Chemical Properties of Chloroacetic acid, dodecyl ester (CAS 6316-04-7)

InChI

InChI=1S/C14H27ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16)13-15/h2-13H2,1H3

InChI Key

JPPYCWJDINILKY-UHFFFAOYSA-N

Formula

C14H27ClO2

SMILES

CCCCCCCCCCCCOC(=O)CCl

Molecular Weight¹

262.82

CAS

6316-04-7

Other Names

• Dodecyl chloroacetate
• Acetic acid, 2-chloro-, dodecyl ester
• Acetic acid, chloro, dodecyl ester

• 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	0.7985		Relay (1.0) Calculated Property
ΔfH°gas	-681.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.58	kJ/mol	Joback Calculated Property
ΔvapH°	79.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.86	eV	Relay (1.0) Calculated Property
log10WS	-5.50		Relay (1.0) Calculated Property
logPoct/wat	4.689		Crippen Calculated Property
McVol	227.800	ml/mol	McGowan Calculated Property
Pc	1486.14	kPa	Joback Calculated Property
Inp	[1807.20; 1807.20]
Inp	1807.20		NIST
Inp	1807.20		NIST
Tboil	567.74	K	Relay (1.0) Calculated Property
Tc	757.98	K	Relay (1.0) Calculated Property
Tfus	288.32	K	Relay (1.0) Calculated Property
Vc	0.875	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	[332.22; 757.98]	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			2.84620e+01
Coefficient B			1.28582e+00
Coefficient C			-6.63600e-04
Coefficient D			1.07300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	332.22	J/mol×K	273.00	Calculated Property
Cp,gas	405.05	J/mol×K	353.78	Calculated Property
Cp,gas	470.71	J/mol×K	434.56	Calculated Property
Cp,gas	529.54	J/mol×K	515.33	Calculated Property
Cp,gas	581.87	J/mol×K	596.11	Calculated Property
Cp,gas	628.05	J/mol×K	676.89	Calculated Property
Cp,gas	668.41	J/mol×K	757.67	Calculated Property
Cp,gas	703.29	J/mol×K	838.44	Calculated Property
Cp,gas	733.04	J/mol×K	919.22	Calculated Property
Cp,gas	757.98	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034473; 0.0001961]	Pa×s	[319.79; 550.10]	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			-1.25175e+01
Coefficient B			2.18972e+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.			319.79
Temperature range, max.			550.10
η	0.0034473	Pa×s	319.79	Calculated Property
η	0.0020756	Pa×s	345.38	Calculated Property
η	0.0013404	Pa×s	370.97	Calculated Property
η	0.0009158	Pa×s	396.56	Calculated Property
η	0.0006553	Pa×s	422.15	Calculated Property
η	0.0004872	Pa×s	447.74	Calculated Property
η	0.0003740	Pa×s	473.33	Calculated Property
η	0.0002950	Pa×s	498.92	Calculated Property
η	0.0002381	Pa×s	524.51	Calculated Property
η	0.0001961	Pa×s	550.10	Calculated Property

Similar Compounds

Find more compounds similar to Chloroacetic acid, dodecyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.