Chemical Properties of Acetoin (CAS 513-86-0)

InChI

InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

InChI Key

ROWKJAVDOGWPAT-UHFFFAOYSA-N

Formula

C4H8O2

SMILES

CC(=O)C(C)O

Molecular Weight¹

88.11

CAS

513-86-0

Other Names

• 1-Hydroxyethyl methyl ketone
• 2,3-Butanolone
• 2-Butanol-3-one
• 2-Butanone, 3-hydroxy-
• 2-Hydroxy-3-butanone
• 2-Hydroxy-3-oxobutane
• 3-Hydroxy-2-butanone
• 3-Hydroxybutan-2-one
• 3-Hydroxyl-2-butanone
• 3-hydroxy-2-butanone (acetoin)
• 3-hydroxy-2-butanone (acetoine)
• 3-hydroxybutan-2-one (acetoin)
• Acetyl methyl carbinol
• Butan-2-one, 3-hydroxy-
• Dimethylketol
• Methanol, acetylmethyl-
• NSC 7609
• UN 2621
• acetoin (3-hydroxy-2-butanone)
• acetoine
• «gamma»-Hydroxy-«beta»-oxobutane

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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.
• I_p : 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	0.5337		Relay (1.0) Calculated Property
ΔfG°	-285.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-427.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.28	kJ/mol	Joback Calculated Property
ΔvapH°	48.70 ± 0.40	kJ/mol	NIST
IE	9.80	eV	Relay (1.0) Calculated Property
log10WS	1.13		Relay (1.0) Calculated Property
logPoct/wat	-0.044		Crippen Calculated Property
McVol	74.660	ml/mol	McGowan Calculated Property
Pc	4829.24	kPa	Joback Calculated Property
Inp	[661.00; 753.00]
Inp	666.00		NIST
Inp	670.00		NIST
Inp	700.00		NIST
Inp	680.00		NIST
Inp	682.00		NIST
Inp	692.00		NIST
Inp	693.00		NIST
Inp	710.00		NIST
Inp	714.00		NIST
Inp	Outlier 661.00		NIST
Inp	709.00		NIST
Inp	706.00		NIST
Inp	718.00		NIST
Inp	Outlier 743.00		NIST
Inp	709.00		NIST
Inp	701.00		NIST
Inp	678.00		NIST
Inp	724.00		NIST
Inp	720.00		NIST
Inp	715.00		NIST
Inp	718.00		NIST
Inp	711.00		NIST
Inp	720.00		NIST
Inp	700.00		NIST
Inp	Outlier 662.00		NIST
Inp	720.00		NIST
Inp	720.00		NIST
Inp	667.00		NIST
Inp	720.00		NIST
Inp	684.00		NIST
Inp	667.00		NIST
Inp	667.00		NIST
Inp	717.00		NIST
Inp	718.00		NIST
Inp	720.00		NIST
Inp	718.00		NIST
Inp	687.00		NIST
Inp	707.00		NIST
Inp	717.00		NIST
Inp	716.00		NIST
Inp	718.00		NIST
Inp	720.00		NIST
Inp	681.00		NIST
Inp	718.00		NIST
Inp	720.00		NIST
Inp	680.00		NIST
Inp	689.00		NIST
Inp	689.00		NIST
Inp	721.00		NIST
Inp	680.00		NIST
Inp	742.00		NIST
Inp	725.00		NIST
Inp	705.00		NIST
Inp	698.00		NIST
Inp	711.00		NIST
Inp	714.00		NIST
Inp	712.00		NIST
Inp	713.00		NIST
Inp	707.00		NIST
Inp	721.00		NIST
Inp	712.00		NIST
Inp	712.00		NIST
Inp	712.00		NIST
Inp	712.00		NIST
Inp	713.80		NIST
Inp	702.00		NIST
Inp	711.00		NIST
Inp	727.00		NIST
Inp	720.00		NIST
Inp	703.00		NIST
Inp	720.00		NIST
Inp	707.00		NIST
Inp	700.00		NIST
Inp	678.00		NIST
Inp	711.00		NIST
Inp	676.00		NIST
Inp	700.00		NIST
Inp	682.00		NIST
Inp	728.00		NIST
Inp	680.00		NIST
Inp	705.00		NIST
Inp	705.00		NIST
Inp	674.00		NIST
Inp	708.00		NIST
Inp	711.00		NIST
Inp	703.00		NIST
Inp	682.00		NIST
Inp	674.00		NIST
Inp	690.00		NIST
Inp	674.00		NIST
Inp	684.00		NIST
Inp	686.00		NIST
Inp	718.00		NIST
Inp	720.00		NIST
Inp	674.00		NIST
Inp	721.00		NIST
Inp	672.00		NIST
Inp	680.00		NIST
Inp	674.00		NIST
Inp	706.00		NIST
Inp	673.00		NIST
Inp	670.00		NIST
Inp	Outlier 753.00		NIST
Inp	710.00		NIST
Inp	720.00		NIST
Inp	687.00		NIST
Inp	681.00		NIST
Inp	709.00		NIST
Inp	714.00		NIST
Inp	714.00		NIST
Inp	673.00		NIST
Inp	712.00		NIST
Inp	718.00		NIST
Inp	710.00		NIST
Inp	716.00		NIST
Inp	713.00		NIST
Inp	728.00		NIST
Inp	701.00		NIST
Inp	711.00		NIST
Inp	711.00		NIST
Inp	711.00		NIST
Inp	733.00		NIST
Inp	710.00		NIST
Inp	711.00		NIST
Inp	711.00		NIST
Inp	711.00		NIST
Inp	690.00		NIST
Inp	666.00		NIST
Inp	716.00		NIST
Inp	713.00		NIST
Inp	714.00		NIST
Inp	712.00		NIST
Inp	693.00		NIST
Inp	Outlier 661.00		NIST
Inp	Outlier 753.00		NIST
Inp	709.00		NIST
Inp	718.00		NIST
Inp	701.00		NIST
Inp	710.00		NIST
Inp	666.00		NIST
Inp	693.00		NIST
Ip	[1236.00; 1333.00]
Ip	1280.00		NIST
Ip	1280.00		NIST
Ip	1287.00		NIST
Ip	1287.00		NIST
Ip	1286.00		NIST
Ip	1287.00		NIST
Ip	1255.00		NIST
Ip	1285.00		NIST
Ip	1268.00		NIST
Ip	1264.00		NIST
Ip	1265.00		NIST
Ip	1263.00		NIST
Ip	1270.00		NIST
Ip	1270.00		NIST
Ip	1298.00		NIST
Ip	1302.00		NIST
Ip	1303.00		NIST
Ip	1259.00		NIST
Ip	1283.00		NIST
Ip	1296.00		NIST
Ip	1280.00		NIST
Ip	1280.00		NIST
Ip	1287.00		NIST
Ip	1292.00		NIST
Ip	1291.00		NIST
Ip	1259.00		NIST
Ip	1290.00		NIST
Ip	1273.00		NIST
Ip	1285.00		NIST
Ip	1273.00		NIST
Ip	Outlier 1248.00		NIST
Ip	Outlier 1332.00		NIST
Ip	1303.00		NIST
Ip	1290.00		NIST
Ip	1271.00		NIST
Ip	1268.00		NIST
Ip	1273.00		NIST
Ip	1269.00		NIST
Ip	1278.00		NIST
Ip	1271.00		NIST
Ip	1270.00		NIST
Ip	1288.00		NIST
Ip	1277.00		NIST
Ip	1273.00		NIST
Ip	1288.00		NIST
Ip	1274.00		NIST
Ip	1272.00		NIST
Ip	1273.00		NIST
Ip	1301.00		NIST
Ip	1288.00		NIST
Ip	1262.00		NIST
Ip	1301.00		NIST
Ip	1282.00		NIST
Ip	1289.00		NIST
Ip	1288.00		NIST
Ip	1282.00		NIST
Ip	Outlier 1333.00		NIST
Ip	1286.00		NIST
Ip	1289.00		NIST
Ip	1277.00		NIST
Ip	1286.00		NIST
Ip	1284.00		NIST
Ip	1276.00		NIST
Ip	1270.00		NIST
Ip	1253.00		NIST
Ip	1250.00		NIST
Ip	1253.00		NIST
Ip	1262.00		NIST
Ip	1286.00		NIST
Ip	1289.00		NIST
Ip	1299.00		NIST
Ip	1289.00		NIST
Ip	1291.00		NIST
Ip	1291.00		NIST
Ip	1265.00		NIST
Ip	1270.00		NIST
Ip	1314.00		NIST
Ip	1314.00		NIST
Ip	1314.00		NIST
Ip	1291.00		NIST
Ip	1266.00		NIST
Ip	1312.00		NIST
Ip	1273.00		NIST
Ip	Outlier 1331.00		NIST
Ip	1304.00		NIST
Ip	1253.00		NIST
Ip	1256.00		NIST
Ip	1317.00		NIST
Ip	1292.00		NIST
Ip	1295.00		NIST
Ip	1306.00		NIST
Ip	1307.00		NIST
Ip	1299.00		NIST
Ip	1284.00		NIST
Ip	1273.00		NIST
Ip	1285.00		NIST
Ip	1305.00		NIST
Ip	1283.00		NIST
Ip	1275.00		NIST
Ip	1294.00		NIST
Ip	1303.00		NIST
Ip	1287.00		NIST
Ip	1274.00		NIST
Ip	1278.00		NIST
Ip	1271.00		NIST
Ip	1295.00		NIST
Ip	1314.00		NIST
Ip	Outlier 1320.00		NIST
Ip	1296.00		NIST
Ip	1292.00		NIST
Ip	1299.00		NIST
Ip	1292.00		NIST
Ip	1295.00		NIST
Ip	1297.00		NIST
Ip	1298.00		NIST
Ip	1304.00		NIST
Ip	1304.00		NIST
Ip	1286.00		NIST
Ip	1312.00		NIST
Ip	1317.00		NIST
Ip	1270.00		NIST
Ip	1315.00		NIST
Ip	1309.00		NIST
Ip	1295.00		NIST
Ip	1294.00		NIST
Ip	1291.00		NIST
Ip	1310.00		NIST
Ip	1292.00		NIST
Ip	1292.00		NIST
Ip	1272.00		NIST
Ip	1278.00		NIST
Ip	1296.00		NIST
Ip	1296.00		NIST
Ip	1282.00		NIST
Ip	1282.00		NIST
Ip	1295.00		NIST
Ip	1306.00		NIST
Ip	1307.00		NIST
Ip	1290.00		NIST
Ip	1259.00		NIST
Ip	1274.00		NIST
Ip	1278.00		NIST
Ip	1307.00		NIST
Ip	1277.00		NIST
Ip	1291.00		NIST
Ip	Outlier 1325.00		NIST
Ip	1291.00		NIST
Ip	1307.00		NIST
Ip	Outlier 1236.00		NIST
Ip	1270.00		NIST
Ip	Outlier 1320.00		NIST
Ip	1288.00		NIST
Ip	1278.00		NIST
Ip	1278.00		NIST
Ip	1284.00		NIST
Ip	1276.00		NIST
Ip	1278.00		NIST
Ip	1278.00		NIST
Ip	Outlier 1236.00		NIST
Ip	1308.00		NIST
Ip	1302.00		NIST
Ip	1312.00		NIST
Ip	1280.00		NIST
Ip	1278.00		NIST
Ip	1277.00		NIST
Ip	1278.00		NIST
Ip	1286.00		NIST
Ip	1287.00		NIST
Ip	1256.00		NIST
Ip	1261.00		NIST
Ip	1278.00		NIST
Ip	1275.00		NIST
Ip	1296.00		NIST
Ip	1277.00		NIST
Ip	1266.00		NIST
Ip	1280.90		NIST
Ip	1266.00		NIST
Ip	1256.00		NIST
Ip	1267.00		NIST
Ip	1268.00		NIST
Ip	1282.00		NIST
Ip	1264.00		NIST
Ip	1268.00		NIST
Ip	1277.00		NIST
Ip	1278.00		NIST
Ip	1250.00		NIST
Ip	1254.00		NIST
Ip	1286.00		NIST
Ip	1264.00		NIST
Ip	1268.00		NIST
Ip	1250.00		NIST
Ip	1302.00		NIST
Ip	1304.00		NIST
Ip	1309.00		NIST
Ip	1301.00		NIST
Ip	1289.00		NIST
Ip	1297.00		NIST
Ip	1282.00		NIST
Ip	1299.00		NIST
Ip	1286.00		NIST
Ip	1269.00		NIST
Ip	1270.00		NIST
Ip	1296.00		NIST
Ip	1294.00		NIST
Ip	1266.00		NIST
Ip	1259.00		NIST
Ip	1289.00		NIST
Ip	1307.00		NIST
Ip	1275.00		NIST
Ip	1275.00		NIST
Ip	1278.00		NIST
Ip	1282.00		NIST
Ip	1292.00		NIST
Ip	1282.00		NIST
Ip	1287.00		NIST
Ip	1265.00		NIST
Ip	1307.00		NIST
Ip	1266.00		NIST
Ip	Outlier 1238.00		NIST
Ip	1263.00		NIST
Ip	1277.00		NIST
Ip	1279.00		NIST
Ip	1299.00		NIST
Ip	1296.00		NIST
Ip	1268.00		NIST
Ip	1277.00		NIST
Ip	1270.00		NIST
Ip	1265.00		NIST
Ip	1302.00		NIST
Ip	1297.00		NIST
Ip	1270.00		NIST
Ip	1289.00		NIST
Ip	1282.00		NIST
Ip	1307.00		NIST
Ip	1279.00		NIST
Ip	1265.00		NIST
Ip	1291.00		NIST
Ip	1304.00		NIST
Ip	1298.00		NIST
Tboil	406.25	K	Relay (1.0) Calculated Property
Tc	598.73	K	Relay (1.0) Calculated Property
Tfus	288.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.283	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[103.45; 233.92]	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			1.02200e+01
Coefficient B			3.95740e-01
Coefficient C			-2.08700e-04
Coefficient D			3.66600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	103.45	J/mol×K	273.00	Calculated Property
Cp,gas	125.73	J/mol×K	353.78	Calculated Property
Cp,gas	145.79	J/mol×K	434.56	Calculated Property
Cp,gas	163.75	J/mol×K	515.33	Calculated Property
Cp,gas	179.73	J/mol×K	596.11	Calculated Property
Cp,gas	193.84	J/mol×K	676.89	Calculated Property
Cp,gas	206.20	J/mol×K	757.67	Calculated Property
Cp,gas	216.92	J/mol×K	838.44	Calculated Property
Cp,gas	226.12	J/mol×K	919.22	Calculated Property
Cp,gas	233.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0064499; 0.0002956]	Pa×s	[288.15; 430.18]	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			-1.43815e+01
Coefficient B			2.69068e+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.			288.15
Temperature range, max.			430.18
η	0.0064499	Pa×s	288.15	Calculated Property
η	0.0039718	Pa×s	303.93	Calculated Property
η	0.0025657	Pa×s	319.71	Calculated Property
η	0.0017270	Pa×s	335.49	Calculated Property
η	0.0012045	Pa×s	351.27	Calculated Property
η	0.0008665	Pa×s	367.05	Calculated Property
η	0.0006406	Pa×s	382.84	Calculated Property
η	0.0004850	Pa×s	398.62	Calculated Property
η	0.0003750	Pa×s	414.40	Calculated Property
η	0.0002956	Pa×s	430.18	Calculated Property

Similar Compounds

Find more compounds similar to Acetoin.

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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