Chemical Properties of ISOPHYTOL

InChI

InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3

InChI Key

KEVYVLWNCKMXJX-UHFFFAOYSA-N

Formula

C20H40O

SMILES

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

Molecular Weight¹

296.54

Other Names

• 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-
• Hexadec-1-en-3-ol, 3,7,11,15-tetramethyl-
• 1-Hexadecene-3-ol, 3,7,11,15-tetramethyl
• NSC 93744
• 3,7,11,15-Tetramethylhexadec-1-en-3-ol
• 2,6,10,14-Tetramethylhexadec-15-en-14-ol
• 3,7,11,15-Tetramethyl-1-hexadecen-3-ol

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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	0.8863		Relay (1.0) Calculated Property
ΔfusH°	32.38	kJ/mol	Joback Calculated Property
ΔvapH°	99.54	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.40		Relay (1.0) Calculated Property
logPoct/wat	6.362		Crippen Calculated Property
McVol	294.230	ml/mol	McGowan Calculated Property
Pc	1140.57	kPa	Joback Calculated Property
Inp	[1920.00; 1959.00]
Inp	1949.00		NIST
Inp	1950.00		NIST
Inp	Outlier 1922.00		NIST
Inp	1932.00		NIST
Inp	1950.00		NIST
Inp	1943.00		NIST
Inp	1938.00		NIST
Inp	1950.00		NIST
Inp	1942.00		NIST
Inp	1956.00		NIST
Inp	1942.00		NIST
Inp	Outlier 1920.00		NIST
Inp	1956.00		NIST
Inp	1944.00		NIST
Inp	1949.00		NIST
Inp	1947.00		NIST
Inp	1949.00		NIST
Inp	1949.00		NIST
Inp	1948.60		NIST
Inp	1939.00		NIST
Inp	1939.00		NIST
Inp	1949.00		NIST
Inp	1949.00		NIST
Inp	1949.00		NIST
Inp	1938.00		NIST
Inp	1943.00		NIST
Inp	1950.00		NIST
Inp	1949.00		NIST
Inp	1943.00		NIST
Inp	1956.00		NIST
Inp	1949.00		NIST
Inp	1946.00		NIST
Inp	1940.00		NIST
Inp	1951.00		NIST
Inp	1950.00		NIST
Inp	1950.00		NIST
Inp	1938.00		NIST
Inp	1954.00		NIST
Inp	1945.00		NIST
Inp	1943.00		NIST
Inp	Outlier 1922.00		NIST
Inp	1947.00		NIST
Inp	1948.00		NIST
Inp	1950.00		NIST
Inp	1945.00		NIST
Inp	1932.00		NIST
Inp	1945.00		NIST
Inp	1946.00		NIST
Inp	1944.00		NIST
Inp	1949.00		NIST
Inp	1950.00		NIST
Inp	1950.00		NIST
Inp	1945.00		NIST
Inp	1959.00		NIST
Inp	1944.00		NIST
Inp	1943.00		NIST
Inp	1950.00		NIST
Inp	1947.00		NIST
Inp	1943.00		NIST
Inp	Outlier 1930.00		NIST
Inp	1938.00		NIST
Inp	1948.00		NIST
Inp	1940.00		NIST
Inp	1948.00		NIST
Inp	1950.00		NIST
Inp	1950.00		NIST
Inp	1947.00		NIST
Inp	1948.00		NIST
Inp	1944.00		NIST
Inp	1944.00		NIST
Inp	1939.00		NIST
Inp	1950.00		NIST
Inp	1945.00		NIST
Inp	1942.00		NIST
Inp	1950.00		NIST
Inp	1943.00		NIST
Inp	1950.00		NIST
Inp	1943.00		NIST
Inp	1950.00		NIST
Inp	1949.00		NIST
Inp	1948.00		NIST
Inp	1947.00		NIST
Ip	[2278.00; 2327.00]
Ip	2282.00		NIST
Ip	2316.00		NIST
Ip	2278.00		NIST
Ip	2286.00		NIST
Ip	Outlier 2327.00		NIST
Ip	2299.00		NIST
Ip	2296.00		NIST
Ip	2296.00		NIST
Ip	2296.00		NIST
Ip	2296.00		NIST
Ip	2282.00		NIST
Tboil	600.45	K	Relay (1.0) Calculated Property
Tc	766.51	K	Relay (1.0) Calculated Property
Tfus	274.64	K	Relay (1.0) Calculated Property
Vc	1.081	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, 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	[430.05; 1044.39]	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			-4.25110e+01
Coefficient B			2.06140e+00
Coefficient C			-1.29890e-03
Coefficient D			3.24400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	430.05	J/mol×K	273.00	Calculated Property
Cp,gas	538.56	J/mol×K	353.78	Calculated Property
Cp,gas	634.62	J/mol×K	434.56	Calculated Property
Cp,gas	719.25	J/mol×K	515.33	Calculated Property
Cp,gas	793.47	J/mol×K	596.11	Calculated Property
Cp,gas	858.31	J/mol×K	676.89	Calculated Property
Cp,gas	914.79	J/mol×K	757.67	Calculated Property
Cp,gas	963.95	J/mol×K	838.44	Calculated Property
Cp,gas	1006.81	J/mol×K	919.22	Calculated Property
Cp,gas	1044.39	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0150671; 0.0000331]	Pa×s	[331.64; 641.51]	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			-1.68658e+01
Coefficient B			4.20207e+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.			331.64
Temperature range, max.			641.51
η	0.0150671	Pa×s	331.64	Calculated Property
η	0.0045759	Pa×s	366.07	Calculated Property
η	0.0017057	Pa×s	400.50	Calculated Property
η	0.0007433	Pa×s	434.93	Calculated Property
η	0.0003659	Pa×s	469.36	Calculated Property
η	0.0001985	Pa×s	503.79	Calculated Property
η	0.0001164	Pa×s	538.22	Calculated Property
η	0.0000728	Pa×s	572.65	Calculated Property
η	0.0000480	Pa×s	607.08	Calculated Property
η	0.0000331	Pa×s	641.51	Calculated Property

Similar Compounds

Find more compounds similar to ISOPHYTOL.

Sources

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

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