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

• 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).
• P_vap : Vapor 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	0.4322		Relay (1.0) Calculated Property
ΔfG°	-114.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-339.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.55	kJ/mol	Joback Calculated Property
ΔvapH°	44.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-2.16		Relay (1.0) 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
Ip	[992.00; 992.00]
Ip	992.00		NIST
Ip	992.00		NIST
Tboil	[427.00; 429.00]	K
Tboil	427.00 ± 3.00	K	NIST
Tboil	429.00 ± 2.00	K	NIST
Tc	608.29	K	Relay (1.0) Calculated Property
Tfus	230.85	K	Relay (1.0) Calculated Property
Vc	0.461	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[175.80; 421.61]	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			1.29300e+00
Coefficient B			7.41760e-01
Coefficient C			-3.95900e-04
Coefficient D			7.44600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.80	J/mol×K	273.00	Calculated Property
Cp,gas	217.46	J/mol×K	353.78	Calculated Property
Cp,gas	254.98	J/mol×K	434.56	Calculated Property
Cp,gas	288.60	J/mol×K	515.33	Calculated Property
Cp,gas	318.55	J/mol×K	596.11	Calculated Property
Cp,gas	345.08	J/mol×K	676.89	Calculated Property
Cp,gas	368.42	J/mol×K	757.67	Calculated Property
Cp,gas	388.79	J/mol×K	838.44	Calculated Property
Cp,gas	406.45	J/mol×K	919.22	Calculated Property
Cp,gas	421.61	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0067893; 0.0002925]	Pa×s	[214.85; 430.84]	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			-1.12653e+01
Coefficient B			1.34773e+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.			214.85
Temperature range, max.			430.84
η	0.0067893	Pa×s	214.85	Calculated Property
η	0.0036149	Pa×s	238.85	Calculated Property
η	0.0021595	Pa×s	262.85	Calculated Property
η	0.0014062	Pa×s	286.85	Calculated Property
η	0.0009784	Pa×s	310.84	Calculated Property
η	0.0007171	Pa×s	334.84	Calculated Property
η	0.0005478	Pa×s	358.84	Calculated Property
η	0.0004329	Pa×s	382.84	Calculated Property
η	0.0003517	Pa×s	406.84	Calculated Property
η	0.0002925	Pa×s	430.84	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[319.22; 453.16]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

• Cheméo Relay (1.0)
• 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.