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_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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• 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
ΔfH°gas	-404.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.07	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
IE	11.00	eV	Relay (1.0) Calculated Property
logPoct/wat	1.530		Crippen Calculated Property
McVol	97.290	ml/mol	McGowan Calculated Property
Inp	[867.00; 934.00]
Inp	875.00		NIST
Inp	897.00		NIST
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	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
Tfus	255.70 ± 0.40	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[158.15; 187.67]	J/mol×K	[435.52; 649.25]
Cp,gas	158.15	J/mol×K	435.52	Joback Calculated Property
Cp,gas	164.18	J/mol×K	471.14	Joback Calculated Property
Cp,gas	169.74	J/mol×K	506.76	Joback Calculated Property
Cp,gas	174.85	J/mol×K	542.38	Joback Calculated Property
Cp,gas	179.53	J/mol×K	578.01	Joback Calculated Property
Cp,gas	183.80	J/mol×K	613.63	Joback Calculated Property
Cp,gas	187.67	J/mol×K	649.25	Joback Calculated Property
η	[0.0003879; 0.0060210]	Pa×s	[258.08; 435.52]
η	0.0060210	Pa×s	258.08	Joback Calculated Property
η	0.0030139	Pa×s	287.65	Joback Calculated Property
η	0.0017165	Pa×s	317.23	Joback Calculated Property
η	0.0010760	Pa×s	346.80	Joback Calculated Property
η	0.0007259	Pa×s	376.37	Joback Calculated Property
η	0.0005186	Pa×s	405.95	Joback Calculated Property
η	0.0003879	Pa×s	435.52	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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