.74	kg/m3	259.29	Calculated Property
ρl	1603.39	kg/m3	302.38	Calculated Property
ρl	1528.91	kg/m3	345.47	Calculated Property
ρl	1449.09	kg/m3	388.56	Calculated Property
ρl	1362.09	kg/m3	431.64	Calculated Property
ρl	1264.69	kg/m3	474.73	Calculated Property
ρl	1150.42	kg/m3	517.82	Calculated Property
ρl	1001.68	kg/m3	560.91	Calculated Property
ρl	533.72	kg/m3	604.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.05; 2.73e-05]	N/m	[216.20; 600.51]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-9.03090e-03
Coefficient B			1.35050e+02
Coefficient C			-3.87370e+00
Coefficient D			3.95300e-03
Coefficient E			-9.50910e-06
Comment			Range stopped where the equation turns negative; ChemSep gives it to 604 K.
Temperature range, min.			216.20
Temperature range, max.			600.51
γ	0.05	N/m	216.20	Calculated Property
γ	0.04	N/m	258.90	Calculated Property
γ	0.04	N/m	301.60	Calculated Property
γ	0.03	N/m	344.30	Calculated Property
γ	0.02	N/m	387.00	Calculated Property
γ	0.02	N/m	429.71	Calculated Property
γ	0.01	N/m	472.41	Calculated Property
γ	0.01	N/m	515.11	Calculated Property
γ	0.00	N/m	557.81	Calculated Property
γ	2.73e-05	N/m	600.51	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.00; 0.03]	W/m×K	[216.20; 1000.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K
Coefficient A			6.89800e-04
Coefficient B			5.92900e-01
Coefficient C			6.23500e+02
Coefficient D			3.94810e-03
Temperature range, min.			216.20
Temperature range, max.			1000.00
λgas	0.00	W/m×K	216.20	Calculated Property
λgas	0.01	W/m×K	303.29	Calculated Property
λgas	0.01	W/m×K	390.38	Calculated Property
λgas	0.01	W/m×K	477.47	Calculated Property
λgas	0.01	W/m×K	564.56	Calculated Property
λgas	0.02	W/m×K	651.64	Calculated Property
λgas	0.02	W/m×K	738.73	Calculated Property
λgas	0.02	W/m×K	825.82	Calculated Property
λgas	0.02	W/m×K	912.91	Calculated Property
λgas	0.03	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.13; 0.10]	W/m×K	[216.20; 391.15]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K
Coefficient A			4.37020e-02
Coefficient B			-1.53300e+02
Coefficient C			-6.21990e-01
Coefficient D			-5.81620e-03
Coefficient E			2.36490e-06
Temperature range, min.			216.20
Temperature range, max.			391.15
λliquid	0.13	W/m×K	216.20	Calculated Property
λliquid	0.12	W/m×K	235.64	Calculated Property
λliquid	0.12	W/m×K	255.08	Calculated Property
λliquid	0.12	W/m×K	274.52	Calculated Property
λliquid	0.11	W/m×K	293.96	Calculated Property
λliquid	0.11	W/m×K	313.39	Calculated Property
λliquid	0.11	W/m×K	332.83	Calculated Property
λliquid	0.10	W/m×K	352.27	Calculated Property
λliquid	0.10	W/m×K	371.71	Calculated Property
λliquid	0.10	W/m×K	391.15	Calculated Property

Similar Compounds

Find more compounds similar to Acetyl chloride, trichloro-.

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).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 ChEDL chemicals 1.5.2, from Ambrose, D.; Tsonopoulos, C.; Nikitin, E. D. Vapor-Liquid Critical Properties of Elements and Compounds. 11. Organic Compounds Containing B + O; Halogens + N, + O, + O + S, + S, + Si; N + O; and O + S, + Si. J. Chem. Eng. Data 2009, 54, 669-689.
• Cheméo Relay (1.0)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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