Chemical Properties of Sebacic acid, 2-methoxy-4-chlorobenzyl 2-methylhex-3-yl ester

InChI

InChI=1S/C25H39ClO5/c1-5-12-22(19(2)3)31-25(28)14-11-9-7-6-8-10-13-24(27)30-18-20-15-16-21(26)17-23(20)29-4/h15-17,19,22H,5-14,18H2,1-4H3

InChI Key

CLKSXZLKXSKQEF-UHFFFAOYSA-N

Formula

C25H39ClO5

SMILES

CCCC(OC(=O)CCCCCCCCC(=O)OCc1ccc(Cl)cc1OC)C(C)C

Molecular Weight¹

455.03

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	60.85	kJ/mol	Joback Calculated Property
logPoct/wat	6.880		Crippen Calculated Property
McVol	372.340	ml/mol	McGowan Calculated Property
Inp	[2920.00; 2920.00]
Inp	2920.00		NIST
Inp	2920.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[544.53; 1228.56]	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			6.07010e+01
Coefficient B			2.02678e+00
Coefficient C			-9.59920e-04
Coefficient D			1.01000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	544.53	J/mol×K	273.00	Calculated Property
Cp,gas	662.06	J/mol×K	353.78	Calculated Property
Cp,gas	768.47	J/mol×K	434.56	Calculated Property
Cp,gas	864.07	J/mol×K	515.33	Calculated Property
Cp,gas	949.18	J/mol×K	596.11	Calculated Property
Cp,gas	1024.11	J/mol×K	676.89	Calculated Property
Cp,gas	1089.20	J/mol×K	757.67	Calculated Property
Cp,gas	1144.76	J/mol×K	838.44	Calculated Property
Cp,gas	1191.11	J/mol×K	919.22	Calculated Property
Cp,gas	1228.56	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002725; 0.0000197]	Pa×s	[529.78; 843.02]	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			-1.52746e+01
Coefficient B			3.74383e+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.			529.78
Temperature range, max.			843.02
η	0.0002725	Pa×s	529.78	Calculated Property
η	0.0001763	Pa×s	564.58	Calculated Property
η	0.0001199	Pa×s	599.39	Calculated Property
η	0.0000851	Pa×s	634.19	Calculated Property
η	0.0000626	Pa×s	669.00	Calculated Property
η	0.0000475	Pa×s	703.80	Calculated Property
η	0.0000370	Pa×s	738.60	Calculated Property
η	0.0000294	Pa×s	773.41	Calculated Property
η	0.0000239	Pa×s	808.21	Calculated Property
η	0.0000197	Pa×s	843.02	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 2-methoxy-4-chlorobenzyl 2-methylhex-3-yl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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