Chemical Properties of 2-Octynoic acid (CAS 5663-96-7)

InChI

InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)

InChI Key

BQDKCWCMDBMLEH-UHFFFAOYSA-N

Formula

C8H12O2

SMILES

CCCCCC#CC(=O)O

Molecular Weight¹

140.18

CAS

5663-96-7

Other Names

• 2-Octyn-1-oic acid
• Propiolic acid, pentyl ester
• Propiolic acid, pentyl-
• m-Pentyl propiolate
• oct-2-ynoic acid

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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).
• 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).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ΔcH°liquid	-4535.90	kJ/mol	NIST
ΔfG°	-46.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-200.96	kJ/mol	Joback Calculated Property
ΔfH°liquid	[-327.20; 367.00]	kJ/mol
ΔfH°liquid	-327.20 ± 4.00	kJ/mol	NIST
ΔfH°liquid	367.00	kJ/mol	NIST
ΔfusH°	25.29	kJ/mol	Joback Calculated Property
ΔvapH°	58.98	kJ/mol	Joback Calculated Property
log10WS	-2.06		Crippen Calculated Property
logPoct/wat	1.655		Crippen Calculated Property
McVol	122.420	ml/mol	McGowan Calculated Property
Pc	3581.35	kPa	Joback Calculated Property
Tboil	537.49	K	Joback Calculated Property
Tc	726.10	K	Joback Calculated Property
Tfus	276.15 ± 2.00	K	NIST
Vc	0.470	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[273.36; 325.93]	J/mol×K	[537.49; 726.10]
Cp,gas	273.36	J/mol×K	537.49	Joback Calculated Property
Cp,gas	283.18	J/mol×K	568.92	Joback Calculated Property
Cp,gas	292.56	J/mol×K	600.36	Joback Calculated Property
Cp,gas	301.52	J/mol×K	631.79	Joback Calculated Property
Cp,gas	310.05	J/mol×K	663.23	Joback Calculated Property
Cp,gas	318.19	J/mol×K	694.66	Joback Calculated Property
Cp,gas	325.93	J/mol×K	726.10	Joback Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.31; 203.95]	kPa	[405.15; 559.15]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.57073e+01
Coefficient B			-4.89147e+03
Coefficient C			-8.83370e+01
Temperature range, min.			405.15
Temperature range, max.			559.15
Pvap	1.31	kPa	405.15	Calculated Property
Pvap	2.88	kPa	422.26	Calculated Property
Pvap	5.89	kPa	439.37	Calculated Property
Pvap	11.25	kPa	456.48	Calculated Property
Pvap	20.30	kPa	473.59	Calculated Property
Pvap	34.83	kPa	490.71	Calculated Property
Pvap	57.20	kPa	507.82	Calculated Property
Pvap	90.33	kPa	524.93	Calculated Property
Pvap	137.83	kPa	542.04	Calculated Property
Pvap	203.95	kPa	559.15	Calculated Property

Similar Compounds

Find more compounds similar to 2-Octynoic acid.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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