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

InChI

InChI=1S/C22H40O4/c1-5-6-7-10-17-25-21(23)14-8-9-15-22(24)26-18-16-20(4)13-11-12-19(2)3/h12,20H,5-11,13-18H2,1-4H3

InChI Key

BJWHYGMLVLNTDB-UHFFFAOYSA-N

Formula

C22H40O4

SMILES

CCCCCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C

Molecular Weight¹

368.56

Other Names

• Adipic acid, «beta»-citronellyl hexyl ester

• 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).
• 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	-1043.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.84	kJ/mol	Joback Calculated Property
ΔvapH°	101.56	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.32		Relay (1.0) Calculated Property
logPoct/wat	5.986		Crippen Calculated Property
McVol	331.420	ml/mol	McGowan Calculated Property
Pc	943.84	kPa	Joback Calculated Property
Inp	[2477.00; 2477.00]
Inp	2477.00		NIST
Inp	2477.00		NIST
Tboil	630.83	K	Relay (1.0) Calculated Property
Tc	797.96	K	Relay (1.0) Calculated Property
Tfus	246.25	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[490.69; 1140.23]	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			1.81530e+01
Coefficient B			2.01008e+00
Coefficient C			-1.07310e-03
Coefficient D			1.85100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	490.69	J/mol×K	273.00	Calculated Property
Cp,gas	603.16	J/mol×K	353.78	Calculated Property
Cp,gas	704.19	J/mol×K	434.56	Calculated Property
Cp,gas	794.36	J/mol×K	515.33	Calculated Property
Cp,gas	874.27	J/mol×K	596.11	Calculated Property
Cp,gas	944.49	J/mol×K	676.89	Calculated Property
Cp,gas	1005.61	J/mol×K	757.67	Calculated Property
Cp,gas	1058.22	J/mol×K	838.44	Calculated Property
Cp,gas	1102.90	J/mol×K	919.22	Calculated Property
Cp,gas	1140.23	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Adipic acid, .beta.-citronellyl hexyl 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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