Chemical Properties of 2-Pentanone, 4-methoxy-4-methyl- (CAS 107-70-0)

InChI

InChI=1S/C7H14O2/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3

InChI Key

KOKPBCHLPVDQTK-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

COC(C)(C)CC(C)=O

Molecular Weight¹

130.19

CAS

107-70-0

Other Names

• 2-Pentanone, 4-methyl-4-methoxy
• 4-Methoxy-4-methyl-2-pentanone
• 4-Methoxy-4-methylpentan-2-one
• 4-Methyl-4-methoxy-2-pentanone
• Pent-Oxone Solvent
• Pentoxone
• UN 2293

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-450.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.26	kJ/mol	Joback Calculated Property
ΔvapH°	48.31	kJ/mol	Relay (1.0) Calculated Property
IE	9.15	eV	Relay (1.0) Calculated Property
logPoct/wat	1.390		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Inp	[877.00; 910.00]
Inp	910.00		NIST
Inp	877.00		NIST
Inp	877.00		NIST
Inp	877.00		NIST
Tboil	429.36	K	Relay (1.0) Calculated Property
Tfus	199.51	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[168.85; 389.45]	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			4.91100e+00
Coefficient B			7.03480e-01
Coefficient C			-3.99100e-04
Coefficient D			8.01600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.85	J/mol×K	273.00	Calculated Property
Cp,gas	207.39	J/mol×K	353.78	Calculated Property
Cp,gas	241.82	J/mol×K	434.56	Calculated Property
Cp,gas	272.42	J/mol×K	515.33	Calculated Property
Cp,gas	299.42	J/mol×K	596.11	Calculated Property
Cp,gas	323.09	J/mol×K	676.89	Calculated Property
Cp,gas	343.67	J/mol×K	757.67	Calculated Property
Cp,gas	361.42	J/mol×K	838.44	Calculated Property
Cp,gas	376.60	J/mol×K	919.22	Calculated Property
Cp,gas	389.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0047587; 0.0002735]	Pa×s	[243.23; 434.50]	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			-1.18370e+01
Coefficient B			1.57838e+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.			243.23
Temperature range, max.			434.50
η	0.0047587	Pa×s	243.23	Calculated Property
η	0.0028251	Pa×s	264.48	Calculated Property
η	0.0018124	Pa×s	285.73	Calculated Property
η	0.0012365	Pa×s	306.99	Calculated Property
η	0.0008864	Pa×s	328.24	Calculated Property
η	0.0006616	Pa×s	349.49	Calculated Property
η	0.0005107	Pa×s	370.74	Calculated Property
η	0.0004055	Pa×s	391.99	Calculated Property
η	0.0003296	Pa×s	413.25	Calculated Property
η	0.0002735	Pa×s	434.50	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.00; 202.63]	kPa	[316.15; 461.42]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40164e+01
Coefficient B			-3.33712e+03
Coefficient C			-7.80650e+01
Temperature range, min.			316.15
Temperature range, max.			461.42
Pvap	1.00	kPa	316.15	Calculated Property
Pvap	2.43	kPa	332.29	Calculated Property
Pvap	5.33	kPa	348.43	Calculated Property
Pvap	10.69	kPa	364.57	Calculated Property
Pvap	19.89	kPa	380.71	Calculated Property
Pvap	34.76	kPa	396.86	Calculated Property
Pvap	57.56	kPa	413.00	Calculated Property
Pvap	91.01	kPa	429.14	Calculated Property
Pvap	138.21	kPa	445.28	Calculated Property
Pvap	202.63	kPa	461.42	Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentanone, 4-methoxy-4-methyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.