Chemical Properties of 2-Hexynoic acid (CAS 764-33-0)

InChI

InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)

InChI Key

AKYAUBWOTZJUBI-UHFFFAOYSA-N

Formula

C6H8O2

SMILES

CCCC#CC(=O)O

Molecular Weight¹

112.13

CAS

764-33-0

Other Names

• hex-2-ynoic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[129.49; 278.53]	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			1.95920e+01
Coefficient B			4.74820e-01
Coefficient C			-2.83060e-04
Coefficient D			6.71800e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	129.49	J/mol×K	273.00	Calculated Property
Cp,gas	155.12	J/mol×K	353.78	Calculated Property
Cp,gas	177.99	J/mol×K	434.56	Calculated Property
Cp,gas	198.30	J/mol×K	515.33	Calculated Property
Cp,gas	216.28	J/mol×K	596.11	Calculated Property
Cp,gas	232.14	J/mol×K	676.89	Calculated Property
Cp,gas	246.07	J/mol×K	757.67	Calculated Property
Cp,gas	258.31	J/mol×K	838.44	Calculated Property
Cp,gas	269.06	J/mol×K	919.22	Calculated Property
Cp,gas	278.53	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.32; 203.23]	kPa	[413.15; 569.15]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57106e+01
Coefficient B			-4.97061e+03
Coefficient C			-9.10340e+01
Temperature range, min.			413.15
Temperature range, max.			569.15
Pvap	1.32	kPa	413.15	Calculated Property
Pvap	2.91	kPa	430.48	Calculated Property
Pvap	5.92	kPa	447.82	Calculated Property
Pvap	11.29	kPa	465.15	Calculated Property
Pvap	20.34	kPa	482.48	Calculated Property
Pvap	34.85	kPa	499.82	Calculated Property
Pvap	57.15	kPa	517.15	Calculated Property
Pvap	90.16	kPa	534.48	Calculated Property
Pvap	137.45	kPa	551.82	Calculated Property
Pvap	203.23	kPa	569.15	Calculated Property

Similar Compounds

Find more compounds similar to 2-Hexynoic acid.

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)
• 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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