Chemical Properties of 2-Pentadecanone, 6,10,14-trimethyl- (CAS 502-69-2)

InChI

InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3

InChI Key

WHWDWIHXSPCOKZ-UHFFFAOYSA-N

Formula

C18H36O

SMILES

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

Molecular Weight¹

268.48

CAS

502-69-2

Other Names

• 6,10,14-Trimethyl-2-pentadecanone
• 6,10,14-Trimethylpentadecan-2-one
• Hexahydrofarnesyl acetone
• Perhydrofarnesyl acetone
• (+/-)-Phytone
• 6,10,14-Trimethylpentadecan-2-one (hexahydrofarnesylacetone)
• 6,10,14-trimethylpentadecanone
• Protein hydrolyzates, soya
• hydrolyzed soy protein
• phytone
• 6,10,14-pentadecanone

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• 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	0.7333		Relay (1.0) Calculated Property
ΔcH°liquid	[-11602.00; -11596.70]	kJ/mol
ΔcH°liquid	-11602.00 ± 5.20	kJ/mol	NIST
ΔcH°liquid	-11596.70	kJ/mol	NIST
ΔfH°gas	-603.16	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	[-631.40; -626.10]	kJ/mol
ΔfH°liquid	-626.10 ± 2.30	kJ/mol	NIST
ΔfH°liquid	-631.40 ± 9.20	kJ/mol	NIST
ΔfusH°	33.41	kJ/mol	Joback Calculated Property
ΔvapH°	88.33	kJ/mol	Relay (1.0) Calculated Property
IE	9.20	eV	Relay (1.0) Calculated Property
log10WS	-6.29		Relay (1.0) Calculated Property
logPoct/wat	6.015		Crippen Calculated Property
McVol	266.050	ml/mol	McGowan Calculated Property
Pc	1223.41	kPa	Joback Calculated Property
Inp	[271.30; 1868.81]
Inp	1834.00		NIST
Inp	1833.00		NIST
Inp	1845.00		NIST
Inp	1838.00		NIST
Inp	1827.00		NIST
Inp	1856.00		NIST
Inp	1846.00		NIST
Inp	1845.00		NIST
Inp	1847.00		NIST
Inp	1842.00		NIST
Inp	1838.00		NIST
Inp	1843.00		NIST
Inp	1843.00		NIST
Inp	1847.00		NIST
Inp	1845.00		NIST
Inp	1850.00		NIST
Inp	1842.00		NIST
Inp	1858.00		NIST
Inp	1849.00		NIST
Inp	1845.00		NIST
Inp	1843.00		NIST
Inp	1849.00		NIST
Inp	1842.00		NIST
Inp	1847.00		NIST
Inp	1845.60		NIST
Inp	1855.00		NIST
Inp	1846.00		NIST
Inp	1817.00		NIST
Inp	1843.00		NIST
Inp	1843.00		NIST
Inp	1845.00		NIST
Inp	1835.00		NIST
Inp	1846.00		NIST
Inp	1847.90		NIST
Inp	1848.90		NIST
Inp	1845.00		NIST
Inp	1843.00		NIST
Inp	1843.00		NIST
Inp	1843.00		NIST
Inp	1848.00		NIST
Inp	1845.00		NIST
Inp	1847.00		NIST
Inp	1845.00		NIST
Inp	1828.00		NIST
Inp	1850.00		NIST
Inp	1844.00		NIST
Inp	1845.00		NIST
Inp	1848.00		NIST
Inp	1855.00		NIST
Inp	1845.00		NIST
Inp	1848.00		NIST
Inp	1845.00		NIST
Inp	1868.81		NIST
Inp	1846.00		NIST
Inp	1846.00		NIST
Inp	1846.00		NIST
Inp	1835.00		NIST
Inp	1822.00		NIST
Inp	1851.00		NIST
Inp	1848.00		NIST
Inp	1846.00		NIST
Inp	1843.00		NIST
Inp	1848.00		NIST
Inp	1848.00		NIST
Inp	1847.00		NIST
Inp	1846.00		NIST
Inp	1841.00		NIST
Inp	1868.00		NIST
Inp	1845.00		NIST
Inp	1837.00		NIST
Inp	1836.00		NIST
Inp	1840.00		NIST
Inp	1842.00		NIST
Inp	1833.00		NIST
Inp	1833.00		NIST
Inp	1837.00		NIST
Inp	1847.00		NIST
Inp	1847.00		NIST
Inp	1853.00		NIST
Inp	1824.00		NIST
Inp	1846.00		NIST
Inp	1845.00		NIST
Inp	1824.00		NIST
Inp	1844.00		NIST
Inp	1854.00		NIST
Inp	1846.00		NIST
Inp	1847.00		NIST
Inp	1825.00		NIST
Inp	1830.00		NIST
Inp	1847.00		NIST
Inp	1848.50		NIST
Inp	1836.00		NIST
Inp	1838.00		NIST
Inp	1847.00		NIST
Inp	1823.00		NIST
Inp	1846.00		NIST
Inp	1846.00		NIST
Inp	1823.00		NIST
Inp	1843.00		NIST
Inp	1846.00		NIST
Inp	1846.00		NIST
Inp	1823.00		NIST
Inp	1845.00		NIST
Inp	1849.00		NIST
Inp	1843.00		NIST
Inp	1829.00		NIST
Inp	1845.00		NIST
Inp	1813.00		NIST
Inp	1815.00		NIST
Inp	1823.00		NIST
Inp	1836.00		NIST
Inp	1833.00		NIST
Inp	1824.00		NIST
Inp	1833.00		NIST
Inp	1836.00		NIST
Inp	1850.00		NIST
Inp	1833.00		NIST
Inp	1846.00		NIST
Inp	1828.00		NIST
Inp	1841.00		NIST
Inp	1847.00		NIST
Inp	1840.00		NIST
Inp	1843.00		NIST
Inp	1841.00		NIST
Inp	1835.00		NIST
Inp	1835.00		NIST
Inp	1851.00		NIST
Inp	1860.00		NIST
Inp	1860.00		NIST
Inp	1848.00		NIST
Inp	1835.00		NIST
Inp	1868.00		NIST
Inp	1835.00		NIST
Inp	1847.00		NIST
Inp	1850.00		NIST
Inp	1835.00		NIST
Inp	1845.00		NIST
Inp	1832.00		NIST
Inp	1846.00		NIST
Inp	Outlier 271.30		NIST
Inp	Outlier 271.30		NIST
Inp	1846.70		NIST
Inp	1844.00		NIST
Inp	1845.00		NIST
Inp	1847.00		NIST
Inp	1836.00		NIST
Inp	1844.00		NIST
Inp	1798.00		NIST
Inp	1830.00		NIST
Inp	1846.00		NIST
Inp	1845.00		NIST
Inp	1848.00		NIST
Inp	1848.00		NIST
Inp	1843.00		NIST
Inp	1801.00		NIST
Inp	1830.00		NIST
Inp	1801.00		NIST
Inp	1836.00		NIST
Inp	1847.00		NIST
Inp	1855.00		NIST
Inp	1864.00		NIST
Inp	1842.00		NIST
Inp	1809.00		NIST
Inp	1843.00		NIST
Inp	1837.00		NIST
Inp	1847.00		NIST
Inp	1842.00		NIST
Inp	1835.00		NIST
Inp	1843.00		NIST
Inp	1836.00		NIST
Inp	1844.00		NIST
Inp	1798.00		NIST
Inp	1848.00		NIST
Inp	1836.00		NIST
Inp	1846.70		NIST
Inp	1845.00		NIST
Inp	1833.00		NIST
Inp	1853.00		NIST
Inp	1830.00		NIST
Inp	1847.00		NIST
Inp	1843.00		NIST
Inp	1849.00		NIST
Inp	1815.00		NIST
Inp	1828.00		NIST
Inp	1827.00		NIST
Inp	1841.00		NIST
Inp	1835.00		NIST
Inp	1850.00		NIST
Inp	1858.00		NIST
Inp	1842.00		NIST
Inp	1817.00		NIST
Inp	1846.00		NIST
Inp	1868.81		NIST
Inp	1822.00		NIST
Inp	1834.00		NIST
Ip	[2089.00; 2150.00]
Ip	Outlier 2096.00		NIST
Ip	Outlier 2096.00		NIST
Ip	2118.00		NIST
Ip	2118.00		NIST
Ip	2110.00		NIST
Ip	Outlier 2096.00		NIST
Ip	2129.00		NIST
Ip	2131.00		NIST
Ip	2118.00		NIST
Ip	2130.00		NIST
Ip	2106.00		NIST
Ip	2134.00		NIST
Ip	2131.00		NIST
Ip	Outlier 2150.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	Outlier 2089.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2118.00		NIST
Ip	2126.00		NIST
Ip	2128.00		NIST
Ip	2118.00		NIST
Ip	2125.00		NIST
Ip	2129.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2110.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2131.00		NIST
Ip	2114.00		NIST
Ip	2125.00		NIST
Ip	2129.00		NIST
Ip	2134.00		NIST
Ip	2131.00		NIST
Ip	2110.00		NIST
Ip	Outlier 2096.00		NIST
Tboil	578.51	K	Relay (1.0) Calculated Property
Tc	755.47	K	Relay (1.0) Calculated Property
Tfus	264.44	K	Relay (1.0) Calculated Property
Vc	0.980	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[387.31; 938.60]	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			-1.11610e+01
Coefficient B			1.70360e+00
Coefficient C			-9.46300e-04
Coefficient D			1.92460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	387.31	J/mol×K	273.00	Calculated Property
Cp,gas	481.62	J/mol×K	353.78	Calculated Property
Cp,gas	566.24	J/mol×K	434.56	Calculated Property
Cp,gas	641.79	J/mol×K	515.33	Calculated Property
Cp,gas	708.88	J/mol×K	596.11	Calculated Property
Cp,gas	768.10	J/mol×K	676.89	Calculated Property
Cp,gas	820.08	J/mol×K	757.67	Calculated Property
Cp,gas	865.41	J/mol×K	838.44	Calculated Property
Cp,gas	904.72	J/mol×K	919.22	Calculated Property
Cp,gas	938.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0079383; 0.0001585]	Pa×s	[297.55; 586.21]	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			-1.27842e+01
Coefficient B			2.36497e+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.			297.55
Temperature range, max.			586.21
η	0.0079383	Pa×s	297.55	Calculated Property
η	0.0036631	Pa×s	329.62	Calculated Property
η	0.0019388	Pa×s	361.70	Calculated Property
η	0.0011383	Pa×s	393.77	Calculated Property
η	0.0007241	Pa×s	425.84	Calculated Property
η	0.0004907	Pa×s	457.92	Calculated Property
η	0.0003500	Pa×s	489.99	Calculated Property
η	0.0002602	Pa×s	522.07	Calculated Property
η	0.0002002	Pa×s	554.14	Calculated Property
η	0.0001585	Pa×s	586.21	Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentadecanone, 6,10,14-trimethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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