Chemical Properties of 6-Octen-1-ol, 3,7-dimethyl-, acetate (CAS 150-84-5)

InChI

InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3

InChI Key

JOZKFWLRHCDGJA-UHFFFAOYSA-N

Formula

C12H22O2

SMILES

CC(=O)OCCC(C)CCC=C(C)C

Molecular Weight¹

198.31

CAS

150-84-5

Other Names

• (.+-.)-citronellyl acetate
• 1-acetoxy-3,7-dimethyloct-6-ene
• 2-Octen-8-ol, 2,6-dimethyl-, acetate
• 3,7-Dimethyl-6-octenyl acetate
• 3,7-dimethyl-6-octen-1-yl acetate
• 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate
• Acetic acid, 3,7-dimethyl-6-octen-1-yl ester
• Acetic acid, citronellyl ester
• Acetic acid, rhodinyl ester
• Cephreine
• Citronellol acetate
• CitronellyI acetate
• Cytronellyl acetate
• NSC 4893
• Natural rhodinol, acetylated
• citronellyl acetate
• dl-citronellol acetate
• «beta»-Citronellol, acetate
• «beta»-Citronellyl acetate

• ω : Acentric Factor.
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5385		Relay (1.0) Calculated Property
ΔfH°gas	-541.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.57	kJ/mol	Joback Calculated Property
ΔvapH°	68.09	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-3.53		Relay (1.0) Calculated Property
logPoct/wat	3.322		Crippen Calculated Property
McVol	183.080	ml/mol	McGowan Calculated Property
Pc	1890.36	kPa	Joback Calculated Property
Inp	[1314.00; 1376.00]
Inp	1335.00		NIST
Inp	1335.00		NIST
Inp	1336.00		NIST
Inp	1354.00		NIST
Inp	1357.00		NIST
Inp	1356.00		NIST
Inp	1354.00		NIST
Inp	1347.00		NIST
Inp	1337.00		NIST
Inp	1357.00		NIST
Inp	1341.00		NIST
Inp	Outlier 1376.00		NIST
Inp	1347.00		NIST
Inp	1338.00		NIST
Inp	1333.00		NIST
Inp	1354.00		NIST
Inp	1354.00		NIST
Inp	1354.00		NIST
Inp	1337.00		NIST
Inp	1360.00		NIST
Inp	1337.00		NIST
Inp	1333.00		NIST
Inp	1334.00		NIST
Inp	1332.00		NIST
Inp	1352.00		NIST
Inp	1329.00		NIST
Inp	1335.00		NIST
Inp	1325.00		NIST
Inp	1331.00		NIST
Inp	1354.00		NIST
Inp	1355.00		NIST
Inp	1354.00		NIST
Inp	1353.00		NIST
Inp	1331.00		NIST
Inp	1331.00		NIST
Inp	1356.00		NIST
Inp	1351.00		NIST
Inp	1353.00		NIST
Inp	1334.00		NIST
Inp	1354.00		NIST
Inp	1355.00		NIST
Inp	1353.00		NIST
Inp	1357.00		NIST
Inp	1332.00		NIST
Inp	1354.00		NIST
Inp	1347.00		NIST
Inp	1336.00		NIST
Inp	1333.00		NIST
Inp	1354.00		NIST
Inp	1351.00		NIST
Inp	1349.00		NIST
Inp	1335.00		NIST
Inp	1353.00		NIST
Inp	Outlier 1314.00		NIST
Inp	1357.00		NIST
Inp	1326.00		NIST
Inp	1331.00		NIST
Inp	1340.00		NIST
Inp	1357.00		NIST
Inp	1333.00		NIST
Inp	1348.00		NIST
Inp	1355.00		NIST
Inp	1349.00		NIST
Inp	1332.00		NIST
Inp	1355.00		NIST
Inp	1335.00		NIST
Inp	1338.00		NIST
Inp	1332.00		NIST
Inp	1352.00		NIST
Inp	1336.00		NIST
Inp	1349.00		NIST
Inp	1349.00		NIST
Inp	1332.00		NIST
Inp	1332.00		NIST
Inp	1338.00		NIST
Inp	1335.00		NIST
Inp	1343.00		NIST
Inp	1338.00		NIST
Inp	1333.00		NIST
Inp	1336.00		NIST
Inp	1348.00		NIST
Inp	1332.10		NIST
Inp	1333.40		NIST
Inp	1332.10		NIST
Inp	1333.70		NIST
Inp	1334.00		NIST
Inp	1336.00		NIST
Inp	1351.90		NIST
Inp	1354.00		NIST
Inp	1348.00		NIST
Inp	1353.00		NIST
Inp	1347.00		NIST
Inp	1358.00		NIST
Inp	1361.00		NIST
Inp	1355.00		NIST
Inp	1332.00		NIST
Inp	1354.00		NIST
Inp	1335.00		NIST
Inp	1349.00		NIST
Inp	1360.00		NIST
Inp	1360.00		NIST
Inp	1343.00		NIST
Inp	1333.00		NIST
Inp	1355.00		NIST
Inp	1335.00		NIST
Inp	1342.00		NIST
Inp	1361.00		NIST
Inp	1349.00		NIST
Inp	1326.00		NIST
Inp	1354.00		NIST
Inp	1332.00		NIST
Inp	1355.00		NIST
Inp	1355.00		NIST
Inp	1333.00		NIST
Inp	1363.00		NIST
Inp	1338.00		NIST
Inp	1358.00		NIST
Inp	1347.00		NIST
Inp	1352.00		NIST
Inp	1357.00		NIST
Inp	1353.00		NIST
Inp	1343.00		NIST
Inp	Outlier 1314.00		NIST
Inp	1353.00		NIST
Inp	1334.00		NIST
Inp	1344.00		NIST
Inp	1342.00		NIST
Inp	1342.00		NIST
Inp	1350.00		NIST
Inp	1354.00		NIST
Inp	1342.00		NIST
Inp	Outlier 1368.00		NIST
Inp	1330.00		NIST
Inp	1334.00		NIST
Inp	1334.00		NIST
Inp	1332.00		NIST
Inp	1341.00		NIST
Inp	1355.00		NIST
Inp	1333.00		NIST
Inp	1334.00		NIST
Inp	1353.00		NIST
Inp	1351.00		NIST
Inp	1334.00		NIST
Inp	1333.00		NIST
Inp	1335.00		NIST
Inp	1338.00		NIST
Inp	1354.00		NIST
Inp	1338.00		NIST
Inp	1355.00		NIST
Inp	1332.00		NIST
Inp	1332.00		NIST
Inp	1335.00		NIST
Inp	1336.00		NIST
Inp	1340.00		NIST
Inp	1358.00		NIST
Inp	1335.00		NIST
Inp	1335.00		NIST
Inp	1335.00		NIST
Inp	1333.00		NIST
Inp	1336.00		NIST
Inp	1339.00		NIST
Inp	1335.00		NIST
Inp	1336.00		NIST
Inp	1336.00		NIST
Inp	1336.00		NIST
Inp	1336.00		NIST
Inp	1335.00		NIST
Inp	1333.00		NIST
Inp	1334.00		NIST
Inp	1338.00		NIST
Inp	1354.00		NIST
Inp	1352.00		NIST
Inp	1353.00		NIST
Inp	1341.00		NIST
Inp	1354.00		NIST
Inp	1354.00		NIST
Inp	1348.00		NIST
Inp	1362.00		NIST
Inp	1353.00		NIST
Inp	1356.00		NIST
Inp	1353.00		NIST
Inp	1354.00		NIST
Inp	1354.00		NIST
Inp	1353.00		NIST
Inp	1353.00		NIST
Inp	1356.00		NIST
Inp	1335.00		NIST
Inp	1356.00		NIST
Inp	1334.00		NIST
Inp	1337.00		NIST
Inp	1335.00		NIST
Inp	1335.00		NIST
Inp	1351.00		NIST
Inp	1335.00		NIST
Inp	1337.00		NIST
Inp	1343.00		NIST
Inp	1354.00		NIST
Inp	1335.00		NIST
Inp	1335.00		NIST
Inp	1336.00		NIST
Inp	1347.00		NIST
Inp	1354.00		NIST
Inp	1334.00		NIST
Inp	1353.00		NIST
Inp	1357.00		NIST
Inp	1333.00		NIST
Inp	1340.00		NIST
Inp	1349.00		NIST
Inp	1332.00		NIST
Inp	1338.00		NIST
Inp	1333.40		NIST
Inp	1360.00		NIST
Inp	1335.00		NIST
Inp	1363.00		NIST
Inp	1358.00		NIST
Ip	[1610.00; 1692.00]
Ip	1671.00		NIST
Ip	1671.00		NIST
Ip	1662.00		NIST
Ip	1672.00		NIST
Ip	1645.00		NIST
Ip	1657.00		NIST
Ip	1655.00		NIST
Ip	1657.00		NIST
Ip	1662.00		NIST
Ip	1658.00		NIST
Ip	1666.00		NIST
Ip	1655.00		NIST
Ip	1658.00		NIST
Ip	Outlier 1623.00		NIST
Ip	1648.00		NIST
Ip	1662.00		NIST
Ip	1648.00		NIST
Ip	1675.00		NIST
Ip	1663.00		NIST
Ip	1658.00		NIST
Ip	1654.00		NIST
Ip	1654.00		NIST
Ip	1673.00		NIST
Ip	1668.00		NIST
Ip	1668.00		NIST
Ip	1657.00		NIST
Ip	1657.00		NIST
Ip	1657.00		NIST
Ip	1644.00		NIST
Ip	1651.00		NIST
Ip	1643.00		NIST
Ip	1660.00		NIST
Ip	1662.00		NIST
Ip	1661.60		NIST
Ip	1663.30		NIST
Ip	1661.40		NIST
Ip	1661.60		NIST
Ip	1648.00		NIST
Ip	1649.00		NIST
Ip	Outlier 1692.00		NIST
Ip	1652.00		NIST
Ip	Outlier 1610.00		NIST
Ip	1645.00		NIST
Ip	1668.00		NIST
Ip	1645.00		NIST
Ip	1633.00		NIST
Ip	1659.00		NIST
Ip	1666.00		NIST
Ip	1660.00		NIST
Ip	1662.00		NIST
Ip	1645.00		NIST
Ip	1643.00		NIST
Ip	1655.00		NIST
Ip	1669.00		NIST
Ip	1669.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1660.00		NIST
Ip	1645.00		NIST
Ip	1670.00		NIST
Ip	1665.00		NIST
Ip	1665.00		NIST
Ip	1654.00		NIST
Ip	1634.00		NIST
Ip	1655.00		NIST
Ip	1671.00		NIST
Ip	1652.00		NIST
Ip	1665.00		NIST
Ip	1649.00		NIST
Ip	1665.00		NIST
Ip	1660.00		NIST
Ip	1654.00		NIST
Ip	Outlier 1616.00		NIST
Ip	1649.00		NIST
Ip	1667.00		NIST
Ip	1671.00		NIST
Ip	1662.00		NIST
Ip	1669.00		NIST
Ip	1672.00		NIST
Ip	1671.00		NIST
Ip	1645.00		NIST
Ip	1656.00		NIST
Ip	1658.00		NIST
Ip	1664.00		NIST
Ip	1660.00		NIST
Ip	1679.00		NIST
Ip	1668.00		NIST
Ip	1645.00		NIST
Ip	1668.00		NIST
Ip	1671.00		NIST
Ip	1668.00		NIST
Ip	1645.00		NIST
Ip	1645.00		NIST
Ip	1664.00		NIST
Ip	1668.00		NIST
Ip	1660.00		NIST
Ip	1669.00		NIST
Ip	1645.00		NIST
Ip	1634.00		NIST
Ip	1649.00		NIST
Ip	1672.00		NIST
Tboil	507.66	K	Relay (1.0) Calculated Property
Tc	677.86	K	Relay (1.0) Calculated Property
Tfus	214.81	K	Relay (1.0) Calculated Property
Vc	0.658	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[67.80; 68.70]	kJ/mol	[298.15; 418.50]
ΔvapH	67.80	kJ/mol	298.15	Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
ΔvapH	68.70	kJ/mol	418.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[262.22; 616.21]	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			1.83400e+00
Coefficient B			1.11488e+00
Coefficient C			-6.23700e-04
Coefficient D			1.23200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	262.22	J/mol×K	273.00	Calculated Property
Cp,gas	323.65	J/mol×K	353.78	Calculated Property
Cp,gas	378.64	J/mol×K	434.56	Calculated Property
Cp,gas	427.59	J/mol×K	515.33	Calculated Property
Cp,gas	470.89	J/mol×K	596.11	Calculated Property
Cp,gas	508.93	J/mol×K	676.89	Calculated Property
Cp,gas	542.09	J/mol×K	757.67	Calculated Property
Cp,gas	570.76	J/mol×K	838.44	Calculated Property
Cp,gas	595.34	J/mol×K	919.22	Calculated Property
Cp,gas	616.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[382.42; 552.94]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41991e+01
Coefficient B			-4.19673e+03
Coefficient C			-8.07480e+01
Temperature range, min.			382.42
Temperature range, max.			552.94
Pvap	1.33	kPa	382.42	Calculated Property
Pvap	3.03	kPa	401.37	Calculated Property
Pvap	6.30	kPa	420.31	Calculated Property
Pvap	12.10	kPa	439.26	Calculated Property
Pvap	21.77	kPa	458.21	Calculated Property
Pvap	37.05	kPa	477.15	Calculated Property
Pvap	60.05	kPa	496.10	Calculated Property
Pvap	93.31	kPa	515.05	Calculated Property
Pvap	139.75	kPa	533.99	Calculated Property
Pvap	202.63	kPa	552.94	Calculated Property
Pvap	[0.13; 100.89]	kPa	[347.80; 490.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.91226e+01
Coefficient B			-6.57563e+03
Coefficient C			-3.67750e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			347.80
Temperature range, max.			490.00
Pvap	0.13	kPa	347.80	Calculated Property
Pvap	0.37	kPa	363.60	Calculated Property
Pvap	0.93	kPa	379.40	Calculated Property
Pvap	2.17	kPa	395.20	Calculated Property
Pvap	4.72	kPa	411.00	Calculated Property
Pvap	9.61	kPa	426.80	Calculated Property
Pvap	18.53	kPa	442.60	Calculated Property
Pvap	34.01	kPa	458.40	Calculated Property
Pvap	59.74	kPa	474.20	Calculated Property
Pvap	100.89	kPa	490.00	Calculated Property

Similar Compounds

Find more compounds similar to 6-Octen-1-ol, 3,7-dimethyl-, acetate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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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