Chemical Properties of 1-Hexadecyn-3-ol, 3,7,11,15-tetramethyl- (CAS 29171-23-1)

InChI

InChI=1S/C20H38O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h1,17-19,21H,8-16H2,2-6H3

InChI Key

MULUCORRSAVKOA-UHFFFAOYSA-N

Formula

C20H38O

SMILES

C#CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C

Molecular Weight¹

294.52

CAS

29171-23-1

Other Names

• Hexadec-1-yn-3-ol, 3,7,11,15-tetramethyl-
• 3,7,11,15-Tetramethyl-1-hexadecyn-3-ol
• 1-Hexadodecyn-3-ol, 3,7,11,15-trimethyl-
• 3,7,11,15-tetramethylhexadec-1-yn-3-ol

• 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).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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 : 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	0.8362		Relay (... Calculated Property
ΔcH°liquid	[-12870.00; -12860.00]	kJ/mol
ΔcH°liquid	-12860.00 ± 4.50	kJ/mol	NIST
ΔcH°liquid	-12869.90	kJ/mol	NIST
ΔcH°liquid	-12870.00 ± 14.00	kJ/mol	NIST
ΔfG°	199.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-436.47	kJ/mol	Relay (... Calculated Property
ΔfH°liquid	[-441.10; -431.00]	kJ/mol
ΔfH°liquid	-441.10 ± 1.20	kJ/mol	NIST
ΔfH°liquid	-431.00 ± 14.00	kJ/mol	NIST
ΔfH°liquid	-431.00 ± 14.00	kJ/mol	NIST
ΔfusH°	36.64	kJ/mol	Joback Calculated Property
ΔvapH°	105.40	kJ/mol	Relay (... Calculated Property
IE	9.66	eV	Relay (... Calculated Property
log10WS	-6.73		Relay (... Calculated Property
logPoct/wat	5.810		Crippen Calculated Property
McVol	289.930	ml/mol	McGowan Calculated Property
Pc	1226.84	kPa	Joback Calculated Property
I	[2319.00; 2319.00]
I	2319.00		NIST
I	2319.00		NIST
Tboil	592.66	K	Relay (... Calculated Property
Tc	768.32	K	Relay (... Calculated Property
Tfus	283.74	K	Relay (... Calculated Property
Vc	1.050	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[876.98; 975.94]	J/mol×K	[734.75; 912.38]
Cp,gas	876.98	J/mol×K	734.75	Joback Calculated Property
Cp,gas	895.61	J/mol×K	764.35	Joback Calculated Property
Cp,gas	913.32	J/mol×K	793.96	Joback Calculated Property
Cp,gas	930.15	J/mol×K	823.56	Joback Calculated Property
Cp,gas	946.17	J/mol×K	853.17	Joback Calculated Property
Cp,gas	961.42	J/mol×K	882.77	Joback Calculated Property
Cp,gas	975.94	J/mol×K	912.38	Joback Calculated Property
Cp,liquid	712.70	J/mol×K	293.85	NIST
ΔvapH	43.80 ± 1.90	kJ/mol	430.00	NIST

Similar Compounds

Find more compounds similar to 1-Hexadecyn-3-ol, 3,7,11,15-tetramethyl-.

Sources

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

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