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

• 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).
• 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
PAff	722.30	kJ/mol	NIST
BasG	690.50	kJ/mol	NIST
ΔfG°	-166.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-226.16	kJ/mol	Joback Calculated Property
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
log10WS	-1.50		Crippen Calculated Property
logPoct/wat	1.556		Crippen Calculated Property
McVol	77.330	ml/mol	McGowan Calculated Property
Pc	4903.92	kPa	Joback Calculated Property
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	371.00	K	NIST
Tboil	370.90 ± 0.50	K	NIST
Tboil	369.55 ± 0.30	K	NIST
Tc	618.25	K	Joback Calculated Property
Tfus	246.48	K	Joback Calculated Property
Vc	0.300	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[110.05; 128.09]	J/mol×K	[402.88; 618.25]
Cp,gas	110.05	J/mol×K	402.88	Joback Calculated Property
Cp,gas	114.03	J/mol×K	438.78	Joback Calculated Property
Cp,gas	117.58	J/mol×K	474.67	Joback Calculated Property
Cp,gas	120.73	J/mol×K	510.57	Joback Calculated Property
Cp,gas	123.51	J/mol×K	546.46	Joback Calculated Property
Cp,gas	125.96	J/mol×K	582.36	Joback Calculated Property
Cp,gas	128.09	J/mol×K	618.25	Joback Calculated Property
Cp,liquid	151.50	J/mol×K	298.00	NIST
η	[0.0005710; 0.0055677]	Pa×s	[246.48; 402.88]
η	0.0055677	Pa×s	246.48	Joback Calculated Property
η	0.0031770	Pa×s	272.55	Joback Calculated Property
η	0.0019994	Pa×s	298.61	Joback Calculated Property
η	0.0013554	Pa×s	324.68	Joback Calculated Property
η	0.0009735	Pa×s	350.75	Joback Calculated Property
η	0.0007320	Pa×s	376.81	Joback Calculated Property
η	0.0005710	Pa×s	402.88	Joback Calculated Property
ΔvapH	36.60	kJ/mol	303.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[268.67; 395.61]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
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	[9.51e-03; 4380.05]	kPa	[216.00; 565.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.45517e+01
Coefficient B			-7.35150e+03
Coefficient C			-1.03261e+01
Coefficient D			7.13919e-06
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

Similar Compounds

Find more compounds similar to Chloral.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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