Chemical Properties of Terephthalic acid, 3-hexyl isohexyl ester

InChI

InChI=1S/C20H30O4/c1-5-8-18(6-2)24-20(22)17-12-10-16(11-13-17)19(21)23-14-7-9-15(3)4/h10-13,15,18H,5-9,14H2,1-4H3

InChI Key

KRFYQTJUVXBRRN-UHFFFAOYSA-N

Formula

C20H30O4

SMILES

CCCC(CC)OC(=O)c1ccc(C(=O)OCCCC(C)C)cc1

Molecular Weight¹

334.46

• 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	0.9289		Relay (1.0) Calculated Property
ΔfusH°	39.74	kJ/mol	Joback Calculated Property
log10WS	-5.51		Relay (1.0) Calculated Property
logPoct/wat	5.015		Crippen Calculated Property
McVol	283.780	ml/mol	McGowan Calculated Property
Pc	1357.63	kPa	Joback Calculated Property
Inp	[2330.00; 2330.00]
Inp	2330.00		NIST
Inp	2330.00		NIST
Tboil	634.46	K	Relay (1.0) Calculated Property
Tc	820.40	K	Relay (1.0) Calculated Property
Tfus	275.17	K	Relay (1.0) Calculated Property
Vc	1.047	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	[878.75; 959.75]	J/mol×K	[840.36; 1043.99]
Cp,gas	878.75	J/mol×K	840.36	Joback Calculated Property
Cp,gas	895.15	J/mol×K	874.30	Joback Calculated Property
Cp,gas	910.36	J/mol×K	908.24	Joback Calculated Property
Cp,gas	924.40	J/mol×K	942.18	Joback Calculated Property
Cp,gas	937.29	J/mol×K	976.12	Joback Calculated Property
Cp,gas	949.07	J/mol×K	1010.06	Joback Calculated Property
Cp,gas	959.75	J/mol×K	1043.99	Joback Calculated Property
η	[0.0000460; 0.0007750]	Pa×s	[468.42; 840.36]
η	0.0007750	Pa×s	468.42	Joback Calculated Property
η	0.0003677	Pa×s	530.41	Joback Calculated Property
η	0.0002040	Pa×s	592.40	Joback Calculated Property
η	0.0001265	Pa×s	654.39	Joback Calculated Property
η	0.0000852	Pa×s	716.38	Joback Calculated Property
η	0.0000611	Pa×s	778.37	Joback Calculated Property
η	0.0000460	Pa×s	840.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 3-hexyl isohexyl 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.