Chemical Properties of Adamantane, 3,7-dimethyl-, 1,5-dicarboxylic acid, dipentyl ester

InChI

InChI=1S/C24H40O4/c1-5-7-9-11-27-19(25)23-14-21(3)13-22(4,15-23)17-24(16-21,18-23)20(26)28-12-10-8-6-2/h5-18H2,1-4H3

InChI Key

HBCLIUNHVUWZBQ-UHFFFAOYSA-N

Formula

C24H40O4

SMILES

CCCCCOC(=O)C12CC3(C)CC(C)(C1)CC(C(=O)OCCCCC)(C3)C2

Molecular Weight¹

392.58

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ΔfusH°	34.84	kJ/mol	Joback Calculated Property
ΔvapH°	101.23	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.68		Relay (1.0) Calculated Property
logPoct/wat	5.820		Crippen Calculated Property
McVol	331.320	ml/mol	McGowan Calculated Property
Pc	1149.10	kPa	Joback Calculated Property
Inp	[2255.00; 2255.00]
Inp	2255.00		NIST
Inp	2255.00		NIST
Tboil	649.39	K	Relay (1.0) Calculated Property
Tc	895.44	K	Relay (1.0) Calculated Property
Tfus	361.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[458.62; 1250.70]	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			-3.17982e+02
Coefficient B			3.75848e+00
Coefficient C			-3.78180e-03
Coefficient D			1.59200e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	458.62	J/mol×K	273.00	Calculated Property
Cp,gas	608.85	J/mol×K	353.78	Calculated Property
Cp,gas	731.78	J/mol×K	434.56	Calculated Property
Cp,gas	832.44	J/mol×K	515.33	Calculated Property
Cp,gas	915.86	J/mol×K	596.11	Calculated Property
Cp,gas	987.09	J/mol×K	676.89	Calculated Property
Cp,gas	1051.15	J/mol×K	757.67	Calculated Property
Cp,gas	1113.08	J/mol×K	838.44	Calculated Property
Cp,gas	1177.92	J/mol×K	919.22	Calculated Property
Cp,gas	1250.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Adamantane, 3,7-dimethyl-, 1,5-dicarboxylic acid, dipentyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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