Chemical Properties of Trichloroacetic acid, hexyl ester (CAS 37587-86-3)

InChI

InChI=1S/C8H13Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3

InChI Key

UJGLOWVVUOBEJU-UHFFFAOYSA-N

Formula

C8H13Cl3O2

SMILES

CCCCCCOC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

247.55

CAS

37587-86-3

Other Names

• Hexyl trichloroacetate

• ω : Acentric Factor.
• 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).
• 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
ω	0.4963		Relay (1.0) Calculated Property
ΔfH°gas	-533.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.02	kJ/mol	Joback Calculated Property
ΔvapH°	61.70	kJ/mol	Relay (1.0) Calculated Property
IE	10.49	eV	Relay (1.0) Calculated Property
log10WS	-4.19		Relay (1.0) Calculated Property
logPoct/wat	3.480		Crippen Calculated Property
McVol	167.740	ml/mol	McGowan Calculated Property
Pc	2327.03	kPa	Joback Calculated Property
Inp	[1315.00; 1380.00]
Inp	Outlier 1315.00		NIST
Inp	1350.00		NIST
Inp	1358.00		NIST
Inp	1361.00		NIST
Inp	1367.00		NIST
Inp	1340.00		NIST
Inp	1359.00		NIST
Inp	1380.00		NIST
Inp	1339.70		NIST
Inp	1366.70		NIST
Inp	1372.00		NIST
Inp	1353.00		NIST
Inp	1353.00		NIST
Inp	Outlier 1315.00		NIST
Inp	1340.00		NIST
Inp	1372.00		NIST
I	[1726.00; 1766.00]
I	1726.00		NIST
I	1734.00		NIST
I	1766.00		NIST
I	1741.00		NIST
I	1726.00		NIST
Tboil	500.51	K	Relay (1.0) Calculated Property
Tc	698.15	K	Relay (1.0) Calculated Property
Tfus	235.29	K	Relay (1.0) Calculated Property
Vc	0.619	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[230.28; 466.44]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.52250e+01
Coefficient B			8.55220e-01
Coefficient C			-5.49800e-04
Coefficient D			1.25800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.28	J/mol×K	273.00	Calculated Property
Cp,gas	274.54	J/mol×K	353.78	Calculated Property
Cp,gas	313.37	J/mol×K	434.56	Calculated Property
Cp,gas	347.16	J/mol×K	515.33	Calculated Property
Cp,gas	376.31	J/mol×K	596.11	Calculated Property
Cp,gas	401.22	J/mol×K	676.89	Calculated Property
Cp,gas	422.30	J/mol×K	757.67	Calculated Property
Cp,gas	439.92	J/mol×K	838.44	Calculated Property
Cp,gas	454.51	J/mol×K	919.22	Calculated Property
Cp,gas	466.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0041554; 0.0002498]	Pa×s	[314.43; 524.38]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.25054e+01
Coefficient B			2.20794e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			314.43
Temperature range, max.			524.38
η	0.0041554	Pa×s	314.43	Calculated Property
η	0.0025585	Pa×s	337.76	Calculated Property
η	0.0016771	Pa×s	361.09	Calculated Property
η	0.0011572	Pa×s	384.41	Calculated Property
η	0.0008331	Pa×s	407.74	Calculated Property
η	0.0006215	Pa×s	431.07	Calculated Property
η	0.0004778	Pa×s	454.40	Calculated Property
η	0.0003769	Pa×s	477.73	Calculated Property
η	0.0003039	Pa×s	501.05	Calculated Property
η	0.0002498	Pa×s	524.38	Calculated Property

Similar Compounds

Find more compounds similar to Trichloroacetic acid, hexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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