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

InChI

InChI=1S/C28H52O4/c1-5-6-7-8-9-10-11-12-13-16-23-31-27(29)20-14-15-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,26H,5-17,19-24H2,1-4H3

InChI Key

IQLYIJFJWLLGEX-UHFFFAOYSA-N

Formula

C28H52O4

SMILES

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

Molecular Weight¹

452.72

• 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	-1162.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	72.38	kJ/mol	Joback Calculated Property
ΔvapH°	123.97	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.23		Relay (1.0) Calculated Property
logPoct/wat	8.327		Crippen Calculated Property
McVol	415.960	ml/mol	McGowan Calculated Property
Pc	681.36	kPa	Joback Calculated Property
Inp	[3066.00; 3066.00]
Inp	3066.00		NIST
Inp	3066.00		NIST
Tboil	671.92	K	Relay (1.0) Calculated Property
Tc	842.36	K	Relay (1.0) Calculated Property
Tfus	269.77	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	[617.98; 1449.78]	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			1.26990e+01
Coefficient B			2.58008e+00
Coefficient C			-1.39950e-03
Coefficient D			2.56500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	617.98	J/mol×K	273.00	Calculated Property
Cp,gas	761.67	J/mol×K	353.78	Calculated Property
Cp,gas	890.66	J/mol×K	434.56	Calculated Property
Cp,gas	1005.74	J/mol×K	515.33	Calculated Property
Cp,gas	1107.74	J/mol×K	596.11	Calculated Property
Cp,gas	1197.46	J/mol×K	676.89	Calculated Property
Cp,gas	1275.71	J/mol×K	757.67	Calculated Property
Cp,gas	1343.31	J/mol×K	838.44	Calculated Property
Cp,gas	1401.06	J/mol×K	919.22	Calculated Property
Cp,gas	1449.78	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Adipic acid, .beta.-citronellyl dodecyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.