Chemical Properties of Hexanedioic acid, bis(1,3-dimethylbutyl) ester (CAS 55125-22-9)

InChI

InChI=1S/C18H34O4/c1-13(2)11-15(5)21-17(19)9-7-8-10-18(20)22-16(6)12-14(3)4/h13-16H,7-12H2,1-6H3

InChI Key

LYHRWRRIMHVFFZ-UHFFFAOYSA-N

Formula

C18H34O4

SMILES

CC(C)CC(C)OC(=O)CCCCC(=O)OC(C)CC(C)C

Molecular Weight¹

314.46

CAS

55125-22-9

Other Names

• Adipic acid, bis(1,3-dimethylbutyl) ester
• di-(1,3-Dimethylbutyl)adipate
• Adipic acid, di(4-methylpent-2-yl) ester

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1106.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.02	kJ/mol	Joback Calculated Property
ΔvapH°	85.36	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.24		Relay (1.0) Calculated Property
logPoct/wat	4.502		Crippen Calculated Property
McVol	279.360	ml/mol	McGowan Calculated Property
Pc	1185.79	kPa	Joback Calculated Property
Inp	[1864.00; 1885.00]
Inp	1885.00		NIST
Inp	1885.00		NIST
Inp	1864.00		NIST
Tboil	564.24	K	Relay (1.0) Calculated Property
Tc	736.00	K	Relay (1.0) Calculated Property
Tfus	251.57	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[835.18; 930.49]	J/mol×K	[726.12; 905.67]
Cp,gas	835.18	J/mol×K	726.12	Joback Calculated Property
Cp,gas	853.63	J/mol×K	756.04	Joback Calculated Property
Cp,gas	871.03	J/mol×K	785.97	Joback Calculated Property
Cp,gas	887.40	J/mol×K	815.89	Joback Calculated Property
Cp,gas	902.76	J/mol×K	845.82	Joback Calculated Property
Cp,gas	917.12	J/mol×K	875.74	Joback Calculated Property
Cp,gas	930.49	J/mol×K	905.67	Joback Calculated Property
η	[0.0000411; 0.0075264]	Pa×s	[317.28; 726.12]
η	0.0075264	Pa×s	317.28	Joback Calculated Property
η	0.0014658	Pa×s	385.42	Joback Calculated Property
η	0.0004667	Pa×s	453.56	Joback Calculated Property
η	0.0002004	Pa×s	521.70	Joback Calculated Property
η	0.0001046	Pa×s	589.84	Joback Calculated Property
η	0.0000625	Pa×s	657.98	Joback Calculated Property
η	0.0000411	Pa×s	726.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanedioic acid, bis(1,3-dimethylbutyl) 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.
These property values are available through the Cheméo API. A free account gives you an access key.