Chemical Properties of Dichloroacetic acid, dodecyl ester (CAS 83005-01-0)

InChI

InChI=1S/C14H26Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-14(17)13(15)16/h13H,2-12H2,1H3

InChI Key

XOWWGPRKFWEEDR-UHFFFAOYSA-N

Formula

C14H26Cl2O2

SMILES

CCCCCCCCCCCCOC(=O)C(Cl)Cl

Molecular Weight¹

297.26

CAS

83005-01-0

Other Names

• Dodecyl dichloroacetate

• 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.
• 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	0.7879		Relay (1.0) Calculated Property
ΔfH°gas	-680.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.26	kJ/mol	Joback Calculated Property
ΔvapH°	84.94	kJ/mol	Relay (1.0) Calculated Property
IE	10.24	eV	Relay (1.0) Calculated Property
log10WS	-5.90		Relay (1.0) Calculated Property
logPoct/wat	5.254		Crippen Calculated Property
McVol	240.040	ml/mol	McGowan Calculated Property
Pc	1453.46	kPa	Joback Calculated Property
Inp	[1884.80; 1884.80]
Inp	1884.80		NIST
Inp	1884.80		NIST
Tboil	565.92	K	Relay (1.0) Calculated Property
Tc	768.57	K	Relay (1.0) Calculated Property
Tfus	284.06	K	Relay (1.0) Calculated Property
Vc	0.911	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	[345.31; 766.79]	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			3.96710e+01
Coefficient B			1.29852e+00
Coefficient C			-6.87200e-04
Coefficient D			1.15800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.31	J/mol×K	273.00	Calculated Property
Cp,gas	418.18	J/mol×K	353.78	Calculated Property
Cp,gas	483.68	J/mol×K	434.56	Calculated Property
Cp,gas	542.19	J/mol×K	515.33	Calculated Property
Cp,gas	594.07	J/mol×K	596.11	Calculated Property
Cp,gas	639.68	J/mol×K	676.89	Calculated Property
Cp,gas	679.39	J/mol×K	757.67	Calculated Property
Cp,gas	713.57	J/mol×K	838.44	Calculated Property
Cp,gas	742.58	J/mol×K	919.22	Calculated Property
Cp,gas	766.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034986; 0.0001676]	Pa×s	[334.71; 581.03]	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			-1.28224e+01
Coefficient B			2.39886e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			334.71
Temperature range, max.			581.03
η	0.0034986	Pa×s	334.71	Calculated Property
η	0.0020353	Pa×s	362.08	Calculated Property
η	0.0012777	Pa×s	389.45	Calculated Property
η	0.0008526	Pa×s	416.82	Calculated Property
η	0.0005981	Pa×s	444.18	Calculated Property
η	0.0004372	Pa×s	471.55	Calculated Property
η	0.0003307	Pa×s	498.92	Calculated Property
η	0.0002575	Pa×s	526.29	Calculated Property
η	0.0002056	Pa×s	553.66	Calculated Property
η	0.0001676	Pa×s	581.03	Calculated Property

Similar Compounds

Find more compounds similar to Dichloroacetic acid, dodecyl ester.

Sources

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

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