Chemical Properties of 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (Z)- (CAS 105-91-9)

InChI

InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChI Key

BYCHQEILESTMQU-XFXZXTDPSA-N

Formula

C13H22O2

SMILES

CCC(=O)OCC=C(C)CCC=C(C)C

Molecular Weight¹

210.31

CAS

105-91-9

Other Names

• 2,6-Octadien-1-ol, 3,7-dimethyl-, propionate, (Z)-
• Neryl propionate
• cis-3,7-Dimethyl-2,6-octadien-1-ol, propionate
• Propionic acid, 3,7-dimethyl-2,6-octadien-1-yl ester
• Propionic acid, neryl ester
• Neryl propanoate
• 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (E)-
• 2,6-Octadien-1-ol, 3,7-dimethyl-, propionate, (E)-
• trans-3,7-Dimethyl-2,6-octadienyl propionate
• Geranyl n-propionate
• Geranyl n-propanoate
• Geranyl propanoate
• (2E)-3,7-Dimethyl-2,6-octadienyl propionate
• 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-propanoate, (2E)-
• Propionic acid, geranyl ester
• (E)-3,7-Dimethyl-2,6-octadien-1-ol propanoate
• 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (2E)-

• 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_p : 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	-471.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.58	kJ/mol	Joback Calculated Property
ΔvapH°	70.49	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.75		Relay (1.0) Calculated Property
logPoct/wat	3.632		Crippen Calculated Property
McVol	192.870	ml/mol	McGowan Calculated Property
Inp	[1424.00; 1515.40]
Inp	1428.00		NIST
Inp	1432.00		NIST
Inp	1428.00		NIST
Inp	1428.00		NIST
Inp	1429.00		NIST
Inp	1430.00		NIST
Inp	1428.00		NIST
Inp	1432.00		NIST
Inp	1432.00		NIST
Inp	Outlier 1515.40		NIST
Inp	1455.00		NIST
Inp	1436.00		NIST
Inp	1449.80		NIST
Inp	1449.00		NIST
Inp	1453.00		NIST
Inp	1448.00		NIST
Inp	1447.00		NIST
Inp	1449.00		NIST
Inp	1446.00		NIST
Inp	1447.00		NIST
Inp	1475.00		NIST
Inp	1447.00		NIST
Inp	1448.00		NIST
Inp	1430.00		NIST
Inp	1478.00		NIST
Inp	1476.00		NIST
Inp	1451.00		NIST
Inp	1444.00		NIST
Inp	1479.00		NIST
Inp	1475.00		NIST
Inp	1444.00		NIST
Inp	1475.00		NIST
Inp	1450.00		NIST
Inp	1478.00		NIST
Inp	1475.00		NIST
Inp	1485.00		NIST
Inp	1473.00		NIST
Inp	1487.00		NIST
Inp	1452.00		NIST
Inp	1475.00		NIST
Inp	1451.00		NIST
Inp	1448.00		NIST
Inp	1447.00		NIST
Inp	1477.00		NIST
Inp	1453.00		NIST
Inp	1478.00		NIST
Inp	1461.00		NIST
Inp	1424.00		NIST
Inp	1447.00		NIST
Inp	1425.00		NIST
Ip	[1758.00; 1834.00]
Ip	1794.00		NIST
Ip	1831.00		NIST
Ip	1784.00		NIST
Ip	1784.00		NIST
Ip	1764.00		NIST
Ip	1784.00		NIST
Ip	1782.00		NIST
Ip	1782.00		NIST
Ip	1782.00		NIST
Ip	1758.00		NIST
Ip	1819.00		NIST
Ip	1786.00		NIST
Ip	1771.00		NIST
Ip	1784.00		NIST
Ip	1782.00		NIST
Ip	1819.00		NIST
Ip	1834.00		NIST
Ip	1817.00		NIST
Ip	1823.00		NIST
Ip	1814.00		NIST
Ip	1830.00		NIST
Ip	1802.00		NIST
Ip	1815.00		NIST
Ip	1770.00		NIST
Ip	1799.00		NIST
Ip	1814.00		NIST
Ip	1828.00		NIST
Ip	1830.00		NIST
Ip	1827.00		NIST
Ip	1827.00		NIST
Ip	1812.00		NIST
Ip	1799.00		NIST
Ip	1800.00		NIST
Ip	1758.00		NIST
Ip	1831.00		NIST
Tboil	518.38	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 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	[269.90; 636.41]	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			-1.12660e+01
Coefficient B			1.22388e+00
Coefficient C			-7.61000e-04
Coefficient D			1.84800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	269.90	J/mol×K	273.00	Calculated Property
Cp,gas	334.65	J/mol×K	353.78	Calculated Property
Cp,gas	392.04	J/mol×K	434.56	Calculated Property
Cp,gas	442.63	J/mol×K	515.33	Calculated Property
Cp,gas	487.03	J/mol×K	596.11	Calculated Property
Cp,gas	525.80	J/mol×K	676.89	Calculated Property
Cp,gas	559.55	J/mol×K	757.67	Calculated Property
Cp,gas	588.84	J/mol×K	838.44	Calculated Property
Cp,gas	614.27	J/mol×K	919.22	Calculated Property
Cp,gas	636.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (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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