Chemical Properties of 1-«alpha»,2-«alpha»,5-«alpha»-Nepetonic acid, methyl ester

InChI

InChI=1S/C11H18O3/c1-7-4-5-9(8(2)6-12)10(7)11(13)14-3/h6-10H,4-5H2,1-3H3/t7-,8?,9-,10-/m0/s1

InChI Key

PWAGNDORTYARTI-HFXXUHSDSA-N

Formula

C11H18O3

SMILES

COC(=O)C1C(C)CCC1C(C)C=O

Molecular Weight¹

198.26

• 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°	23.46	kJ/mol	Joback Calculated Property
logPoct/wat	1.657		Crippen Calculated Property
McVol	164.000	ml/mol	McGowan Calculated Property
Inp	[1303.00; 1303.00]
Inp	1303.00		NIST
Inp	1303.00		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	[231.07; 582.87]	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			-2.05900e+01
Coefficient B			1.05316e+00
Coefficient C			-4.92800e-04
Coefficient D			4.31000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	231.07	J/mol×K	273.00	Calculated Property
Cp,gas	292.22	J/mol×K	353.78	Calculated Property
Cp,gas	347.54	J/mol×K	434.56	Calculated Property
Cp,gas	397.16	J/mol×K	515.33	Calculated Property
Cp,gas	441.22	J/mol×K	596.11	Calculated Property
Cp,gas	479.86	J/mol×K	676.89	Calculated Property
Cp,gas	513.20	J/mol×K	757.67	Calculated Property
Cp,gas	541.40	J/mol×K	838.44	Calculated Property
Cp,gas	564.57	J/mol×K	919.22	Calculated Property
Cp,gas	582.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0038341; 0.0004014]	Pa×s	[285.48; 534.83]	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			-1.04044e+01
Coefficient B			1.38189e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			285.48
Temperature range, max.			534.83
η	0.0038341	Pa×s	285.48	Calculated Property
η	0.0024986	Pa×s	313.19	Calculated Property
η	0.0017456	Pa×s	340.89	Calculated Property
η	0.0012871	Pa×s	368.60	Calculated Property
η	0.0009903	Pa×s	396.30	Calculated Property
η	0.0007886	Pa×s	424.01	Calculated Property
η	0.0006457	Pa×s	451.71	Calculated Property
η	0.0005411	Pa×s	479.42	Calculated Property
η	0.0004622	Pa×s	507.12	Calculated Property
η	0.0004014	Pa×s	534.83	Calculated Property

Similar Compounds

Find more compounds similar to 1-«alpha»,2-«alpha»,5-«alpha»-Nepetonic acid, methyl 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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