Chemical Properties of Pimelic acid, (2-(cyclohexenyl-3)-1-phenyl)ethyl pentyl ester

InChI

InChI=1S/C26H38O4/c1-2-3-13-20-29-25(27)18-11-6-12-19-26(28)30-24(23-16-9-5-10-17-23)21-22-14-7-4-8-15-22/h5,7,9-10,14,16-17,22,24H,2-4,6,8,11-13,15,18-21H2,1H3

InChI Key

HCVFYGTWDIODHF-UHFFFAOYSA-N

Formula

C26H38O4

SMILES

CCCCCOC(=O)CCCCCC(=O)OC(CC1C=CCCC1)c1ccccc1

Molecular Weight¹

414.58

• 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).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	55.41	kJ/mol	Joback Calculated Property
ΔvapH°	118.22	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.62		Relay (1.0) Calculated Property
logPoct/wat	6.701		Crippen Calculated Property
McVol	353.160	ml/mol	McGowan Calculated Property
Inp	[3077.00; 3077.00]
Inp	3077.00		NIST
Inp	3077.00		NIST
Tboil	686.15	K	Relay (1.0) Calculated Property
Tfus	288.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[1193.02; 1267.34]	J/mol×K	[955.87; 1174.28]
Cp,gas	1193.02	J/mol×K	955.87	Joback Calculated Property
Cp,gas	1209.43	J/mol×K	992.27	Joback Calculated Property
Cp,gas	1224.15	J/mol×K	1028.67	Joback Calculated Property
Cp,gas	1237.24	J/mol×K	1065.07	Joback Calculated Property
Cp,gas	1248.76	J/mol×K	1101.47	Joback Calculated Property
Cp,gas	1258.77	J/mol×K	1137.88	Joback Calculated Property
Cp,gas	1267.34	J/mol×K	1174.28	Joback Calculated Property
η	[0.0000172; 0.0006729]	Pa×s	[487.00; 955.87]
η	0.0006729	Pa×s	487.00	Joback Calculated Property
η	0.0002395	Pa×s	565.14	Joback Calculated Property
η	0.0001096	Pa×s	643.29	Joback Calculated Property
η	0.0000594	Pa×s	721.43	Joback Calculated Property
η	0.0000363	Pa×s	799.58	Joback Calculated Property
η	0.0000242	Pa×s	877.72	Joback Calculated Property
η	0.0000172	Pa×s	955.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pimelic acid, (2-(cyclohexenyl-3)-1-phenyl)ethyl pentyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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