Chemical Properties of 5-Chlorovaleric acid, 2-adamantyl ester

InChI

InChI=1S/C15H23ClO2/c16-4-2-1-3-14(17)18-15-12-6-10-5-11(8-12)9-13(15)7-10/h10-13,15H,1-9H2

InChI Key

XEDXKFLTKHZQND-UHFFFAOYSA-N

Formula

C15H23ClO2

SMILES

O=C(CCCCCl)OC1C2CC3CC(C2)CC1C3

Molecular Weight¹

270.80

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.62	kJ/mol	Joback Calculated Property
logPoct/wat	3.763		Crippen Calculated Property
McVol	209.310	ml/mol	McGowan Calculated Property
Inp	[2055.20; 2055.20]
Inp	2055.20		NIST
Inp	2055.20		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[282.74; 763.88]	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			-1.16416e+02
Coefficient B			1.77090e+00
Coefficient C			-1.22140e-03
Coefficient D			3.30800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	282.74	J/mol×K	273.00	Calculated Property
Cp,gas	371.87	J/mol×K	353.78	Calculated Property
Cp,gas	449.64	J/mol×K	434.56	Calculated Property
Cp,gas	517.09	J/mol×K	515.33	Calculated Property
Cp,gas	575.29	J/mol×K	596.11	Calculated Property
Cp,gas	625.26	J/mol×K	676.89	Calculated Property
Cp,gas	668.06	J/mol×K	757.67	Calculated Property
Cp,gas	704.73	J/mol×K	838.44	Calculated Property
Cp,gas	736.33	J/mol×K	919.22	Calculated Property
Cp,gas	763.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0033690; 0.0021199]	Pa×s	[372.88; 601.61]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-6.91162e+00
Coefficient B			4.54350e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			372.88
Temperature range, max.			601.61
η	0.0033690	Pa×s	372.88	Calculated Property
η	0.0031170	Pa×s	398.29	Calculated Property
η	0.0029109	Pa×s	423.71	Calculated Property
η	0.0027395	Pa×s	449.12	Calculated Property
η	0.0025950	Pa×s	474.54	Calculated Property
η	0.0024717	Pa×s	499.95	Calculated Property
η	0.0023654	Pa×s	525.37	Calculated Property
η	0.0022729	Pa×s	550.78	Calculated Property
η	0.0021917	Pa×s	576.19	Calculated Property
η	0.0021199	Pa×s	601.61	Calculated Property

Similar Compounds

Find more compounds similar to 5-Chlorovaleric acid, 2-adamantyl 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

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