Chemical Properties of Acetic acid, trichloro-, methyl ester (CAS 598-99-2)

InChI

InChI=1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3

InChI Key

VHFUHRXYRYWELT-UHFFFAOYSA-N

Formula

C3H3Cl3O2

SMILES

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

Molecular Weight¹

177.41

CAS

598-99-2

Other Names

• Methyl trichloroacetate
• UN 2533

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• I_np : Non-polar retention indices.
• I : 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
ΔcH°liquid	[-1218.00; -1211.00]	kJ/mol
ΔcH°liquid	-1218.00 ± 8.00	kJ/mol	NIST
ΔcH°liquid	-1211.00	kJ/mol	NIST
ΔfG°	-292.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-406.02	kJ/mol	Joback Calculated Property
ΔfusH°	11.49	kJ/mol	Joback Calculated Property
ΔvapH°	[48.30; 48.33]	kJ/mol
ΔvapH°	48.33 ± 0.12	kJ/mol	NIST
ΔvapH°	48.30 ± 0.10	kJ/mol	NIST
log10WS	-1.50		Crippen Calculated Property
logPoct/wat	1.530		Crippen Calculated Property
McVol	97.290	ml/mol	McGowan Calculated Property
Pc	4151.61	kPa	Joback Calculated Property
Inp	[867.00; 934.00]
Inp	875.00		NIST
Inp	867.00		NIST
Inp	876.00		NIST
Inp	884.00		NIST
Inp	912.00		NIST
Inp	897.00		NIST
Inp	896.00		NIST
Inp	895.50		NIST
Inp	Outlier 934.00		NIST
Inp	896.00		NIST
Inp	902.00		NIST
Inp	875.00		NIST
Inp	897.00		NIST
Inp	896.00		NIST
I	[1378.00; 1392.00]
I	1387.00		NIST
I	1378.00		NIST
I	1387.00		NIST
I	1392.00		NIST
I	1387.00		NIST
Tboil	[425.70; 427.00]	K
Tboil	425.70	K	NIST
Tboil	427.00	K	NIST
Tboil	427.00 ± 3.00	K	NIST
Tboil	427.00 ± 0.20	K	NIST
Tc	670.81	K	Joback Calculated Property
Tfus	255.70 ± 0.40	K	NIST
Vc	0.363	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[158.77; 186.63]	J/mol×K	[453.39; 670.81]
Cp,gas	158.77	J/mol×K	453.39	Joback Calculated Property
Cp,gas	164.37	J/mol×K	489.63	Joback Calculated Property
Cp,gas	169.57	J/mol×K	525.86	Joback Calculated Property
Cp,gas	174.38	J/mol×K	562.10	Joback Calculated Property
Cp,gas	178.81	J/mol×K	598.34	Joback Calculated Property
Cp,gas	182.89	J/mol×K	634.58	Joback Calculated Property
Cp,gas	186.63	J/mol×K	670.81	Joback Calculated Property
η	[0.0003979; 0.0035022]	Pa×s	[287.91; 453.39]
η	0.0035022	Pa×s	287.91	Joback Calculated Property
η	0.0020802	Pa×s	315.49	Joback Calculated Property
η	0.0013435	Pa×s	343.07	Joback Calculated Property
η	0.0009260	Pa×s	370.65	Joback Calculated Property
η	0.0006720	Pa×s	398.23	Joback Calculated Property
η	0.0005084	Pa×s	425.81	Joback Calculated Property
η	0.0003979	Pa×s	453.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, trichloro-, methyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.