Chemical Properties of Chloral (CAS 75-87-6)

InChI

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

InChI Key

HFFLGKNGCAIQMO-UHFFFAOYSA-N

Formula

C2HCl3O

SMILES

O=CC(Cl)(Cl)Cl

Molecular Weight¹

147.39

CAS

75-87-6

Other Names

• 2,2,2-Trichloroacetaldehyde
• 2,2,2-Trichloroethanal
• Acetaldehyde, 2,2,2-trichloro-
• Acetaldehyde, trichloro-
• Anhydrous chloral
• CCl3CHO
• CHLOAL
• Cloralio
• Grasex
• Rcra waste number U034
• Trichloracetaldehyde
• Trichloroacetaldehyde
• Trichloroethanal

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3323		ChemSep v8.3 pure component data Compiled value
PAff	722.30	kJ/mol	NIST
BasG	690.50	kJ/mol	NIST
μ	1.96	debye	ChemSep v8.3 pure component data Compiled value
ΔfG°	-148.00	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	-197.00	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°liquid	-218.10	kJ/mol	NIST
ΔfusH°	8.40	kJ/mol	Joback Calculated Property
ΔvapH°	41.00	kJ/mol	NIST
IE	[10.88; 10.90]	eV
IE	10.90	eV	NIST
IE	10.88	eV	NIST
logPoct/wat	1.556		Crippen Calculated Property
McVol	77.330	ml/mol	McGowan Calculated Property
Pc	4410.00	kPa	ChemSep v8.3 pure component data Compiled value
Ptriple	0.01	kPa	ChemSep v8.3 pure component data Compiled value
Inp	[695.00; 715.00]
Inp	715.00		NIST
Inp	695.00		NIST
Inp	695.00		NIST
Inp	715.00		NIST
Tboil	[369.55; 371.00]	K
Tboil	370.85	K	ChemSep v8.3 pure component data Compiled value
Tboil	371.00	K	NIST
Tboil	370.90 ± 0.50	K	NIST
Tboil	369.55 ± 0.30	K	NIST
Tc	565.00	K	ChemSep v8.3 pure component data Compiled value
Tfus	[215.65; 216.00]	K
Tfus	215.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	216.00	K	ChemSep v8.3 pure component data Compiled value
Ttriple	216.00	K	ChemSep v8.3 pure component data Compiled value
UQi	3.13		ChemSep v8.3 pure component data Compiled value
URi	3.64		ChemSep v8.3 pure component data Compiled value
Vc	0.288	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.2700000		ChemSep v8.3 pure component data Compiled value
Zra	0.26		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
Cp,liquid	151.50	J/mol×K	298.00	NIST
ΔvapH	36.60	kJ/mol	303.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[87.22; 143.31]	J/mol×K	[216.00; 1200.00]	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			7.55340e+01
Coefficient B			-4.97170e+02
Coefficient C			4.80324e+00
Coefficient D			-2.13060e-04
Coefficient E			5.75670e-08
Temperature range, min.			216.00
Temperature range, max.			1200.00
Cp,gas	87.22	J/mol×K	216.00	Calculated Property
Cp,gas	100.36	J/mol×K	325.33	Calculated Property
Cp,gas	111.33	J/mol×K	434.67	Calculated Property
Cp,gas	119.81	J/mol×K	544.00	Calculated Property
Cp,gas	126.32	J/mol×K	653.33	Calculated Property
Cp,gas	131.37	J/mol×K	762.67	Calculated Property
Cp,gas	135.34	J/mol×K	872.00	Calculated Property
Cp,gas	138.52	J/mol×K	981.33	Calculated Property
Cp,gas	141.13	J/mol×K	1090.67	Calculated Property
Cp,gas	143.31	J/mol×K	1200.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[155.47; 171.37]	J/mol×K	[282.50; 422.50]	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			1.41170e+02
Coefficient B			-5.95600e+00
Coefficient C			-3.52755e-01
Coefficient D			1.43830e-02
Coefficient E			-1.28960e-05
Temperature range, min.			282.50
Temperature range, max.			422.50
Cp,liquid	155.47	J/mol×K	282.50	Calculated Property
Cp,liquid	157.11	J/mol×K	298.06	Calculated Property
Cp,liquid	158.82	J/mol×K	313.61	Calculated Property
Cp,liquid	160.59	J/mol×K	329.17	Calculated Property
Cp,liquid	162.40	J/mol×K	344.72	Calculated Property
Cp,liquid	164.24	J/mol×K	360.28	Calculated Property
Cp,liquid	166.08	J/mol×K	375.83	Calculated Property
Cp,liquid	167.90	J/mol×K	391.39	Calculated Property
Cp,liquid	169.67	J/mol×K	406.94	Calculated Property
Cp,liquid	171.37	J/mol×K	422.50	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0044541; 0.0002276]	Pa×s	[225.00; 465.00]	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			-1.54520e+01
Coefficient B			1.50040e+03
Coefficient C			6.21190e-01
Coefficient D			1.02670e-07
Coefficient E			2.00000e+00
Temperature range, min.			225.00
Temperature range, max.			465.00
η	0.0044541	Pa×s	225.00	Calculated Property
η	0.0023587	Pa×s	251.67	Calculated Property
η	0.0014204	Pa×s	278.33	Calculated Property
η	0.0009399	Pa×s	305.00	Calculated Property
η	0.0006679	Pa×s	331.67	Calculated Property
η	0.0005014	Pa×s	358.33	Calculated Property
η	0.0003931	Pa×s	385.00	Calculated Property
η	0.0003190	Pa×s	411.67	Calculated Property
η	0.0002664	Pa×s	438.33	Calculated Property
η	0.0002276	Pa×s	465.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[42.54; 0.00]	kJ/mol	[216.00; 565.00]	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			6.26110e+01
Coefficient B			1.77650e+00
Coefficient C			-3.98100e+00
Coefficient D			4.44200e+00
Coefficient E			-1.81380e+00
Critical temperature, Tc (K)			5.65000e+02
Temperature range, min.			216.00
Temperature range, max.			565.00
ΔvapH	42.54	kJ/mol	216.00	Calculated Property
ΔvapH	40.70	kJ/mol	254.78	Calculated Property
ΔvapH	38.80	kJ/mol	293.56	Calculated Property
ΔvapH	36.68	kJ/mol	332.33	Calculated Property
ΔvapH	34.25	kJ/mol	371.11	Calculated Property
ΔvapH	31.41	kJ/mol	409.89	Calculated Property
ΔvapH	28.05	kJ/mol	448.67	Calculated Property
ΔvapH	23.97	kJ/mol	487.44	Calculated Property
ΔvapH	18.43	kJ/mol	526.22	Calculated Property
ΔvapH	0.00	kJ/mol	565.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[268.67; 395.61]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53081e+01
Coefficient B			-3.79402e+03
Coefficient C			-1.60800e+01
Temperature range, min.			268.67
Temperature range, max.			395.61
Pvap	1.33	kPa	268.67	Calculated Property
Pvap	2.95	kPa	282.77	Calculated Property
Pvap	6.03	kPa	296.88	Calculated Property
Pvap	11.51	kPa	310.98	Calculated Property
Pvap	20.70	kPa	325.09	Calculated Property
Pvap	35.37	kPa	339.19	Calculated Property
Pvap	57.81	kPa	353.30	Calculated Property
Pvap	90.81	kPa	367.40	Calculated Property
Pvap	137.78	kPa	381.51	Calculated Property
Pvap	202.65	kPa	395.61	Calculated Property
Pvap	[0.01; 4558.25]	kPa	[216.00; 565.00]	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			9.72660e+01
Coefficient B			-7.64901e+03
Coefficient C			-1.24219e+01
Coefficient D			1.06892e-05
Coefficient E			2.00000e+00
Temperature range, min.			216.00
Temperature range, max.			565.00
Pvap	0.01	kPa	216.00	Calculated Property
Pvap	0.41	kPa	254.78	Calculated Property
Pvap	4.70	kPa	293.56	Calculated Property
Pvap	27.31	kPa	332.33	Calculated Property
Pvap	102.80	kPa	371.11	Calculated Property
Pvap	290.58	kPa	409.89	Calculated Property
Pvap	677.06	kPa	448.67	Calculated Property
Pvap	1383.41	kPa	487.44	Calculated Property
Pvap	2586.27	kPa	526.22	Calculated Property
Pvap	4558.25	kPa	565.00	Calculated Property
Pvap	[9.51e-03; 4380.05]	kPa	[216.00; 565.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.45517e+01
Coefficient B			-7.35150e+03
Coefficient C			-1.03261e+01
Coefficient D			7.13919e-06
Coefficient E			0.00000e+00
Temperature range, min.			216.00
Temperature range, max.			565.00
Pvap	9.51e-03	kPa	216.00	Calculated Property
Pvap	0.35	kPa	254.78	Calculated Property
Pvap	4.27	kPa	293.56	Calculated Property
Pvap	26.18	kPa	332.33	Calculated Property
Pvap	102.66	kPa	371.11	Calculated Property
Pvap	297.51	kPa	409.89	Calculated Property
Pvap	699.14	kPa	448.67	Calculated Property
Pvap	1417.31	kPa	487.44	Calculated Property
Pvap	2586.59	kPa	526.22	Calculated Property
Pvap	4380.05	kPa	565.00	Calculated Property
Pvap	[0.13; 100.74]	kPa	[235.40; 370.80]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.45720e+01
Coefficient B			-3.37661e+03
Coefficient C			-3.17650e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			235.40
Temperature range, max.			370.80
Pvap	0.13	kPa	235.40	Calculated Property
Pvap	0.42	kPa	250.44	Calculated Property
Pvap	1.13	kPa	265.49	Calculated Property
Pvap	2.71	kPa	280.53	Calculated Property
Pvap	5.89	kPa	295.58	Calculated Property
Pvap	11.74	kPa	310.62	Calculated Property
Pvap	21.83	kPa	325.67	Calculated Property
Pvap	38.19	kPa	340.71	Calculated Property
Pvap	63.44	kPa	355.76	Calculated Property
Pvap	100.74	kPa	370.80	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[1630.76; 512.10]	kg/m3	[216.00; 565.00]	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			1.36115e+02
Coefficient B			2.65800e-01
Coefficient C			5.65000e+02
Coefficient D			2.79150e-01
Temperature range, min.			216.00
Temperature range, max.			565.00
ρl	1630.76	kg/m3	216.00	Calculated Property
ρl	1570.79	kg/m3	254.78	Calculated Property
ρl	1507.68	kg/m3	293.56	Calculated Property
ρl	1440.64	kg/m3	332.33	Calculated Property
ρl	1368.57	kg/m3	371.11	Calculated Property
ρl	1289.69	kg/m3	409.89	Calculated Property
ρl	1200.97	kg/m3	448.67	Calculated Property
ρl	1096.27	kg/m3	487.44	Calculated Property
ρl	958.88	kg/m3	526.22	Calculated Property
ρl	512.10	kg/m3	565.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 0.02]	N/m	[215.65; 370.95]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			6.03561e-02
Coefficient B			-1.19700e-04
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			215.65
Temperature range, max.			370.95
γ	0.03	N/m	215.65	Calculated Property
γ	0.03	N/m	232.91	Calculated Property
γ	0.03	N/m	250.16	Calculated Property
γ	0.03	N/m	267.42	Calculated Property
γ	0.03	N/m	284.67	Calculated Property
γ	0.02	N/m	301.93	Calculated Property
γ	0.02	N/m	319.18	Calculated Property
γ	0.02	N/m	336.44	Calculated Property
γ	0.02	N/m	353.69	Calculated Property
γ	0.02	N/m	370.95	Calculated Property
γ	[0.04; 2.30e-05]	N/m	[216.00; 562.56]	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			-1.08040e-02
Coefficient B			1.15620e+02
Coefficient C			-3.80600e+00
Coefficient D			3.37870e-03
Coefficient E			-8.92960e-06
Comment			Range stopped where the equation turns negative; ChemSep gives it to 565 K.
Temperature range, min.			216.00
Temperature range, max.			562.56
γ	0.04	N/m	216.00	Calculated Property
γ	0.04	N/m	254.51	Calculated Property
γ	0.03	N/m	293.01	Calculated Property
γ	0.03	N/m	331.52	Calculated Property
γ	0.02	N/m	370.03	Calculated Property
γ	0.02	N/m	408.53	Calculated Property
γ	0.01	N/m	447.04	Calculated Property
γ	0.01	N/m	485.54	Calculated Property
γ	0.00	N/m	524.05	Calculated Property
γ	2.30e-05	N/m	562.56	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.01; 0.04]	W/m×K	[216.00; 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			3.73960e-04
Coefficient B			7.34940e-01
Coefficient C			5.40310e+02
Coefficient D			2.89660e+03
Temperature range, min.			216.00
Temperature range, max.			1000.00
λgas	0.01	W/m×K	216.00	Calculated Property
λgas	0.01	W/m×K	303.11	Calculated Property
λgas	0.01	W/m×K	390.22	Calculated Property
λgas	0.02	W/m×K	477.33	Calculated Property
λgas	0.02	W/m×K	564.44	Calculated Property
λgas	0.02	W/m×K	651.56	Calculated Property
λgas	0.03	W/m×K	738.67	Calculated Property
λgas	0.03	W/m×K	825.78	Calculated Property
λgas	0.04	W/m×K	912.89	Calculated Property
λgas	0.04	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.14; 0.10]	W/m×K	[216.00; 370.85]	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			-5.81470e-03
Coefficient B			-4.91030e+01
Coefficient C			-1.14310e+00
Coefficient D			-2.48480e-03
Coefficient E			-2.74560e-08
Temperature range, min.			216.00
Temperature range, max.			370.85
λliquid	0.14	W/m×K	216.00	Calculated Property
λliquid	0.14	W/m×K	233.21	Calculated Property
λliquid	0.13	W/m×K	250.41	Calculated Property
λliquid	0.13	W/m×K	267.62	Calculated Property
λliquid	0.13	W/m×K	284.82	Calculated Property
λliquid	0.12	W/m×K	302.03	Calculated Property
λliquid	0.12	W/m×K	319.23	Calculated Property
λliquid	0.11	W/m×K	336.44	Calculated Property
λliquid	0.11	W/m×K	353.64	Calculated Property
λliquid	0.10	W/m×K	370.85	Calculated Property

Similar Compounds

Find more compounds similar to Chloral.

Sources

• KDB Vapor Pressure Data
• 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).
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• 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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