Chemical Properties of Adipic acid, .beta.-citronellyl isobutyl ester

InChI

InChI=1S/C20H36O4/c1-16(2)9-8-10-18(5)13-14-23-19(21)11-6-7-12-20(22)24-15-17(3)4/h9,17-18H,6-8,10-15H2,1-5H3

InChI Key

PUYZMUIRNVXGCD-UHFFFAOYSA-N

Formula

C20H36O4

SMILES

CC(C)=CCCC(C)CCOC(=O)CCCCC(=O)OCC(C)C

Molecular Weight¹

340.50

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1020.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.14	kJ/mol	Joback Calculated Property
ΔvapH°	92.26	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.062		Crippen Calculated Property
McVol	303.240	ml/mol	McGowan Calculated Property
Pc	1071.46	kPa	Joback Calculated Property
Inp	[2241.00; 2241.00]
Inp	2241.00		NIST
Inp	2241.00		NIST
Tboil	613.59	K	Relay (1.0) Calculated Property
Tc	775.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[447.95; 1037.59]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.82890e+01
Coefficient B			1.82600e+00
Coefficient C			-9.67500e-04
Coefficient D			1.60800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	447.95	J/mol×K	273.00	Calculated Property
Cp,gas	550.32	J/mol×K	353.78	Calculated Property
Cp,gas	642.28	J/mol×K	434.56	Calculated Property
Cp,gas	724.36	J/mol×K	515.33	Calculated Property
Cp,gas	797.05	J/mol×K	596.11	Calculated Property
Cp,gas	860.87	J/mol×K	676.89	Calculated Property
Cp,gas	916.33	J/mol×K	757.67	Calculated Property
Cp,gas	963.92	J/mol×K	838.44	Calculated Property
Cp,gas	1004.18	J/mol×K	919.22	Calculated Property
Cp,gas	1037.59	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Adipic acid, .beta.-citronellyl isobutyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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