Chemical Properties of Isophthalic acid, 3,4-dimethylcyclohexyl pentyl ester

InChI

InChI=1S/C21H30O4/c1-4-5-6-12-24-20(22)17-8-7-9-18(14-17)21(23)25-19-11-10-15(2)16(3)13-19/h7-9,14-16,19H,4-6,10-13H2,1-3H3

InChI Key

FIUZJZHTCWQPHA-UHFFFAOYSA-N

Formula

C21H30O4

SMILES

CCCCCOC(=O)c1cccc(C(=O)OC2CCC(C)C(C)C2)c1

Molecular Weight¹

346.46

• ω : Acentric Factor.
• 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).
• 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	0.8671		Relay (1.0) Calculated Property
ΔfusH°	46.51	kJ/mol	Joback Calculated Property
log10WS	-5.70		Relay (1.0) Calculated Property
logPoct/wat	5.015		Crippen Calculated Property
McVol	287.010	ml/mol	McGowan Calculated Property
Pc	1304.23	kPa	Joback Calculated Property
Inp	[2681.00; 2681.00]
Inp	2681.00		NIST
Inp	2681.00		NIST
Tboil	653.46	K	Relay (1.0) Calculated Property
Tc	880.51	K	Relay (1.0) Calculated Property
Tfus	288.89	K	Relay (1.0) Calculated Property
Vc	1.051	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, 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	[926.13; 1011.07]	J/mol×K	[838.39; 1051.81]
Cp,gas	926.13	J/mol×K	838.39	Joback Calculated Property
Cp,gas	944.38	J/mol×K	873.96	Joback Calculated Property
Cp,gas	960.96	J/mol×K	909.53	Joback Calculated Property
Cp,gas	975.90	J/mol×K	945.10	Joback Calculated Property
Cp,gas	989.22	J/mol×K	980.67	Joback Calculated Property
Cp,gas	1000.93	J/mol×K	1016.24	Joback Calculated Property
Cp,gas	1011.07	J/mol×K	1051.81	Joback Calculated Property
η	[0.0000632; 0.0010095]	Pa×s	[448.93; 838.39]
η	0.0010095	Pa×s	448.93	Joback Calculated Property
η	0.0004751	Pa×s	513.84	Joback Calculated Property
η	0.0002648	Pa×s	578.75	Joback Calculated Property
η	0.0001661	Pa×s	643.66	Joback Calculated Property
η	0.0001134	Pa×s	708.57	Joback Calculated Property
η	0.0000826	Pa×s	773.48	Joback Calculated Property
η	0.0000632	Pa×s	838.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3,4-dimethylcyclohexyl pentyl 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.
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