Chemical Properties of Acetyl chloride (CAS 75-36-5)

InChI

InChI=1S/C2H3ClO/c1-2(3)4/h1H3

InChI Key

WETWJCDKMRHUPV-UHFFFAOYSA-N

Formula

C2H3ClO

SMILES

CC(=O)Cl

Molecular Weight¹

78.50

CAS

75-36-5

Other Names

• Acetic acid chloride
• Acetic acid monochloride
• Acetic chloride
• CH3COCl
• Ethanoyl chloride
• Rcra waste number U006
• UN 1717
• UN1717 (DOT)

• ω : Acentric Factor.
• T_ig : Autoignition Temperature (K).
• 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).
• T_flash,oc : Flash Point (Open Cup Method) (K).
• 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• 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.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.3340; 0.3440]
ω	0.3340		ChemSep v8.3 pure component data Compiled value
ω	0.3440		KDB
Tig	663.15	K	KDB
μ	[2.40; 2.72]	debye
μ	2.72	debye	ChemSep v8.3 pure component data Compiled value
μ	2.40	debye	KDB
Tflash,oc	277.59	K	KDB
ΔfG°	[-206.40; -205.80]	kJ/mol
ΔfG°	-205.80	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfG°	-206.40	kJ/mol	KDB
ΔfH°gas	[-251.30; -241.46]	kJ/mol
ΔfH°gas	-241.46 ± 0.34	kJ/mol	Active Thermochemical Tables 1.112, gas-phase enthalpies of formation Compiled value
ΔfH°gas	-243.51	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	-244.10	kJ/mol	KDB
ΔfH°gas	-251.30 ± 0.50	kJ/mol	NIST
ΔfH°gas	-244.00 ± 0.80	kJ/mol	NIST
ΔfH°gas	-246.60	kJ/mol	NIST
ΔfH°liquid	[-275.20; -272.00]	kJ/mol
ΔfH°liquid	-272.00 ± 0.50	kJ/mol	NIST
ΔfH°liquid	-274.00 ± 0.59	kJ/mol	NIST
ΔfH°liquid	-275.20 ± 0.20	kJ/mol	NIST
ΔfusH°	6.73	kJ/mol	Joback Calculated Property
ΔvapH°	[23.80; 28.60]	kJ/mol
ΔvapH°	23.80 ± 0.20	kJ/mol	NIST
ΔvapH°	28.60	kJ/mol	NIST
IE	[10.78; 11.08]	eV
IE	10.82 ± 0.04	eV	NIST
IE	10.78	eV	NIST
IE	10.85 ± 0.05	eV	NIST
IE	11.05	eV	NIST
IE	11.08 ± 0.06	eV	NIST
IE	11.02 ± 0.05	eV	NIST
IE	11.03	eV	NIST
IE	11.03	eV	NIST
log10WS	-0.11		Relay (1.0) Calculated Property
logPoct/wat	0.772		Crippen Calculated Property
McVol	52.850	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	3		KDB
NFPA Safety	2		KDB
Pc	[5740.00; 5870.00]	kPa
Pc	5740.00	kPa	ChemSep v8.3 pure component data Compiled value
Pc	5870.00	kPa	KDB
Ptriple	9.46e-05	kPa	ChemSep v8.3 pure component data Compiled value
Inp	[542.00; 542.00]
Inp	542.00		NIST
Inp	542.00		NIST
Inp	542.00		NIST
Inp	542.00		NIST
Tboil	[323.90; 328.00]	K
Tboil	323.90	K	ChemSep v8.3 pure component data Compiled value
Tboil	323.90	K	KDB
Tboil	325.20	K	NIST
Tboil	325.00 ± 4.00	K	NIST
Tboil	324.00 ± 2.00	K	NIST
Tboil	324.00 ± 3.00	K	NIST
Tboil	324.00 ± 2.00	K	NIST
Tboil	324.00 ± 2.00	K	NIST
Tboil	Outlier 328.00 ± 2.00	K	NIST
Tboil	324.10 ± 0.40	K	NIST
Tboil	324.20 ± 0.60	K	NIST
Tboil	324.40 ± 0.60	K	NIST
Tc	[508.00; 508.00]	K
Tc	508.00	K	ChemSep v8.3 pure component data Compiled value
Tc	508.00	K	KDB
Tfus	[160.20; 161.20]	K
Tfus	161.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	160.30	K	ChemSep v8.3 pure component data Compiled value
Tfus	160.20	K	KDB
Tfus	160.29 ± 0.07	K	NIST
Tfus	161.20 ± 0.60	K	NIST
Ttriple	160.30	K	ChemSep v8.3 pure component data Compiled value
UQi	2.21		ChemSep v8.3 pure component data Compiled value
URi	2.44		ChemSep v8.3 pure component data Compiled value
Vc	[0.196; 0.204]	m3/kmol
Vc	0.196	m3/kmol	ChemSep v8.3 pure component data Compiled value
Vc	0.204	m3/kmol	KDB
Zc	[0.2660000; 0.2835100]
Zc	0.2660000		ChemSep v8.3 pure component data Compiled value
Zc	0.2835100		KDB
Zra	0.26		ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	117.20	J/mol×K	298.00	NIST
ΔvapH	[24.50; 31.50]	kJ/mol	[295.50; 323.90]
ΔvapH	31.50	kJ/mol	295.50	NIST
ΔvapH	24.50	kJ/mol	298.00	NIST
ΔvapH	28.66	kJ/mol	323.90	KDB
ΔvapH	30.10 ± 0.42	kJ/mol	323.90	NIST
ρl	1104.00	kg/m3	293.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[59.35; 134.52]	J/mol×K	[200.00; 1500.00]	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			5.54900e+01
Coefficient B			-7.33460e+02
Coefficient C			5.06224e+00
Coefficient D			-2.28530e-04
Coefficient E			6.19580e-08
Temperature range, min.			200.00
Temperature range, max.			1500.00
Cp,gas	59.35	J/mol×K	200.00	Calculated Property
Cp,gas	72.98	J/mol×K	344.44	Calculated Property
Cp,gas	87.47	J/mol×K	488.89	Calculated Property
Cp,gas	99.49	J/mol×K	633.33	Calculated Property
Cp,gas	108.95	J/mol×K	777.78	Calculated Property
Cp,gas	116.37	J/mol×K	922.22	Calculated Property
Cp,gas	122.27	J/mol×K	1066.67	Calculated Property
Cp,gas	127.06	J/mol×K	1211.11	Calculated Property
Cp,gas	131.07	J/mol×K	1355.56	Calculated Property
Cp,gas	134.52	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[108.03; 149.22]	J/mol×K	[227.44; 381.00]	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			4.26900e+01
Coefficient B			1.35640e+03
Coefficient C			-8.91096e+00
Coefficient D			3.87960e-02
Coefficient E			-3.28050e-05
Temperature range, min.			227.44
Temperature range, max.			381.00
Cp,liquid	108.03	J/mol×K	227.44	Calculated Property
Cp,liquid	106.84	J/mol×K	244.50	Calculated Property
Cp,liquid	107.93	J/mol×K	261.56	Calculated Property
Cp,liquid	110.73	J/mol×K	278.63	Calculated Property
Cp,liquid	114.90	J/mol×K	295.69	Calculated Property
Cp,liquid	120.23	J/mol×K	312.75	Calculated Property
Cp,liquid	126.51	J/mol×K	329.81	Calculated Property
Cp,liquid	133.57	J/mol×K	346.88	Calculated Property
Cp,liquid	141.22	J/mol×K	363.94	Calculated Property
Cp,liquid	149.22	J/mol×K	381.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006067; 0.0001961]	Pa×s	[250.00; 373.00]	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			4.43710e+00
Coefficient B			1.30260e+02
Coefficient C			-2.22990e+00
Coefficient D			-8.51660e-07
Coefficient E			2.00000e+00
Temperature range, min.			250.00
Temperature range, max.			373.00
η	0.0006067	Pa×s	250.00	Calculated Property
η	0.0005214	Pa×s	263.67	Calculated Property
η	0.0004517	Pa×s	277.33	Calculated Property
η	0.0003943	Pa×s	291.00	Calculated Property
η	0.0003465	Pa×s	304.67	Calculated Property
η	0.0003062	Pa×s	318.33	Calculated Property
η	0.0002721	Pa×s	332.00	Calculated Property
η	0.0002430	Pa×s	345.67	Calculated Property
η	0.0002179	Pa×s	359.33	Calculated Property
η	0.0001961	Pa×s	373.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[35.70; 0.00]	kJ/mol	[160.30; 508.00]	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			4.00000e+01
Coefficient B			3.00000e-01
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Critical temperature, Tc (K)			5.08000e+02
Comment			Range stopped at Tc; ChemSep gives it to 519.35 K.
Temperature range, min.			160.30
Temperature range, max.			508.00
ΔvapH	35.70	kJ/mol	160.30	Calculated Property
ΔvapH	34.46	kJ/mol	198.93	Calculated Property
ΔvapH	33.11	kJ/mol	237.57	Calculated Property
ΔvapH	31.61	kJ/mol	276.20	Calculated Property
ΔvapH	29.93	kJ/mol	314.83	Calculated Property
ΔvapH	27.99	kJ/mol	353.47	Calculated Property
ΔvapH	25.68	kJ/mol	392.10	Calculated Property
ΔvapH	22.74	kJ/mol	430.73	Calculated Property
ΔvapH	18.47	kJ/mol	469.37	Calculated Property
ΔvapH	0.00	kJ/mol	508.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[239.34; 346.00]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47561e+01
Coefficient B			-2.90110e+03
Coefficient C			-3.88330e+01
Temperature range, min.			239.34
Temperature range, max.			346.00
Pvap	1.33	kPa	239.34	Calculated Property
Pvap	2.99	kPa	251.19	Calculated Property
Pvap	6.15	kPa	263.04	Calculated Property
Pvap	11.78	kPa	274.89	Calculated Property
Pvap	21.20	kPa	286.74	Calculated Property
Pvap	36.16	kPa	298.60	Calculated Property
Pvap	58.86	kPa	310.45	Calculated Property
Pvap	91.99	kPa	322.30	Calculated Property
Pvap	138.71	kPa	334.15	Calculated Property
Pvap	202.64	kPa	346.00	Calculated Property
Pvap	[6.49e-05; 833.19]	kPa	[160.30; 508.00]	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			9.22686e+01
Coefficient B			-7.17791e+03
Coefficient C			-1.12242e+01
Coefficient D			-5.73940e-06
Coefficient E			2.00000e+00
Temperature range, min.			160.30
Temperature range, max.			508.00
Pvap	6.49e-05	kPa	160.30	Calculated Property
Pvap	0.03	kPa	198.93	Calculated Property
Pvap	1.39	kPa	237.57	Calculated Property
Pvap	15.64	kPa	276.20	Calculated Property
Pvap	76.57	kPa	314.83	Calculated Property
Pvap	217.64	kPa	353.47	Calculated Property
Pvap	425.86	kPa	392.10	Calculated Property
Pvap	638.31	kPa	430.73	Calculated Property
Pvap	785.85	kPa	469.37	Calculated Property
Pvap	833.19	kPa	508.00	Calculated Property
Pvap	[8.64; 102.25]	kPa	[266.86; 324.20]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37365e+01
Coefficient B			-2.44733e+03
Coefficient C			-5.55310e+01
Reference			McDonald, Shrader, et al., 1959, 2
Temperature range, min.			266.86
Temperature range, max.			324.20
Pvap	8.64	kPa	266.86	Calculated Property
Pvap	12.12	kPa	273.23	Calculated Property
Pvap	16.68	kPa	279.60	Calculated Property
Pvap	22.56	kPa	285.97	Calculated Property
Pvap	30.03	kPa	292.34	Calculated Property
Pvap	39.36	kPa	298.72	Calculated Property
Pvap	50.89	kPa	305.09	Calculated Property
Pvap	64.97	kPa	311.46	Calculated Property
Pvap	81.95	kPa	317.83	Calculated Property
Pvap	102.25	kPa	324.20	Calculated Property
Pvap	[8.64; 102.25]	kPa	[266.86; 324.20]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37365e+01
Coefficient B			-2.44733e+03
Coefficient C			-5.55310e+01
Reference			McDonald, Shrader, et al., 1959
Temperature range, min.			266.86
Temperature range, max.			324.20
Pvap	8.64	kPa	266.86	Calculated Property
Pvap	12.12	kPa	273.23	Calculated Property
Pvap	16.68	kPa	279.60	Calculated Property
Pvap	22.56	kPa	285.97	Calculated Property
Pvap	30.03	kPa	292.34	Calculated Property
Pvap	39.36	kPa	298.72	Calculated Property
Pvap	50.89	kPa	305.09	Calculated Property
Pvap	64.97	kPa	311.46	Calculated Property
Pvap	81.95	kPa	317.83	Calculated Property
Pvap	102.25	kPa	324.20	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[1270.10; 400.50]	kg/m3	[160.30; 508.00]	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			1.11891e+02
Coefficient B			2.79380e-01
Coefficient C			5.08000e+02
Coefficient D			2.63040e-01
Temperature range, min.			160.30
Temperature range, max.			508.00
ρl	1270.10	kg/m3	160.30	Calculated Property
ρl	1226.16	kg/m3	198.93	Calculated Property
ρl	1179.71	kg/m3	237.57	Calculated Property
ρl	1130.13	kg/m3	276.20	Calculated Property
ρl	1076.55	kg/m3	314.83	Calculated Property
ρl	1017.54	kg/m3	353.47	Calculated Property
ρl	950.69	kg/m3	392.10	Calculated Property
ρl	871.08	kg/m3	430.73	Calculated Property
ρl	765.27	kg/m3	469.37	Calculated Property
ρl	400.50	kg/m3	508.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 1.13e-05]	N/m	[160.30; 506.96]	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			-2.83140e-02
Coefficient B			1.39970e+01
Coefficient C			-2.56810e+00
Coefficient D			-4.05640e-04
Coefficient E			-3.18230e-06
Comment			Range stopped where the equation turns negative; ChemSep gives it to 508 K.
Temperature range, min.			160.30
Temperature range, max.			506.96
γ	0.04	N/m	160.30	Calculated Property
γ	0.04	N/m	198.82	Calculated Property
γ	0.03	N/m	237.33	Calculated Property
γ	0.03	N/m	275.85	Calculated Property
γ	0.02	N/m	314.37	Calculated Property
γ	0.02	N/m	352.89	Calculated Property
γ	0.01	N/m	391.40	Calculated Property
γ	0.01	N/m	429.92	Calculated Property
γ	0.00	N/m	468.44	Calculated Property
γ	1.13e-05	N/m	506.96	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.00; 0.06]	W/m×K	[160.30; 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			-2.79440e+04
Coefficient B			3.45990e-01
Coefficient C			-4.87800e+09
Coefficient D			-7.85460e+10
Temperature range, min.			160.30
Temperature range, max.			1000.00
λgas	0.00	W/m×K	160.30	Calculated Property
λgas	0.01	W/m×K	253.60	Calculated Property
λgas	0.01	W/m×K	346.90	Calculated Property
λgas	0.02	W/m×K	440.20	Calculated Property
λgas	0.03	W/m×K	533.50	Calculated Property
λgas	0.03	W/m×K	626.80	Calculated Property
λgas	0.04	W/m×K	720.10	Calculated Property
λgas	0.05	W/m×K	813.40	Calculated Property
λgas	0.05	W/m×K	906.70	Calculated Property
λgas	0.06	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.17; 0.12]	W/m×K	[160.30; 323.90]	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			1.19650e-01
Coefficient B			1.95750e+03
Coefficient C			-3.29110e+01
Coefficient D			1.54800e-01
Coefficient E			-2.74290e-04
Temperature range, min.			160.30
Temperature range, max.			323.90
λliquid	0.17	W/m×K	160.30	Calculated Property
λliquid	0.17	W/m×K	178.48	Calculated Property
λliquid	0.16	W/m×K	196.66	Calculated Property
λliquid	0.16	W/m×K	214.83	Calculated Property
λliquid	0.16	W/m×K	233.01	Calculated Property
λliquid	0.15	W/m×K	251.19	Calculated Property
λliquid	0.14	W/m×K	269.37	Calculated Property
λliquid	0.13	W/m×K	287.54	Calculated Property
λliquid	0.13	W/m×K	305.72	Calculated Property
λliquid	0.12	W/m×K	323.90	Calculated Property

Similar Compounds

Find more compounds similar to Acetyl chloride.

Sources

• Active Thermochemical Tables 1.112, gas-phase enthalpies of formation ChEDL chemicals 1.5.2, from Active Thermochemical Tables (ATcT), version 1.112, Argonne National Laboratory; Ruscic, B. et al. Active Thermochemical Tables: Thermochemistry for the 21st Century. J. Phys.: Conf. Ser. 2005, 16, 561.
• 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)
• 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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