Chemical Properties of 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (Z)- (CAS 1862-61-9)

InChI

InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8-

InChI Key

ACOBBFVLNKYODD-NTMALXAHSA-N

Formula

C11H18O2

SMILES

COC(=O)C=C(C)CCC=C(C)C

Molecular Weight¹

182.26

CAS

1862-61-9

Other Names

• cis-Geranic acid methyl ester
• cis-2,6-Octadienoic Acid, 3,7-dimethyl-, methyl ester
• Methyl nerolate
• Z-Methyl geranate
• (Z)-Geranic acid, methyl ester
• methyl (Z)-3,7-dimethylocta-2,6-dienoate

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-406.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.40	kJ/mol	Joback Calculated Property
ΔvapH°	68.23	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.30		Relay (1.0) Calculated Property
logPoct/wat	2.852		Crippen Calculated Property
McVol	164.690	ml/mol	McGowan Calculated Property
Inp	[1259.00; 1302.00]
Inp	1279.00		NIST
Inp	1283.00		NIST
Inp	1302.00		NIST
Inp	1280.00		NIST
Inp	1259.00		NIST
Inp	1298.00		NIST
Inp	1279.00		NIST
I	1657.00		NIST
Tboil	487.87	K	Relay (1.0) Calculated Property
Tfus	226.61	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[227.47; 533.23]	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			-9.44800e+00
Coefficient B			1.03388e+00
Coefficient C			-6.52200e-04
Coefficient D			1.61000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	227.47	J/mol×K	273.00	Calculated Property
Cp,gas	281.82	J/mol×K	353.78	Calculated Property
Cp,gas	329.88	J/mol×K	434.56	Calculated Property
Cp,gas	372.17	J/mol×K	515.33	Calculated Property
Cp,gas	409.21	J/mol×K	596.11	Calculated Property
Cp,gas	441.48	J/mol×K	676.89	Calculated Property
Cp,gas	469.51	J/mol×K	757.67	Calculated Property
Cp,gas	493.81	J/mol×K	838.44	Calculated Property
Cp,gas	514.88	J/mol×K	919.22	Calculated Property
Cp,gas	533.23	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (Z)-.

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.
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