Chemical Properties of Monomethyl 2,3,5,6-tetrachloroterephthalate (CAS 887-54-7)

InChI

InChI=1S/C9H4Cl4O4/c1-17-9(16)3-6(12)4(10)2(8(14)15)5(11)7(3)13/h1H3,(H,14,15)

InChI Key

SXINVWXSZUQKSW-UHFFFAOYSA-N

Formula

C9H4Cl4O4

SMILES

COC(=O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl

Molecular Weight¹

317.94

CAS

887-54-7

Other Names

• 1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrachloro-, monomethyl ester
• Terephthalic acid, tetrachloro-, monomethyl ester
• Dacthal monoacid
• Methyl 2,3,5,6-tetrachloroterephthalate
• Monomethyl tetrachloroterephthalate
• Tetrachloroterephthalic acid methyl ester
• Tetrachloroterephthalic acid, monomethyl ester
• 2,3,5,6-Tetrachloro-4-(methoxycarbonyl)benzoic acid
• Chlorthal monomethyl
• 1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrachloro-, 4-methyl ester
• Methyl tetrachloroterephthalic acid ester

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-671.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.46	kJ/mol	Joback Calculated Property
ΔvapH°	107.63	kJ/mol	Relay (1.0) Calculated Property
IE	9.71	eV	Relay (1.0) Calculated Property
log10WS	-4.72		Relay (1.0) Calculated Property
logPoct/wat	3.785		Crippen Calculated Property
McVol	177.750	ml/mol	McGowan Calculated Property
Tfus	[444.86; 450.50]	K
Tfus	444.86 ± 0.20	K	NIST
Tfus	450.50 ± 0.20	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[380.27; 405.13]	J/mol×K	[810.55; 1050.93]
Cp,gas	380.27	J/mol×K	810.55	Joback Calculated Property
Cp,gas	386.10	J/mol×K	850.61	Joback Calculated Property
Cp,gas	391.26	J/mol×K	890.68	Joback Calculated Property
Cp,gas	395.74	J/mol×K	930.74	Joback Calculated Property
Cp,gas	399.54	J/mol×K	970.81	Joback Calculated Property
Cp,gas	402.67	J/mol×K	1010.87	Joback Calculated Property
Cp,gas	405.13	J/mol×K	1050.93	Joback Calculated Property
η	[0.0001164; 0.0003793]	Pa×s	[602.82; 810.55]
η	0.0003793	Pa×s	602.82	Joback Calculated Property
η	0.0002953	Pa×s	637.44	Joback Calculated Property
η	0.0002359	Pa×s	672.06	Joback Calculated Property
η	0.0001926	Pa×s	706.68	Joback Calculated Property
η	0.0001603	Pa×s	741.31	Joback Calculated Property
η	0.0001356	Pa×s	775.93	Joback Calculated Property
η	0.0001164	Pa×s	810.55	Joback Calculated Property
ΔfusH	16.89	kJ/mol	444.30	NIST

Similar Compounds

Find more compounds similar to Monomethyl 2,3,5,6-tetrachloroterephthalate.

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.
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