Chemical Properties of 1,4-Benzenedicarboxylic acid, dihexyl ester (CAS 1818-96-8)

InChI

InChI=1S/C20H30O4/c1-3-5-7-9-15-23-19(21)17-11-13-18(14-12-17)20(22)24-16-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3

InChI Key

MLIPQTRXLNTCRS-UHFFFAOYSA-N

Formula

C20H30O4

SMILES

CCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)cc1

Molecular Weight¹

334.45

CAS

1818-96-8

Other Names

• Dihexyl terephthalate
• Terephthalate, dihexyl
• Terephthalic acid, dihexyl ester

• 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).
• IE : Ionization energy (eV).
• 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	1.0248		Relay (1.0) Calculated Property
ΔfH°gas	-840.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.95	kJ/mol	Joback Calculated Property
ΔvapH°	101.77	kJ/mol	Relay (1.0) Calculated Property
IE	9.34	eV	Relay (1.0) Calculated Property
log10WS	-6.02		Relay (1.0) Calculated Property
logPoct/wat	5.161		Crippen Calculated Property
McVol	283.780	ml/mol	McGowan Calculated Property
Pc	1264.65	kPa	Joback Calculated Property
Inp	[2460.00; 2469.00]
Inp	2460.00		NIST
Inp	2463.00		NIST
Inp	2460.00		NIST
Inp	2463.00		NIST
Inp	Outlier 2469.00		NIST
Inp	2460.00		NIST
Tboil	635.93	K	Relay (1.0) Calculated Property
Tc	830.96	K	Relay (1.0) Calculated Property
Tfus	303.68	K	Relay (1.0) Calculated Property
Vc	1.078	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[864.28; 945.84]	J/mol×K	[805.30; 1000.12]
Cp,gas	864.28	J/mol×K	805.30	Joback Calculated Property
Cp,gas	880.72	J/mol×K	837.77	Joback Calculated Property
Cp,gas	895.99	J/mol×K	870.24	Joback Calculated Property
Cp,gas	910.11	J/mol×K	902.71	Joback Calculated Property
Cp,gas	923.11	J/mol×K	935.18	Joback Calculated Property
Cp,gas	935.01	J/mol×K	967.65	Joback Calculated Property
Cp,gas	945.84	J/mol×K	1000.12	Joback Calculated Property
η	[0.0000426; 0.0009137]	Pa×s	[438.76; 805.30]
η	0.0009137	Pa×s	438.76	Joback Calculated Property
η	0.0004011	Pa×s	499.85	Joback Calculated Property
η	0.0002107	Pa×s	560.94	Joback Calculated Property
η	0.0001256	Pa×s	622.03	Joback Calculated Property
η	0.0000821	Pa×s	683.12	Joback Calculated Property
η	0.0000576	Pa×s	744.21	Joback Calculated Property
η	0.0000426	Pa×s	805.30	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Benzenedicarboxylic acid, dihexyl 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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