Chemical Properties of 3-Methyl-1-hexyn-3-ol (CAS 4339-05-3)

InChI

InChI=1S/C7H12O/c1-4-6-7(3,8)5-2/h2,8H,4,6H2,1,3H3

InChI Key

DTGUZRPEDLHAAO-UHFFFAOYSA-N

Formula

C7H12O

SMILES

C#CC(C)(O)CCC

Molecular Weight¹

112.17

CAS

4339-05-3

Other Names

• 3-Methyl-1-hexyne-3-ol
• 3-Methyl-hexin-(1)-ol-(3)
• Methylpropylethynylcarbinol

• 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).
• 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_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[153.84; 342.92]	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			-8.87800e+00
Coefficient B			7.34740e-01
Coefficient C			-5.55130e-04
Coefficient D			1.72190e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	153.84	J/mol×K	273.00	Calculated Property
Cp,gas	189.20	J/mol×K	353.78	Calculated Property
Cp,gas	219.71	J/mol×K	434.56	Calculated Property
Cp,gas	245.90	J/mol×K	515.33	Calculated Property
Cp,gas	268.32	J/mol×K	596.11	Calculated Property
Cp,gas	287.51	J/mol×K	676.89	Calculated Property
Cp,gas	304.03	J/mol×K	757.67	Calculated Property
Cp,gas	318.40	J/mol×K	838.44	Calculated Property
Cp,gas	331.19	J/mol×K	919.22	Calculated Property
Cp,gas	342.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.37; 205.44]	kPa	[315.15; 432.15]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64653e+01
Coefficient B			-4.20115e+03
Coefficient C			-5.50330e+01
Temperature range, min.			315.15
Temperature range, max.			432.15
Pvap	1.37	kPa	315.15	Calculated Property
Pvap	2.95	kPa	328.15	Calculated Property
Pvap	5.94	kPa	341.15	Calculated Property
Pvap	11.25	kPa	354.15	Calculated Property
Pvap	20.19	kPa	367.15	Calculated Property
Pvap	34.58	kPa	380.15	Calculated Property
Pvap	56.84	kPa	393.15	Calculated Property
Pvap	90.04	kPa	406.15	Calculated Property
Pvap	138.02	kPa	419.15	Calculated Property
Pvap	205.44	kPa	432.15	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methyl-1-hexyn-3-ol.

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
• The Yaws Handbook of Vapor Pressure

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