Chemical Properties of Acetic acid, trichloro-, heptyl ester (CAS 65611-31-6)

InChI

InChI=1S/C9H15Cl3O2/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h2-7H2,1H3

InChI Key

RESXQXYZQVQEDT-UHFFFAOYSA-N

Formula

C9H15Cl3O2

SMILES

CCCCCCCOC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

261.57

CAS

65611-31-6

Other Names

• Trichloroacetic acid, heptyl ester
• Heptyl 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	0.5426		Relay (1.0) Calculated Property
ΔfH°gas	-556.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.61	kJ/mol	Joback Calculated Property
ΔvapH°	65.20	kJ/mol	Relay (1.0) Calculated Property
IE	10.38	eV	Relay (1.0) Calculated Property
log10WS	-4.69		Relay (1.0) Calculated Property
logPoct/wat	3.870		Crippen Calculated Property
McVol	181.830	ml/mol	McGowan Calculated Property
Pc	2125.60	kPa	Joback Calculated Property
Inp	[1437.00; 1480.00]
Inp	1453.00		NIST
Inp	1455.00		NIST
Inp	1459.00		NIST
Inp	1463.00		NIST
Inp	Outlier 1437.00		NIST
Inp	1478.00		NIST
Inp	1480.00		NIST
Inp	1465.10		NIST
Inp	1471.00		NIST
Inp	1455.00		NIST
I	[1826.00; 1850.00]
I	1826.00		NIST
I	1831.00		NIST
I	1850.00		NIST
I	1844.00		NIST
I	1826.00		NIST
Tboil	516.15	K	Relay (1.0) Calculated Property
Tc	712.50	K	Relay (1.0) Calculated Property
Tfus	242.75	K	Relay (1.0) Calculated Property
Vc	0.674	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[406.24; 470.43]	J/mol×K	[572.80; 769.27]
Cp,gas	406.24	J/mol×K	572.80	Joback Calculated Property
Cp,gas	418.74	J/mol×K	605.54	Joback Calculated Property
Cp,gas	430.48	J/mol×K	638.29	Joback Calculated Property
Cp,gas	441.49	J/mol×K	671.03	Joback Calculated Property
Cp,gas	451.80	J/mol×K	703.78	Joback Calculated Property
Cp,gas	461.43	J/mol×K	736.52	Joback Calculated Property
Cp,gas	470.43	J/mol×K	769.27	Joback Calculated Property
η	[0.0001786; 0.0037684]	Pa×s	[325.70; 572.80]
η	0.0037684	Pa×s	325.70	Joback Calculated Property
η	0.0017044	Pa×s	366.88	Joback Calculated Property
η	0.0009048	Pa×s	408.07	Joback Calculated Property
η	0.0005395	Pa×s	449.25	Joback Calculated Property
η	0.0003508	Pa×s	490.43	Joback Calculated Property
η	0.0002439	Pa×s	531.62	Joback Calculated Property
η	0.0001786	Pa×s	572.80	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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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