Chemical Properties of METHOXYCITRONELLAL

InChI

InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3

InChI Key

IDWULKZGRNHZNR-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

COC(C)(C)CCCC(C)CC=O

Molecular Weight¹

186.30

Other Names

• 1-Octanal, 3,7-dimethyl-7-methoxy-
• 3,7-Dimethyl-7-methoxy-1-octanal
• 7-Methoxy-3,7-dimethyloctanal
• Hydroxycitronellal methyl ether

• 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).
• 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).
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	16.79	kJ/mol	Joback Calculated Property
ΔvapH°	61.91	kJ/mol	Relay (1.0) Calculated Property
log10WS	-1.83		Relay (1.0) Calculated Property
logPoct/wat	2.807		Crippen Calculated Property
McVol	173.290	ml/mol	McGowan Calculated Property
Ip	[1839.00; 1839.00]
Ip	1839.00		NIST
Ip	1839.00		NIST
Tboil	495.99	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[257.38; 598.11]	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			3.63400e+00
Coefficient B			1.09188e+00
Coefficient C			-6.31600e-04
Coefficient D			1.34200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.38	J/mol×K	273.00	Calculated Property
Cp,gas	316.81	J/mol×K	353.78	Calculated Property
Cp,gas	369.86	J/mol×K	434.56	Calculated Property
Cp,gas	416.95	J/mol×K	515.33	Calculated Property
Cp,gas	458.50	J/mol×K	596.11	Calculated Property
Cp,gas	494.95	J/mol×K	676.89	Calculated Property
Cp,gas	526.71	J/mol×K	757.67	Calculated Property
Cp,gas	554.21	J/mol×K	838.44	Calculated Property
Cp,gas	577.87	J/mol×K	919.22	Calculated Property
Cp,gas	598.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0071253; 0.0002520]	Pa×s	[265.38; 489.04]	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			-1.22517e+01
Coefficient B			1.93928e+03
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.			265.38
Temperature range, max.			489.04
η	0.0071253	Pa×s	265.38	Calculated Property
η	0.0038112	Pa×s	290.23	Calculated Property
η	0.0022500	Pa×s	315.08	Calculated Property
η	0.0014347	Pa×s	339.93	Calculated Property
η	0.0009727	Pa×s	364.78	Calculated Property
η	0.0006930	Pa×s	389.64	Calculated Property
η	0.0005142	Pa×s	414.49	Calculated Property
η	0.0003946	Pa×s	439.34	Calculated Property
η	0.0003116	Pa×s	464.19	Calculated Property
η	0.0002520	Pa×s	489.04	Calculated Property

Similar Compounds

Find more compounds similar to METHOXYCITRONELLAL.

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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