Chemical Properties of 4-Heptanone, 2-methyl- (CAS 626-33-5)

InChI

InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3

InChI Key

AKRJXOYALOGLHQ-UHFFFAOYSA-N

Formula

C8H16O

SMILES

CCCC(=O)CC(C)C

Molecular Weight¹

128.21

CAS

626-33-5

Other Names

• 2-Methyl-4-heptanone
• 2-methylheptan-4-one
• Isobutyl propyl ketone

• 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).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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
ΔfG°	-114.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-326.31	kJ/mol	Joback Calculated Property
ΔfusH°	14.55	kJ/mol	Joback Calculated Property
ΔvapH°	39.76	kJ/mol	Joback Calculated Property
log10WS	-2.21		Crippen Calculated Property
logPoct/wat	2.402		Crippen Calculated Property
McVol	125.150	ml/mol	McGowan Calculated Property
Pc	2726.86	kPa	Joback Calculated Property
Inp	[922.00; 925.00]
Inp	925.00		NIST
Inp	922.00		NIST
Inp	925.00		NIST
I	[992.00; 992.00]
I	992.00		NIST
I	992.00		NIST
Tboil	[427.00; 429.00]	K
Tboil	427.00 ± 3.00	K	NIST
Tboil	429.00 ± 2.00	K	NIST
Tc	615.20	K	Joback Calculated Property
Tfus	214.85	K	Joback Calculated Property
Vc	0.483	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.56; 325.12]	J/mol×K	[435.87; 615.20]
Cp,gas	255.56	J/mol×K	435.87	Joback Calculated Property
Cp,gas	268.41	J/mol×K	465.76	Joback Calculated Property
Cp,gas	280.75	J/mol×K	495.65	Joback Calculated Property
Cp,gas	292.58	J/mol×K	525.54	Joback Calculated Property
Cp,gas	303.91	J/mol×K	555.42	Joback Calculated Property
Cp,gas	314.75	J/mol×K	585.31	Joback Calculated Property
Cp,gas	325.12	J/mol×K	615.20	Joback Calculated Property
η	[0.0002821; 0.0067893]	Pa×s	[214.85; 435.87]
η	0.0067893	Pa×s	214.85	Joback Calculated Property
η	0.0027108	Pa×s	251.69	Joback Calculated Property
η	0.0013683	Pa×s	288.52	Joback Calculated Property
η	0.0008063	Pa×s	325.36	Joback Calculated Property
η	0.0005291	Pa×s	362.20	Joback Calculated Property
η	0.0003753	Pa×s	399.03	Joback Calculated Property
η	0.0002821	Pa×s	435.87	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[319.22; 453.16]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50382e+01
Coefficient B			-3.82517e+03
Coefficient C			-5.98980e+01
Temperature range, min.			319.22
Temperature range, max.			453.16
Pvap	1.33	kPa	319.22	Calculated Property
Pvap	2.97	kPa	334.10	Calculated Property
Pvap	6.09	kPa	348.98	Calculated Property
Pvap	11.64	kPa	363.87	Calculated Property
Pvap	20.94	kPa	378.75	Calculated Property
Pvap	35.75	kPa	393.63	Calculated Property
Pvap	58.31	kPa	408.51	Calculated Property
Pvap	91.38	kPa	423.40	Calculated Property
Pvap	138.23	kPa	438.28	Calculated Property
Pvap	202.64	kPa	453.16	Calculated Property

Similar Compounds

Find more compounds similar to 4-Heptanone, 2-methyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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