Chemical Properties of Acetic acid, (acetyloxy)- (CAS 13831-30-6)

InChI

InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)

InChI Key

MLXDUYUQINCFFV-UHFFFAOYSA-N

Formula

C4H6O4

SMILES

CC(=O)OCC(=O)O

Molecular Weight¹

118.09

CAS

13831-30-6

Other Names

• (Acetyloxy)acetic acid
• 2-Hydroxyacetic acid acetata
• Acetic acid, 2-(acetyloxy)-
• Acetoxyacetic acid
• Acetylglycolic acid
• Glycolic acid, acetate
• O-Acetylglycolic acid
• «alpha»-Acetoxyacetic acid

• 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_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	0.6720		Relay (1.0) Calculated Property
ΔfG°	-671.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-759.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.63	kJ/mol	Joback Calculated Property
ΔvapH°	68.41	kJ/mol	Relay (1.0) Calculated Property
IE	10.16	eV	Relay (1.0) Calculated Property
log10WS	0.18		Relay (1.0) Calculated Property
logPoct/wat	-0.366		Crippen Calculated Property
McVol	82.100	ml/mol	McGowan Calculated Property
Pc	4397.41	kPa	Joback Calculated Property
Inp	1019.80		NIST
Tboil	480.40	K	Relay (1.0) Calculated Property
Tc	670.56	K	Relay (1.0) Calculated Property
Tfus	[340.00; 340.65]	K
Tfus	340.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	340.00 ± 1.00	K	NIST
Vc	0.317	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[414.70; 418.00]	K	[1.60; 1.60]
Tboilr	414.70	K	1.60	NIST
Tboilr	417.70	K	1.60	NIST
Tboilr	418.00	K	1.60	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[120.30; 244.58]	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			2.92610e+01
Coefficient B			3.79820e-01
Coefficient C			-1.71800e-04
Coefficient D			7.30000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	120.30	J/mol×K	273.00	Calculated Property
Cp,gas	142.45	J/mol×K	353.78	Calculated Property
Cp,gas	162.47	J/mol×K	434.56	Calculated Property
Cp,gas	180.37	J/mol×K	515.33	Calculated Property
Cp,gas	196.17	J/mol×K	596.11	Calculated Property
Cp,gas	209.91	J/mol×K	676.89	Calculated Property
Cp,gas	221.59	J/mol×K	757.67	Calculated Property
Cp,gas	231.25	J/mol×K	838.44	Calculated Property
Cp,gas	238.90	J/mol×K	919.22	Calculated Property
Cp,gas	244.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015506; 0.0003054]	Pa×s	[340.32; 485.88]	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			-1.18926e+01
Coefficient B			1.84574e+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.			340.32
Temperature range, max.			485.88
η	0.0015506	Pa×s	340.32	Calculated Property
η	0.0012124	Pa×s	356.50	Calculated Property
η	0.0009684	Pa×s	372.67	Calculated Property
η	0.0007882	Pa×s	388.84	Calculated Property
η	0.0006521	Pa×s	405.01	Calculated Property
η	0.0005474	Pa×s	421.19	Calculated Property
η	0.0004655	Pa×s	437.36	Calculated Property
η	0.0004005	Pa×s	453.53	Calculated Property
η	0.0003481	Pa×s	469.70	Calculated Property
η	0.0003054	Pa×s	485.88	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, (acetyloxy)-.

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

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