Chemical Properties of 2-Butene-1,4-diol (CAS 110-64-5)

InChI

InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2

InChI Key

ORTVZLZNOYNASJ-UHFFFAOYSA-N

Formula

C4H8O2

SMILES

OCC=CCO

Molecular Weight¹

88.11

CAS

110-64-5

Other Names

• 1,4-Butenediol
• 1,4-Dihydroxy-2-butene
• 2-Buten-1,4-diol
• 2-Butene, 1,4-dihydroxy-
• 2-Butene-1,4-diol,c&t
• Butenediol
• but-2-ene-1,4-diol

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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.
• 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	0.6411		Relay (1.0) Calculated Property
ΔfG°	-210.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-351.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.49	kJ/mol	Joback Calculated Property
ΔvapH°	82.50	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
logPoct/wat	-0.473		Crippen Calculated Property
McVol	74.660	ml/mol	McGowan Calculated Property
Pc	5359.18	kPa	Joback Calculated Property
Inp	[911.00; 960.00]
Inp	911.00		NIST
Inp	960.00		NIST
Inp	911.00		NIST
Ip	1983.00		NIST
Tboil	494.32	K	Relay (1.0) Calculated Property
Tc	692.96	K	Relay (1.0) Calculated Property
Tfus	280.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.254	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[101.34; 232.45]	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			-4.34800e+00
Coefficient B			4.71800e-01
Coefficient C			-3.38400e-04
Coefficient D			1.03400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	101.34	J/mol×K	273.00	Calculated Property
Cp,gas	124.79	J/mol×K	353.78	Calculated Property
Cp,gas	145.26	J/mol×K	434.56	Calculated Property
Cp,gas	163.07	J/mol×K	515.33	Calculated Property
Cp,gas	178.55	J/mol×K	596.11	Calculated Property
Cp,gas	192.03	J/mol×K	676.89	Calculated Property
Cp,gas	203.83	J/mol×K	757.67	Calculated Property
Cp,gas	214.28	J/mol×K	838.44	Calculated Property
Cp,gas	223.72	J/mol×K	919.22	Calculated Property
Cp,gas	232.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0461657; 0.0001779]	Pa×s	[280.15; 451.56]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.77195e+01
Coefficient B			4.10250e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			280.15
Temperature range, max.			451.56
η	0.0461657	Pa×s	280.15	Calculated Property
η	0.0181752	Pa×s	299.20	Calculated Property
η	0.0080001	Pa×s	318.24	Calculated Property
η	0.0038633	Pa×s	337.29	Calculated Property
η	0.0020166	Pa×s	356.33	Calculated Property
η	0.0011244	Pa×s	375.38	Calculated Property
η	0.0006633	Pa×s	394.42	Calculated Property
η	0.0004108	Pa×s	413.47	Calculated Property
η	0.0002654	Pa×s	432.52	Calculated Property
η	0.0001779	Pa×s	451.56	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[310.49; 511.20]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.17161e+01
Coefficient B			-2.92436e+03
Coefficient C			-5.46040e+01
Temperature range, min.			310.49
Temperature range, max.			511.20
Pvap	1.33	kPa	310.49	Calculated Property
Pvap	3.33	kPa	332.79	Calculated Property
Pvap	7.27	kPa	355.09	Calculated Property
Pvap	14.25	kPa	377.39	Calculated Property
Pvap	25.58	kPa	399.69	Calculated Property
Pvap	42.79	kPa	422.00	Calculated Property
Pvap	67.48	kPa	444.30	Calculated Property
Pvap	101.30	kPa	466.60	Calculated Property
Pvap	145.84	kPa	488.90	Calculated Property
Pvap	202.64	kPa	511.20	Calculated Property

Similar Compounds

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

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

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