Chemical Properties of 2-Heptanone, 5-methyl- (CAS 18217-12-4)

InChI

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

InChI Key

WYDAUGNQLUXTFB-UHFFFAOYSA-N

Formula

C8H16O

SMILES

CCC(C)CCC(C)=O

Molecular Weight¹

128.21

CAS

18217-12-4

Other Names

• 5-Methyl-2-heptanone

• 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	[971.00; 974.00]
Inp	971.00		NIST
Inp	974.00		NIST
Inp	971.00		NIST
Inp	974.00		NIST
I	[1252.00; 1256.00]
I	1252.00		NIST
I	1256.00		NIST
Tboil	[433.00; 441.00]	K
Tboil	433.00 ± 3.00	K	NIST
Tboil	441.00 ± 3.00	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	[327.10; 458.36]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.54335e+01
Coefficient B			-4.00554e+03
Coefficient C			-6.26360e+01
Temperature range, min.			327.10
Temperature range, max.			458.36
Pvap	1.33	kPa	327.10	Calculated Property
Pvap	2.94	kPa	341.68	Calculated Property
Pvap	6.00	kPa	356.27	Calculated Property
Pvap	11.45	kPa	370.85	Calculated Property
Pvap	20.59	kPa	385.44	Calculated Property
Pvap	35.21	kPa	400.02	Calculated Property
Pvap	57.58	kPa	414.61	Calculated Property
Pvap	90.55	kPa	429.19	Calculated Property
Pvap	137.57	kPa	443.78	Calculated Property
Pvap	202.64	kPa	458.36	Calculated Property

Similar Compounds

Find more compounds similar to 2-Heptanone, 5-methyl-.

Sources

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

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