Chemical Properties of Trichloroacetic acid, propyl ester (CAS 13313-91-2)

InChI

InChI=1S/C5H7Cl3O2/c1-2-3-10-4(9)5(6,7)8/h2-3H2,1H3

InChI Key

QWWBZHDIGCDTLY-UHFFFAOYSA-N

Formula

C5H7Cl3O2

SMILES

CCCOC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

205.47

CAS

13313-91-2

Other Names

• Acetic acid, trichloro-, propyl ester
• Propyl trichloroacetate
• n-Propyl trichloroacetate

• 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_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).
• 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	[-2523.00; -2516.00]	kJ/mol
ΔcH°liquid	-2523.00 ± 8.40	kJ/mol	NIST
ΔcH°liquid	-2516.00	kJ/mol	NIST
ΔfG°	-275.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-460.20 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-513.40 ± 8.40	kJ/mol	NIST
ΔfusH°	16.67	kJ/mol	Joback Calculated Property
ΔvapH°	53.10 ± 4.20	kJ/mol	NIST
log10WS	-2.34		Crippen Calculated Property
logPoct/wat	2.310		Crippen Calculated Property
McVol	125.470	ml/mol	McGowan Calculated Property
Pc	3287.81	kPa	Joback Calculated Property
Inp	[1026.00; 1086.00]
Inp	1034.00		NIST
Inp	1026.00		NIST
Inp	1057.00		NIST
Inp	1066.00		NIST
Inp	1044.00		NIST
Inp	1064.00		NIST
Inp	1063.00		NIST
Inp	1074.00		NIST
Inp	1051.20		NIST
Inp	1086.00		NIST
Inp	1046.00		NIST
Inp	1046.00		NIST
Inp	1034.00		NIST
Inp	1064.00		NIST
I	[1459.00; 1512.00]
I	1466.00		NIST
I	1459.00		NIST
I	1471.00		NIST
I	1463.00		NIST
I	1512.00		NIST
Tboil	499.15	K	Joback Calculated Property
Tc	710.20	K	Joback Calculated Property
Tfus	310.45	K	Joback Calculated Property
Vc	0.475	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[234.65; 277.09]	J/mol×K	[499.15; 710.20]
Cp,gas	234.65	J/mol×K	499.15	Joback Calculated Property
Cp,gas	243.00	J/mol×K	534.32	Joback Calculated Property
Cp,gas	250.81	J/mol×K	569.50	Joback Calculated Property
Cp,gas	258.10	J/mol×K	604.67	Joback Calculated Property
Cp,gas	264.90	J/mol×K	639.85	Joback Calculated Property
Cp,gas	271.22	J/mol×K	675.02	Joback Calculated Property
Cp,gas	277.09	J/mol×K	710.20	Joback Calculated Property
η	[0.0003190; 0.0032418]	Pa×s	[310.45; 499.15]
η	0.0032418	Pa×s	310.45	Joback Calculated Property
η	0.0018441	Pa×s	341.90	Joback Calculated Property
η	0.0011536	Pa×s	373.35	Joback Calculated Property
η	0.0007762	Pa×s	404.80	Joback Calculated Property
η	0.0005530	Pa×s	436.25	Joback Calculated Property
η	0.0004123	Pa×s	467.70	Joback Calculated Property
η	0.0003190	Pa×s	499.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Trichloroacetic acid, propyl ester.

Sources

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

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