Chemical Properties of 5-Chlorovaleric acid, 1-adamantylmethyl ester

InChI

InChI=1S/C16H25ClO2/c17-4-2-1-3-15(18)19-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,1-11H2

InChI Key

VEQDGEGLHTXBCJ-UHFFFAOYSA-N

Formula

C16H25ClO2

SMILES

O=C(CCCCCl)OCC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

284.82

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-649.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.84	kJ/mol	Joback Calculated Property
ΔvapH°	85.84	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.155		Crippen Calculated Property
McVol	223.400	ml/mol	McGowan Calculated Property
Inp	[2154.20; 2154.20]
Inp	2154.20		NIST
Inp	2154.20		NIST
Tboil	616.75	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, 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	[297.76; 816.14]	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			-1.73255e+02
Coefficient B			2.18430e+00
Coefficient C			-1.86380e-03
Coefficient D			6.68900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	297.76	J/mol×K	273.00	Calculated Property
Cp,gas	395.85	J/mol×K	353.78	Calculated Property
Cp,gas	478.88	J/mol×K	434.56	Calculated Property
Cp,gas	548.96	J/mol×K	515.33	Calculated Property
Cp,gas	608.22	J/mol×K	596.11	Calculated Property
Cp,gas	658.77	J/mol×K	676.89	Calculated Property
Cp,gas	702.72	J/mol×K	757.67	Calculated Property
Cp,gas	742.19	J/mol×K	838.44	Calculated Property
Cp,gas	779.29	J/mol×K	919.22	Calculated Property
Cp,gas	816.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-Chlorovaleric acid, 1-adamantylmethyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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