Chemical Properties of 2-Butyne-1,4-diol (CAS 110-65-6)

InChI

InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

InChI Key

DLDJFQGPPSQZKI-UHFFFAOYSA-N

Formula

C4H6O2

SMILES

OCC#CCO

Molecular Weight¹

86.09

CAS

110-65-6

Other Names

• 1,2-Dimethoxyacetylene
• 1,4-BUTYNEDIOL
• 1,4-Dihydroxy-2-butyne
• 2-Butin-1,4-diol
• 2-Butynediol
• 2-butyn-1,4-diol
• 2-butyne, 1,4-diol-
• BIS(HYDROXYMETHYL)ACETYLENE
• BUTYNEDIOL
• But-2-yne-1,4-diol
• NSC 834
• UN 2716

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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
ΔfG°	-88.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-158.05	kJ/mol	Joback Calculated Property
ΔfusH°	17.41	kJ/mol	Joback Calculated Property
ΔvapH°	60.01	kJ/mol	Joback Calculated Property
log10WS	0.18		Crippen Calculated Property
logPoct/wat	-1.026		Crippen Calculated Property
McVol	70.360	ml/mol	McGowan Calculated Property
Pc	6318.86	kPa	Joback Calculated Property
Tboil	[511.00; 511.20]	K
Tboil	511.00	K	NIST
Tboil	511.20	K	NIST
Tc	662.26	K	Joback Calculated Property
Tfus	362.58	K	Joback Calculated Property
Vc	0.260	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[139.52; 166.30]	J/mol×K	[484.28; 662.26]
T(K) Ideal gas heat capacity (J/mol×K) 140 145 150 155 160 165 500 550 600 650
Cp,gas	139.52	J/mol×K	484.28	Joback Calculated Property
Cp,gas	144.44	J/mol×K	513.94	Joback Calculated Property
Cp,gas	149.17	J/mol×K	543.61	Joback Calculated Property
Cp,gas	153.72	J/mol×K	573.27	Joback Calculated Property
Cp,gas	158.09	J/mol×K	602.94	Joback Calculated Property
Cp,gas	162.28	J/mol×K	632.60	Joback Calculated Property
Cp,gas	166.30	J/mol×K	662.26	Joback Calculated Property
ΔvapH	[69.00; 81.50]	kJ/mol	[298.15; 469.00]
ΔvapH	81.50	kJ/mol	298.15	Vaporiz...
ΔvapH	69.00	kJ/mol	469.00	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[418.00; 418.20]	K	[2.00; 2.00]
Tboilr	418.00	K	2.00	NIST
Tboilr	418.20	K	2.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 203.79]	kPa	[409.99; 533.96]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.76213e+01
Coefficient B			-5.25702e+03
Coefficient C			-1.06705e+02
Temperature range, min.			409.99
Temperature range, max.			533.96
T(K) Vapor pressure (kPa) 0 50 100 150 200 450 500
Pvap	1.33	kPa	409.99	Calculated Property
Pvap	2.83	kPa	423.76	Calculated Property
Pvap	5.65	kPa	437.54	Calculated Property
Pvap	10.66	kPa	451.31	Calculated Property
Pvap	19.15	kPa	465.09	Calculated Property
Pvap	32.97	kPa	478.86	Calculated Property
Pvap	54.58	kPa	492.64	Calculated Property
Pvap	87.27	kPa	506.41	Calculated Property
Pvap	135.26	kPa	520.19	Calculated Property
Pvap	203.79	kPa	533.96	Calculated Property
Pvap	[3.14e-03; 5819.51]	kPa	[331.00; 695.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.73365e+02
Coefficient B			-1.75313e+04
Coefficient C			-2.18926e+01
Coefficient D			7.85071e-06
Temperature range, min.			331.00
Temperature range, max.			695.00
T(K) Vapor pressure (kPa) 0 1000 2000 3000 4000 5000 6000 400 500 600 700
Pvap	3.14e-03	kPa	331.00	Calculated Property
Pvap	0.10	kPa	371.44	Calculated Property
Pvap	1.38	kPa	411.89	Calculated Property
Pvap	10.52	kPa	452.33	Calculated Property
Pvap	52.43	kPa	492.78	Calculated Property
Pvap	191.87	kPa	533.22	Calculated Property
Pvap	558.74	kPa	573.67	Calculated Property
Pvap	1371.94	kPa	614.11	Calculated Property
Pvap	2964.35	kPa	654.56	Calculated Property
Pvap	5819.51	kPa	695.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butyne-1,4-diol.

Mixtures

• 2-Butyne-1,4-diol + Formaldehyde + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Vapor-liquid equilibrium of mixtures containing formaldehyde, water, and butynediol
• Vaporization Enthalpies of the r,o-Alkanediols by Correlation Gas Chromatography
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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