Chemical Properties of Acetone-D6 (CAS 666-52-4)

InChI

InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3

InChI Key

CSCPPACGZOOCGX-WFGJKAKNSA-N

Formula

C3H6O

SMILES

[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]

Molecular Weight¹

64.12

CAS

666-52-4

Other Names

• (2H6)acetone
• (CD3)2CO
• (D6)-2-propanone
• 2-Propanone-1,1,1,3,3,3-D6-
• 2-propanone-d6
• Acetone, perdeutero-
• Perdeuteroacetone
• hexadeutero-2-propanone
• hexadeuteroacetone

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• 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).
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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	0.2897		Relay (1.0) Calculated Property
EA	0.00 ± 0.00	eV	NIST
ΔfG°	-154.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-554.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	5.12	kJ/mol	Joback Calculated Property
ΔvapH°	24.48	kJ/mol	Relay (1.0) Calculated Property
IE	[9.68; 9.70]	eV
IE	9.70 ± 0.01	eV	NIST
IE	9.68	eV	NIST
logPoct/wat	0.595		Crippen Calculated Property
McVol	54.700	ml/mol	McGowan Calculated Property
Pc	4802.50	kPa	Joback Calculated Property
Tboil	266.15	K	Relay (1.0) Calculated Property
Tc	801.72	K	Relay (1.0) Calculated Property
Tfus	177.50	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.344	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.

Datasets

Speed of sound, m/s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Speed of sound, m/s - Liquid
288.20	100.00	1110.6
288.20	5020.00	1140.7
288.20	10060.00	1168.2
288.20	20010.00	1218.6
288.20	30090.00	1264.4
288.20	40050.00	1302.9
288.20	49940.00	1345.4
288.20	60000.00	1382.2
288.20	70020.00	1417.2
288.20	80060.00	1450.1
288.20	90030.00	1481.9
288.20	100110.00	1512.5
288.20	110100.00	1540.4
288.20	120100.00	1568.3
288.20	130120.00	1595.5
288.20	140000.00	1620.6
288.20	150150.00	1640.3
288.20	160030.00	1664.0
298.25	100.00	1071.6
298.25	5080.00	1103.4
298.25	10170.00	1131.8
298.25	20270.00	1183.7
298.25	30000.00	1229.6
298.25	40010.00	1272.1
298.25	50020.00	1312.0
298.25	60450.00	1350.7
298.25	70020.00	1383.8
298.25	80010.00	1416.9
298.25	90200.00	1443.5
298.25	100040.00	1478.7
298.25	110070.00	1507.6
298.25	120040.00	1535.4
298.25	130020.00	1561.1
298.25	140020.00	1586.5
298.25	150120.00	1611.2
298.25	159970.00	1634.8
308.22	100.00	1033.3
308.22	5040.00	1063.2
308.22	10000.00	1093.5
308.22	20090.00	1147.9
308.22	29990.00	1196.3
308.22	40040.00	1240.8
308.22	50090.00	1281.7
308.22	60060.00	1319.5
308.22	70070.00	1355.0
308.22	80090.00	1388.6
308.22	89970.00	1420.3
308.22	100070.00	1450.8
308.22	110070.00	1479.7
308.22	120060.00	1507.5
308.22	130120.00	1534.3
308.22	140080.00	1559.4
308.22	150120.00	1584.0
308.22	160000.00	1607.2
318.22	100.00	991.2
318.22	4980.00	1022.9
318.22	10070.00	1053.8
318.22	19990.00	1109.8
318.22	30040.00	1161.1
318.22	40070.00	1207.9
318.22	50060.00	1250.3
318.22	60010.00	1289.3
318.22	70120.00	1326.3
318.22	80030.00	1360.3
318.22	90090.00	1393.0
318.22	100300.00	1424.8
318.22	110120.00	1453.2
318.22	120030.00	1481.0
318.22	129970.00	1507.9
318.22	140110.00	1534.2
318.22	150060.00	1558.7
318.22	160060.00	1582.6
328.68	100.00	941.9
328.68	5090.00	977.6
328.68	10030.00	1009.5
328.68	20070.00	1068.8
328.68	30010.00	1121.9
328.68	40010.00	1171.1
328.68	50070.00	1215.9
328.68	60000.00	1256.7
328.68	70030.00	1294.8
328.68	80090.00	1330.4
328.68	90100.00	1364.0
328.68	100060.00	1396.1
328.68	110140.00	1426.4
328.68	120100.00	1454.7
328.68	130000.00	1481.9
328.68	140020.00	1508.4
328.68	150040.00	1533.8
328.68	160100.00	1557.9
338.72	100.00	888.6
338.72	5050.00	927.2
338.72	10020.00	962.5
338.72	20030.00	1025.1
338.72	30050.00	1081.4
338.72	40010.00	1132.6
338.72	49990.00	1179.8
338.72	60050.00	1223.2
338.72	70040.00	1262.8
338.72	79970.00	1299.3
338.72	90070.00	1334.7
338.72	100040.00	1367.5
338.72	110020.00	1398.5
338.72	119960.00	1428.5
338.72	130000.00	1456.6
338.72	140080.00	1484.3
338.72	150050.00	1510.5
338.72	159910.00	1535.5
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[70.05; 163.12]	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			7.52000e+00
Coefficient B			2.60840e-01
Coefficient C			-1.20700e-04
Coefficient D			1.54600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	70.05	J/mol×K	273.00	Calculated Property
Cp,gas	85.38	J/mol×K	353.78	Calculated Property
Cp,gas	99.35	J/mol×K	434.56	Calculated Property
Cp,gas	112.00	J/mol×K	515.33	Calculated Property
Cp,gas	123.39	J/mol×K	596.11	Calculated Property
Cp,gas	133.57	J/mol×K	676.89	Calculated Property
Cp,gas	142.59	J/mol×K	757.67	Calculated Property
Cp,gas	150.48	J/mol×K	838.44	Calculated Property
Cp,gas	157.31	J/mol×K	919.22	Calculated Property
Cp,gas	163.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022386; 0.0002172]	Pa×s	[177.50; 350.39]	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			-1.08293e+01
Coefficient B			8.39110e+02
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.			177.50
Temperature range, max.			350.39
η	0.0022386	Pa×s	177.50	Calculated Property
η	0.0014108	Pa×s	196.71	Calculated Property
η	0.0009653	Pa×s	215.92	Calculated Property
η	0.0007027	Pa×s	235.13	Calculated Property
η	0.0005367	Pa×s	254.34	Calculated Property
η	0.0004257	Pa×s	273.55	Calculated Property
η	0.0003481	Pa×s	292.76	Calculated Property
η	0.0002918	Pa×s	311.97	Calculated Property
η	0.0002496	Pa×s	331.18	Calculated Property
η	0.0002172	Pa×s	350.39	Calculated Property

Similar Compounds

Find more compounds similar to Acetone-D6.

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
• Deuterium isotope differences in 2-propanone, (CH3)2CO/(CD3)2CO: A high-pressure sound-speed, density, and heat capacities study
• Joback Method
• McGowan Method
• NIST Webbook

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