Chemical Properties of Isophthalic acid, (2-chlorocyclohexyl)methyl isobutyl ester

InChI

InChI=1S/C19H25ClO4/c1-13(2)11-23-18(21)14-7-5-8-15(10-14)19(22)24-12-16-6-3-4-9-17(16)20/h5,7-8,10,13,16-17H,3-4,6,9,11-12H2,1-2H3

InChI Key

QGDAVLARXSUQOA-UHFFFAOYSA-N

Formula

C19H25ClO4

SMILES

CC(C)COC(=O)c1cccc(C(=O)OCC2CCCCC2Cl)c1

Molecular Weight¹

352.85

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.77	kJ/mol	Joback Calculated Property
log10WS	-5.46		Relay (1.0) Calculated Property
logPoct/wat	4.454		Crippen Calculated Property
McVol	271.070	ml/mol	McGowan Calculated Property
Inp	[2715.00; 2715.00]
Inp	2715.00		NIST
Inp	2715.00		NIST
Tboil	679.38	K	Relay (1.0) Calculated Property
Tfus	337.56	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[845.28; 918.01]	J/mol×K	[870.23; 1097.35]
Cp,gas	845.28	J/mol×K	870.23	Joback Calculated Property
Cp,gas	861.27	J/mol×K	908.08	Joback Calculated Property
Cp,gas	875.68	J/mol×K	945.94	Joback Calculated Property
Cp,gas	888.54	J/mol×K	983.79	Joback Calculated Property
Cp,gas	899.86	J/mol×K	1021.64	Joback Calculated Property
Cp,gas	909.68	J/mol×K	1059.50	Joback Calculated Property
Cp,gas	918.01	J/mol×K	1097.35	Joback Calculated Property
η	[0.0000672; 0.0007488]	Pa×s	[505.21; 870.23]
η	0.0007488	Pa×s	505.21	Joback Calculated Property
η	0.0004037	Pa×s	566.05	Joback Calculated Property
η	0.0002454	Pa×s	626.88	Joback Calculated Property
η	0.0001629	Pa×s	687.72	Joback Calculated Property
η	0.0001156	Pa×s	748.56	Joback Calculated Property
η	0.0000863	Pa×s	809.39	Joback Calculated Property
η	0.0000672	Pa×s	870.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, (2-chlorocyclohexyl)methyl isobutyl 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.