Chemical Properties of Sebacic acid, 4-chloro-2-methylbenzyl 2-methylhex-3-yl ester

InChI

InChI=1S/C25H39ClO4/c1-5-12-23(19(2)3)30-25(28)14-11-9-7-6-8-10-13-24(27)29-18-21-15-16-22(26)17-20(21)4/h15-17,19,23H,5-14,18H2,1-4H3

InChI Key

GOOZTEHCOAISLS-UHFFFAOYSA-N

Formula

C25H39ClO4

SMILES

CCCC(OC(=O)CCCCCCCCC(=O)OCc1ccc(Cl)cc1C)C(C)C

Molecular Weight¹

439.03

• 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°	59.66	kJ/mol	Joback Calculated Property
logPoct/wat	7.180		Crippen Calculated Property
McVol	366.470	ml/mol	McGowan Calculated Property
Inp	[3006.00; 3006.00]
Inp	3006.00		NIST
Inp	3006.00		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	[529.12; 1210.06]	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			3.52010e+01
Coefficient B			2.08998e+00
Coefficient C			-1.07092e-03
Coefficient D			1.55800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	529.12	J/mol×K	273.00	Calculated Property
Cp,gas	647.45	J/mol×K	353.78	Calculated Property
Cp,gas	753.97	J/mol×K	434.56	Calculated Property
Cp,gas	849.16	J/mol×K	515.33	Calculated Property
Cp,gas	933.51	J/mol×K	596.11	Calculated Property
Cp,gas	1007.53	J/mol×K	676.89	Calculated Property
Cp,gas	1071.70	J/mol×K	757.67	Calculated Property
Cp,gas	1126.52	J/mol×K	838.44	Calculated Property
Cp,gas	1172.47	J/mol×K	919.22	Calculated Property
Cp,gas	1210.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004144; 0.0000268]	Pa×s	[507.55; 823.90]	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			-1.49244e+01
Coefficient B			3.62174e+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.			507.55
Temperature range, max.			823.90
η	0.0004144	Pa×s	507.55	Calculated Property
η	0.0002610	Pa×s	542.70	Calculated Property
η	0.0001739	Pa×s	577.85	Calculated Property
η	0.0001214	Pa×s	613.00	Calculated Property
η	0.0000881	Pa×s	648.15	Calculated Property
η	0.0000661	Pa×s	683.30	Calculated Property
η	0.0000510	Pa×s	718.45	Calculated Property
η	0.0000403	Pa×s	753.60	Calculated Property
η	0.0000326	Pa×s	788.75	Calculated Property
η	0.0000268	Pa×s	823.90	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 4-chloro-2-methylbenzyl 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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