Chemical Properties of Lauric acid, pentachlorophenyl ester (CAS 3772-94-9)

InChI

InChI=1S/C18H23Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12(24)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-11H2,1H3

InChI Key

MKNJWAXSYGAMGJ-UHFFFAOYSA-N

Formula

C18H23Cl5O2

SMILES

CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Molecular Weight¹

448.64

CAS

3772-94-9

Other Names

• pentachlorophenyl laurate

• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[426.19; 863.70]	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			1.13980e+02
Coefficient B			1.31662e+00
Coefficient C			-6.58800e-04
Coefficient D			9.19000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	426.19	J/mol×K	273.00	Calculated Property
Cp,gas	501.39	J/mol×K	353.78	Calculated Property
Cp,gas	569.26	J/mol×K	434.56	Calculated Property
Cp,gas	630.10	J/mol×K	515.33	Calculated Property
Cp,gas	684.20	J/mol×K	596.11	Calculated Property
Cp,gas	731.84	J/mol×K	676.89	Calculated Property
Cp,gas	773.32	J/mol×K	757.67	Calculated Property
Cp,gas	808.93	J/mol×K	838.44	Calculated Property
Cp,gas	838.96	J/mol×K	919.22	Calculated Property
Cp,gas	863.70	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003071; 0.0000734]	Pa×s	[573.57; 786.82]	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			-1.33688e+01
Coefficient B			3.02876e+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.			573.57
Temperature range, max.			786.82
η	0.0003071	Pa×s	573.57	Calculated Property
η	0.0002491	Pa×s	597.26	Calculated Property
η	0.0002053	Pa×s	620.96	Calculated Property
η	0.0001716	Pa×s	644.65	Calculated Property
η	0.0001453	Pa×s	668.35	Calculated Property
η	0.0001244	Pa×s	692.04	Calculated Property
η	0.0001076	Pa×s	715.74	Calculated Property
η	0.0000940	Pa×s	739.43	Calculated Property
η	0.0000827	Pa×s	763.12	Calculated Property
η	0.0000734	Pa×s	786.82	Calculated Property

Similar Compounds

Find more compounds similar to Lauric acid, pentachlorophenyl ester.

Sources

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

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