Chemical Properties of 2-Propyn-1-ol, acetate (CAS 627-09-8)

InChI

InChI=1S/C5H6O2/c1-3-4-7-5(2)6/h1H,4H2,2H3

InChI Key

RIZZXCJMFIGMON-UHFFFAOYSA-N

Formula

C5H6O2

SMILES

C#CCOC(C)=O

Molecular Weight¹

98.10

CAS

627-09-8

Other Names

• Propargyl acetate
• Propargyl alcohol acetate
• 2-Propynyl acetate
• 3-Acetoxypropyne

• ω : Acentric Factor.
• 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_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_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• 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
ω	0.3171		Relay (1.0) Calculated Property
ΔfG°	-96.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-176.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.05	kJ/mol	Joback Calculated Property
ΔvapH°	45.86	kJ/mol	Relay (1.0) Calculated Property
IE	10.00	eV	Relay (1.0) Calculated Property
log10WS	-0.53		Relay (1.0) Calculated Property
logPoct/wat	0.183		Crippen Calculated Property
McVol	80.150	ml/mol	McGowan Calculated Property
Pc	4189.32	kPa	Joback Calculated Property
Inp	672.00		NIST
Ip	1215.00		NIST
Tboil	[395.00; 397.70]	K
Tboil	397.70	K	NIST
Tboil	395.00 ± 4.00	K	NIST
Tboil	397.00 ± 4.00	K	NIST
Tc	570.57	K	Relay (1.0) Calculated Property
Tfus	220.11	K	Relay (1.0) Calculated Property
Vc	0.282	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[116.70; 227.71]	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			3.75310e+01
Coefficient B			3.30120e-01
Coefficient C			-1.49530e-04
Coefficient D			9.59000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	116.70	J/mol×K	273.00	Calculated Property
Cp,gas	136.03	J/mol×K	353.78	Calculated Property
Cp,gas	153.54	J/mol×K	434.56	Calculated Property
Cp,gas	169.25	J/mol×K	515.33	Calculated Property
Cp,gas	183.22	J/mol×K	596.11	Calculated Property
Cp,gas	195.45	J/mol×K	676.89	Calculated Property
Cp,gas	205.98	J/mol×K	757.67	Calculated Property
Cp,gas	214.85	J/mol×K	838.44	Calculated Property
Cp,gas	222.09	J/mol×K	919.22	Calculated Property
Cp,gas	227.71	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propyn-1-ol, acetate.

Sources

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

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