Chemical Properties of Terephthalic acid, 4,4-dimethylpent-2-yl hexyl ester

InChI

InChI=1S/C21H32O4/c1-6-8-9-10-15-24-19(22)16-11-13-17(14-12-16)20(23)25-18(7-2)21(3,4)5/h11-14,18H,6-10,15H2,1-5H3

InChI Key

CBOUFNZHMQHDHG-UHFFFAOYSA-N

Formula

C21H32O4

SMILES

CCCCCCOC(=O)c1ccc(C(=O)OC(CC)C(C)(C)C)cc1

Molecular Weight¹

348.48

• ω : Acentric Factor.
• 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).
• 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	0.9333		Relay (1.0) Calculated Property
ΔfH°gas	-877.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.43	kJ/mol	Joback Calculated Property
ΔvapH°	96.26	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.07		Relay (1.0) Calculated Property
logPoct/wat	5.405		Crippen Calculated Property
McVol	297.870	ml/mol	McGowan Calculated Property
Pc	1276.42	kPa	Joback Calculated Property
Inp	[2507.00; 2507.00]
Inp	2507.00		NIST
Inp	2507.00		NIST
Tboil	638.40	K	Relay (1.0) Calculated Property
Tc	834.74	K	Relay (1.0) Calculated Property
Tfus	322.15	K	Relay (1.0) Calculated Property
Vc	1.091	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[938.43; 1020.73]	J/mol×K	[860.45; 1067.71]
Cp,gas	938.43	J/mol×K	860.45	Joback Calculated Property
Cp,gas	955.02	J/mol×K	894.99	Joback Calculated Property
Cp,gas	970.40	J/mol×K	929.54	Joback Calculated Property
Cp,gas	984.62	J/mol×K	964.08	Joback Calculated Property
Cp,gas	997.72	J/mol×K	998.62	Joback Calculated Property
Cp,gas	1009.74	J/mol×K	1033.16	Joback Calculated Property
Cp,gas	1020.73	J/mol×K	1067.71	Joback Calculated Property
η	[0.0000343; 0.0005578]	Pa×s	[497.11; 860.45]
η	0.0005578	Pa×s	497.11	Joback Calculated Property
η	0.0002722	Pa×s	557.67	Joback Calculated Property
η	0.0001529	Pa×s	618.22	Joback Calculated Property
η	0.0000952	Pa×s	678.78	Joback Calculated Property
η	0.0000640	Pa×s	739.34	Joback Calculated Property
η	0.0000457	Pa×s	799.89	Joback Calculated Property
η	0.0000343	Pa×s	860.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 4,4-dimethylpent-2-yl hexyl 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.