Chemical Properties of 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl- (CAS 7212-44-4)

InChI

InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3

InChI Key

FQTLCLSUCSAZDY-UHFFFAOYSA-N

Formula

C15H26O

SMILES

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

Molecular Weight¹

222.37

CAS

7212-44-4

Other Names

• Nerolidol
• 3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
• 3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
• 3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene
• (.+/-.)-Nerolidol
• 3,7,11-Trimethyl-1,6,10-dodecatriene-3-ol
• FCI 119b
• 3,7,11-trimethyl-1,6,10-dodecatrien-3-ol (nerolidol)
• 3,7,11-trimethyldodeca-1,6,10-trien-3-ol,mixed isomers

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	27.78	kJ/mol	Joback Calculated Property
ΔvapH°	80.16	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.65		Relay (1.0) Calculated Property
logPoct/wat	4.396		Crippen Calculated Property
McVol	215.180	ml/mol	McGowan Calculated Property
Inp	[1514.00; 1608.00]
Inp	1562.00		NIST
Inp	1566.00		NIST
Inp	1562.00		NIST
Inp	1570.00		NIST
Inp	1563.00		NIST
Inp	1539.00		NIST
Inp	1539.00		NIST
Inp	1565.00		NIST
Inp	1555.00		NIST
Inp	1555.00		NIST
Inp	1550.00		NIST
Inp	1552.00		NIST
Inp	1551.00		NIST
Inp	1552.00		NIST
Inp	1551.00		NIST
Inp	1550.00		NIST
Inp	1553.00		NIST
Inp	1565.00		NIST
Inp	1564.00		NIST
Inp	Outlier 1583.00		NIST
Inp	Outlier 1583.00		NIST
Inp	1571.00		NIST
Inp	1565.60		NIST
Inp	1568.00		NIST
Inp	1545.00		NIST
Inp	1572.50		NIST
Inp	1567.70		NIST
Inp	1568.90		NIST
Inp	1562.00		NIST
Inp	1568.00		NIST
Inp	1574.00		NIST
Inp	1565.00		NIST
Inp	1573.00		NIST
Inp	1562.00		NIST
Inp	1547.00		NIST
Inp	1538.00		NIST
Inp	1564.00		NIST
Inp	1562.00		NIST
Inp	1565.00		NIST
Inp	1564.00		NIST
Inp	1552.00		NIST
Inp	1561.00		NIST
Inp	1564.00		NIST
Inp	1560.00		NIST
Inp	1554.00		NIST
Inp	1533.00		NIST
Inp	1561.00		NIST
Inp	1575.00		NIST
Inp	1541.00		NIST
Inp	1566.00		NIST
Inp	1562.00		NIST
Inp	1548.00		NIST
Inp	1551.00		NIST
Inp	1545.00		NIST
Inp	1546.00		NIST
Inp	1544.00		NIST
Inp	1559.00		NIST
Inp	1539.00		NIST
Inp	1563.00		NIST
Inp	1550.00		NIST
Inp	1569.00		NIST
Inp	Outlier 1520.00		NIST
Inp	1570.00		NIST
Inp	Outlier 1608.00		NIST
Inp	1574.00		NIST
Inp	1544.00		NIST
Inp	1566.00		NIST
Inp	1578.00		NIST
Inp	1556.00		NIST
Inp	1545.00		NIST
Inp	1548.00		NIST
Inp	1544.00		NIST
Inp	1560.00		NIST
Inp	1567.00		NIST
Inp	1570.00		NIST
Inp	1548.00		NIST
Inp	1582.00		NIST
Inp	1559.00		NIST
Inp	1567.00		NIST
Inp	1558.00		NIST
Inp	1566.00		NIST
Inp	1564.00		NIST
Inp	1569.00		NIST
Inp	1561.00		NIST
Inp	1540.00		NIST
Inp	1564.00		NIST
Inp	1561.00		NIST
Inp	1553.00		NIST
Inp	1555.00		NIST
Inp	Outlier 1527.00		NIST
Inp	1564.00		NIST
Inp	1533.00		NIST
Inp	1553.00		NIST
Inp	1563.00		NIST
Inp	1559.00		NIST
Inp	1555.00		NIST
Inp	1548.00		NIST
Inp	1548.00		NIST
Inp	1548.00		NIST
Inp	1543.00		NIST
Inp	1553.00		NIST
Inp	1554.00		NIST
Inp	1550.00		NIST
Inp	1552.00		NIST
Inp	1554.00		NIST
Inp	1578.00		NIST
Inp	1548.00		NIST
Inp	1551.00		NIST
Inp	Outlier 1525.00		NIST
Inp	1550.00		NIST
Inp	1551.00		NIST
Inp	1551.00		NIST
Inp	1551.00		NIST
Inp	1551.00		NIST
Inp	1556.00		NIST
Inp	1568.00		NIST
Inp	Outlier 1514.00		NIST
Inp	1558.00		NIST
Inp	1541.00		NIST
Inp	Outlier 1530.00		NIST
Inp	1560.00		NIST
Inp	1561.00		NIST
Inp	1564.00		NIST
Inp	1564.00		NIST
Inp	1565.00		NIST
Inp	1565.00		NIST
Inp	1545.00		NIST
Inp	1562.00		NIST
Inp	1553.00		NIST
Inp	1564.00		NIST
Inp	1539.00		NIST
Inp	1551.00		NIST
Inp	1553.00		NIST
Inp	1547.00		NIST
Inp	1570.00		NIST
Inp	1578.00		NIST
Inp	1560.00		NIST
Inp	1559.00		NIST
Inp	1569.00		NIST
Inp	1553.00		NIST
Inp	1548.00		NIST
Inp	1550.00		NIST
Inp	1551.00		NIST
Inp	Outlier 1520.00		NIST
Inp	1556.00		NIST
Inp	Outlier 1530.00		NIST
Inp	1565.00		NIST
Inp	1564.00		NIST
Ip	[1990.00; 2065.00]
Ip	1991.00		NIST
Ip	2030.00		NIST
Ip	2053.00		NIST
Ip	2053.00		NIST
Ip	2009.00		NIST
Ip	2000.00		NIST
Ip	2000.00		NIST
Ip	2021.00		NIST
Ip	2020.00		NIST
Ip	2050.00		NIST
Ip	2046.00		NIST
Ip	2050.00		NIST
Ip	2039.00		NIST
Ip	2037.00		NIST
Ip	2024.00		NIST
Ip	2033.00		NIST
Ip	2031.00		NIST
Ip	2057.00		NIST
Ip	1991.00		NIST
Ip	1991.00		NIST
Ip	2003.00		NIST
Ip	2003.00		NIST
Ip	2056.00		NIST
Ip	2041.00		NIST
Ip	2044.00		NIST
Ip	2034.00		NIST
Ip	2035.00		NIST
Ip	2008.00		NIST
Ip	2050.00		NIST
Ip	2050.00		NIST
Ip	2030.00		NIST
Ip	2052.00		NIST
Ip	2012.00		NIST
Ip	2045.00		NIST
Ip	1999.00		NIST
Ip	2034.00		NIST
Ip	2049.00		NIST
Ip	2048.00		NIST
Ip	2037.00		NIST
Ip	2039.00		NIST
Ip	2003.00		NIST
Ip	2003.00		NIST
Ip	2047.00		NIST
Ip	2043.00		NIST
Ip	2025.00		NIST
Ip	2002.00		NIST
Ip	1990.00		NIST
Ip	2047.00		NIST
Ip	2031.00		NIST
Ip	2041.00		NIST
Ip	2044.00		NIST
Ip	2043.00		NIST
Ip	1991.00		NIST
Ip	2003.00		NIST
Ip	2005.00		NIST
Ip	1991.00		NIST
Ip	2005.00		NIST
Ip	2056.00		NIST
Ip	2034.00		NIST
Ip	2065.00		NIST
Ip	2039.00		NIST
Ip	2014.00		NIST
Ip	2042.00		NIST
Ip	2027.00		NIST
Ip	2044.00		NIST
Ip	2034.00		NIST
Ip	2025.00		NIST
Ip	2020.00		NIST
Ip	2033.00		NIST
Ip	2037.00		NIST
Ip	2000.00		NIST
Ip	2020.00		NIST
Ip	2065.00		NIST
Ip	2044.00		NIST
Ip	2037.00		NIST
Ip	1991.00		NIST
Ip	2000.00		NIST
Ip	2050.00		NIST
Ip	2024.00		NIST
Tboil	549.98	K	Relay (1.0) Calculated Property
Tfus	269.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[386.00; 387.20]	K	[0.10; 0.10]
Tboilr	387.20	K	0.10	NIST
Tboilr	386.00 ± 1.00	K	0.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[297.22; 723.11]	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			-6.06660e+01
Coefficient B			1.60848e+00
Coefficient C			-1.18950e-03
Coefficient D			3.64800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	297.22	J/mol×K	273.00	Calculated Property
Cp,gas	375.65	J/mol×K	353.78	Calculated Property
Cp,gas	443.62	J/mol×K	434.56	Calculated Property
Cp,gas	502.27	J/mol×K	515.33	Calculated Property
Cp,gas	552.75	J/mol×K	596.11	Calculated Property
Cp,gas	596.23	J/mol×K	676.89	Calculated Property
Cp,gas	633.85	J/mol×K	757.67	Calculated Property
Cp,gas	666.77	J/mol×K	838.44	Calculated Property
Cp,gas	696.14	J/mol×K	919.22	Calculated Property
Cp,gas	723.11	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-.

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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