Chemical Properties of Pimelic acid, hexadecyl 2-methylbutyl ester

InChI

InChI=1S/C28H54O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-27(29)22-19-18-20-23-28(30)32-25-26(3)5-2/h26H,4-25H2,1-3H3

InChI Key

DYJVYDDNIDCZEZ-UHFFFAOYSA-N

Formula

C28H54O4

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(C)CC

Molecular Weight¹

454.73

• 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	-1247.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	70.33	kJ/mol	Joback Calculated Property
ΔvapH°	125.80	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.72		Relay (1.0) Calculated Property
logPoct/wat	8.551		Crippen Calculated Property
McVol	420.260	ml/mol	McGowan Calculated Property
Pc	690.34	kPa	Joback Calculated Property
Inp	[3123.00; 3123.00]
Inp	3123.00		NIST
Inp	3123.00		NIST
Tboil	666.58	K	Relay (1.0) Calculated Property
Tc	837.22	K	Relay (1.0) Calculated Property
Tfus	284.08	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	[1474.86; 1580.84]	J/mol×K	[992.18; 1230.25]
Cp,gas	1474.86	J/mol×K	992.18	Joback Calculated Property
Cp,gas	1497.34	J/mol×K	1031.86	Joback Calculated Property
Cp,gas	1517.80	J/mol×K	1071.54	Joback Calculated Property
Cp,gas	1536.31	J/mol×K	1111.22	Joback Calculated Property
Cp,gas	1552.94	J/mol×K	1150.90	Joback Calculated Property
Cp,gas	1567.75	J/mol×K	1190.58	Joback Calculated Property
Cp,gas	1580.84	J/mol×K	1230.25	Joback Calculated Property
η	[0.0000144; 0.0003555]	Pa×s	[534.64; 992.18]
η	0.0003555	Pa×s	534.64	Joback Calculated Property
η	0.0001491	Pa×s	610.90	Joback Calculated Property
η	0.0000759	Pa×s	687.15	Joback Calculated Property
η	0.0000442	Pa×s	763.41	Joback Calculated Property
η	0.0000284	Pa×s	839.67	Joback Calculated Property
η	0.0000196	Pa×s	915.92	Joback Calculated Property
η	0.0000144	Pa×s	992.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pimelic acid, hexadecyl 2-methylbutyl 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.