Chemical Properties of 3-Butyn-1-ol (CAS 927-74-2)

InChI

InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2

InChI Key

OTJZCIYGRUNXTP-UHFFFAOYSA-N

Formula

C4H6O

SMILES

C#CCCO

Molecular Weight¹

70.09

CAS

927-74-2

Other Names

• 1-Butyn-4-ol
• 2-Hydroxyethylacetylene
• 3-Butyne-1-ol
• 3-Butynol
• 3-Butynyl alcohol
• 4-Hydroxy-1-butyne
• HC«equiv»CCH2CH2OH
• HC«equiv»CCH2CH2OH
• NSC 9708
• but-3-yn-1-ol

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-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
ΔfG°	69.05	kJ/mol	Joback Calculated Property
ΔfH°gas	13.78	kJ/mol	Joback Calculated Property
ΔfusH°	13.18	kJ/mol	Joback Calculated Property
ΔvapH°	51.70 ± 0.90	kJ/mol	NIST
IE	9.66	eV	NIST
log10WS	-0.56		Crippen Calculated Property
logPoct/wat	0.002		Crippen Calculated Property
McVol	64.490	ml/mol	McGowan Calculated Property
Pc	5390.71	kPa	Joback Calculated Property
Inp	660.00		NIST
Tboil	[401.00; 402.20]	K
Tboil	401.00	K	NIST
Tboil	402.20	K	NIST
Tboil	402.05 ± 0.50	K	NIST
Tc	546.50	K	Joback Calculated Property
Tfus	209.55 ± 0.40	K	NIST
Vc	0.240	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[111.90; 140.13]	J/mol×K	[373.22; 546.50]
Cp,gas	111.90	J/mol×K	373.22	Joback Calculated Property
Cp,gas	117.17	J/mol×K	402.10	Joback Calculated Property
Cp,gas	122.20	J/mol×K	430.98	Joback Calculated Property
Cp,gas	127.00	J/mol×K	459.86	Joback Calculated Property
Cp,gas	131.58	J/mol×K	488.74	Joback Calculated Property
Cp,gas	135.96	J/mol×K	517.62	Joback Calculated Property
Cp,gas	140.13	J/mol×K	546.50	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.36; 199.74]	kPa	[308.15; 422.15]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.64754e+01
Coefficient B			-4.13068e+03
Coefficient C			-5.26280e+01
Temperature range, min.			308.15
Temperature range, max.			422.15
Pvap	1.36	kPa	308.15	Calculated Property
Pvap	2.92	kPa	320.82	Calculated Property
Pvap	5.86	kPa	333.48	Calculated Property
Pvap	11.05	kPa	346.15	Calculated Property
Pvap	19.78	kPa	358.82	Calculated Property
Pvap	33.81	kPa	371.48	Calculated Property
Pvap	55.46	kPa	384.15	Calculated Property
Pvap	87.73	kPa	396.82	Calculated Property
Pvap	134.32	kPa	409.48	Calculated Property
Pvap	199.74	kPa	422.15	Calculated Property

Similar Compounds

Find more compounds similar to 3-Butyn-1-ol.

Sources

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

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