Chemical Properties of Adipic acid, «beta»-citronellyl pentyl ester

InChI

InChI=1S/C21H38O4/c1-5-6-9-16-24-20(22)13-7-8-14-21(23)25-17-15-19(4)12-10-11-18(2)3/h11,19H,5-10,12-17H2,1-4H3

InChI Key

DIUMTCGCGBTKEQ-UHFFFAOYSA-N

Formula

C21H38O4

SMILES

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

Molecular Weight¹

354.52

• 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	-1023.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.25	kJ/mol	Joback Calculated Property
ΔvapH°	98.24	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.01		Relay (1.0) Calculated Property
logPoct/wat	5.596		Crippen Calculated Property
McVol	317.330	ml/mol	McGowan Calculated Property
Pc	1002.08	kPa	Joback Calculated Property
Inp	[2380.00; 2380.00]
Inp	2380.00		NIST
Inp	2380.00		NIST
Tboil	623.39	K	Relay (1.0) Calculated Property
Tc	789.06	K	Relay (1.0) Calculated Property
Tfus	242.83	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	[987.91; 1082.25]	J/mol×K	[800.12; 984.22]
Cp,gas	987.91	J/mol×K	800.12	Joback Calculated Property
Cp,gas	1006.30	J/mol×K	830.80	Joback Calculated Property
Cp,gas	1023.58	J/mol×K	861.49	Joback Calculated Property
Cp,gas	1039.78	J/mol×K	892.17	Joback Calculated Property
Cp,gas	1054.94	J/mol×K	922.85	Joback Calculated Property
Cp,gas	1069.09	J/mol×K	953.54	Joback Calculated Property
Cp,gas	1082.25	J/mol×K	984.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to Adipic acid, «beta»-citronellyl pentyl 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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