Chemical Properties of 3-Octanol, 3,7-dimethyl- (CAS 78-69-3)

InChI

InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3

InChI Key

DLHQZZUEERVIGQ-UHFFFAOYSA-N

Formula

C10H22O

SMILES

CCC(C)(O)CCCC(C)C

Molecular Weight¹

158.28

CAS

78-69-3

Other Names

• 2,6-Dimethyl-6-octanol
• 3,7-Dimethyl-3-octanol
• 3,7-Dimethyloctan-3-ol
• 3,7-Dimethyloctanol-3
• Dihydrolinalool
• Linalool tetrahydride
• NSC 128151
• Tetrahydrolinalool

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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	0.6523		Relay (1.0) Calculated Property
ΔfG°	-103.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-452.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.81	kJ/mol	Joback Calculated Property
ΔvapH°	69.03	kJ/mol	Relay (1.0) Calculated Property
IE	9.48	eV	Relay (1.0) Calculated Property
log10WS	-2.60		Relay (1.0) Calculated Property
logPoct/wat	2.974		Crippen Calculated Property
McVol	157.630	ml/mol	McGowan Calculated Property
Pc	2358.78	kPa	Joback Calculated Property
Inp	[1076.00; 1134.00]
Inp	1089.00		NIST
Inp	1088.90		NIST
Inp	1098.00		NIST
Inp	1076.00		NIST
Inp	1091.00		NIST
Inp	1097.00		NIST
Inp	1097.00		NIST
Inp	1098.00		NIST
Inp	1130.00		NIST
Inp	1086.00		NIST
Inp	1131.00		NIST
Inp	Outlier 1134.00		NIST
Inp	Outlier 1134.00		NIST
Inp	1087.00		NIST
Inp	1089.00		NIST
Inp	1091.00		NIST
Inp	1088.00		NIST
Inp	1097.00		NIST
Inp	1098.00		NIST
Inp	1089.00		NIST
Ip	[1394.00; 1431.00]
Ip	1402.00		NIST
Ip	Outlier 1431.00		NIST
Ip	1412.00		NIST
Ip	1414.00		NIST
Ip	1420.00		NIST
Ip	1398.00		NIST
Ip	1394.00		NIST
Ip	1397.00		NIST
Ip	1397.00		NIST
Ip	1397.00		NIST
Ip	1402.00		NIST
Ip	1398.00		NIST
Tboil	468.00 ± 8.00	K	NIST
Tc	644.05	K	Relay (1.0) Calculated Property
Tfus	304.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.584	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[228.35; 555.91]	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			-2.70660e+01
Coefficient B			1.11958e+00
Coefficient C			-7.25600e-04
Coefficient D			1.89000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	228.35	J/mol×K	273.00	Calculated Property
Cp,gas	286.57	J/mol×K	353.78	Calculated Property
Cp,gas	337.94	J/mol×K	434.56	Calculated Property
Cp,gas	383.06	J/mol×K	515.33	Calculated Property
Cp,gas	422.52	J/mol×K	596.11	Calculated Property
Cp,gas	456.93	J/mol×K	676.89	Calculated Property
Cp,gas	486.87	J/mol×K	757.67	Calculated Property
Cp,gas	512.95	J/mol×K	838.44	Calculated Property
Cp,gas	535.77	J/mol×K	919.22	Calculated Property
Cp,gas	555.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0090530; 0.0001818]	Pa×s	[304.65; 480.75]	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			-1.53726e+01
Coefficient B			3.24999e+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.			304.65
Temperature range, max.			480.75
η	0.0090530	Pa×s	304.65	Calculated Property
η	0.0047553	Pa×s	324.22	Calculated Property
η	0.0026878	Pa×s	343.78	Calculated Property
η	0.0016155	Pa×s	363.35	Calculated Property
η	0.0010228	Pa×s	382.92	Calculated Property
η	0.0006770	Pa×s	402.49	Calculated Property
η	0.0004656	Pa×s	422.05	Calculated Property
η	0.0003310	Pa×s	441.62	Calculated Property
η	0.0002422	Pa×s	461.19	Calculated Property
η	0.0001818	Pa×s	480.75	Calculated Property

Similar Compounds

Find more compounds similar to 3-Octanol, 3,7-dimethyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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