Chemical Properties of 2-Butene-1,4-diol, diacetate (CAS 18621-75-5)

InChI

InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+

InChI Key

VZUAUHWZIKOMFC-ONEGZZNKSA-N

Formula

C8H12O4

SMILES

CC(=O)OCC=CCOC(C)=O

Molecular Weight¹

172.18

CAS

18621-75-5

Other Names

• 2-Buten-1,4-diol, diacetate
• 4-(Acetyloxy)-2-butenyl acetate
• 2-Butene-1,4-diol, 1,4-diacetate

• 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).
• 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.
• 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
ω	0.5136		Relay (1.0) Calculated Property
ΔfG°	-524.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-752.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.42	kJ/mol	Joback Calculated Property
ΔvapH°	68.13	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-1.32		Relay (1.0) Calculated Property
logPoct/wat	0.669		Crippen Calculated Property
McVol	134.160	ml/mol	McGowan Calculated Property
Pc	2701.41	kPa	Joback Calculated Property
Inp	[1253.00; 1253.00]
Inp	1253.00		NIST
Inp	1253.00		NIST
Tboil	491.47	K	Relay (1.0) Calculated Property
Tc	650.90	K	Relay (1.0) Calculated Property
Tfus	258.57	K	Relay (1.0) Calculated Property
Vc	0.502	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[193.86; 417.69]	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			3.22520e+01
Coefficient B			6.74240e-01
Coefficient C			-3.06000e-04
Coefficient D			1.72000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	193.86	J/mol×K	273.00	Calculated Property
Cp,gas	233.25	J/mol×K	353.78	Calculated Property
Cp,gas	268.87	J/mol×K	434.56	Calculated Property
Cp,gas	300.80	J/mol×K	515.33	Calculated Property
Cp,gas	329.08	J/mol×K	596.11	Calculated Property
Cp,gas	353.77	J/mol×K	676.89	Calculated Property
Cp,gas	374.92	J/mol×K	757.67	Calculated Property
Cp,gas	392.59	J/mol×K	838.44	Calculated Property
Cp,gas	406.83	J/mol×K	919.22	Calculated Property
Cp,gas	417.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0050202; 0.0001965]	Pa×s	[259.50; 482.51]	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			-1.23055e+01
Coefficient B			1.81940e+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.			259.50
Temperature range, max.			482.51
η	0.0050202	Pa×s	259.50	Calculated Property
η	0.0027247	Pa×s	284.28	Calculated Property
η	0.0016311	Pa×s	309.06	Calculated Property
η	0.0010537	Pa×s	333.84	Calculated Property
η	0.0007230	Pa×s	358.61	Calculated Property
η	0.0005209	Pa×s	383.39	Calculated Property
η	0.0003905	Pa×s	408.17	Calculated Property
η	0.0003026	Pa×s	432.95	Calculated Property
η	0.0002410	Pa×s	457.73	Calculated Property
η	0.0001965	Pa×s	482.51	Calculated Property

Similar Compounds

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

Sources

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

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