Chemical Properties of 3-Heptanol, 5-methyl- (CAS 18720-65-5)

InChI

InChI=1S/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3

InChI Key

SECKOSOTZOBWEI-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CCC(C)CC(O)CC

Molecular Weight¹

130.23

CAS

18720-65-5

Other Names

• 5-Methyl-3-heptanol
• 5-methylheptan-3-ol

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.5837		Relay (1.0) Calculated Property
ΔfG°	-125.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-396.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.52	kJ/mol	Joback Calculated Property
ΔvapH°	65.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-1.87		Relay (1.0) Calculated Property
logPoct/wat	2.194		Crippen Calculated Property
McVol	129.450	ml/mol	McGowan Calculated Property
Pc	2835.36	kPa	Joback Calculated Property
Inp	[942.00; 944.00]
Inp	942.00		NIST
Inp	943.00		NIST
Inp	944.00		NIST
Ip	[1296.00; 1296.00]
Ip	1296.00		NIST
Ip	1296.00		NIST
Tboil	[426.55; 445.00]	K
Tboil	445.00	K	KDB
Tboil	426.55 ± 0.70	K	NIST
Tboil	428.00 ± 3.00	K	NIST
Tboil	440.65 ± 5.00	K	NIST
Tc	[621.20; 621.20]	K
Tc	621.20	K	KDB
Tc	621.20 ± 0.50	K	NIST
Tc	621.20 ± 0.30	K	NIST
Tfus	181.90	K	KDB
Vc	0.475	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[187.06; 451.80]	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			-2.45700e+00
Coefficient B			8.09660e-01
Coefficient C			-4.48200e-04
Coefficient D			9.28000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	187.06	J/mol×K	273.00	Calculated Property
Cp,gas	232.00	J/mol×K	353.78	Calculated Property
Cp,gas	272.36	J/mol×K	434.56	Calculated Property
Cp,gas	308.46	J/mol×K	515.33	Calculated Property
Cp,gas	340.58	J/mol×K	596.11	Calculated Property
Cp,gas	369.02	J/mol×K	676.89	Calculated Property
Cp,gas	394.07	J/mol×K	757.67	Calculated Property
Cp,gas	416.02	J/mol×K	838.44	Calculated Property
Cp,gas	435.16	J/mol×K	919.22	Calculated Property
Cp,gas	451.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[2.5791557; 0.0002760]	Pa×s	[181.90; 434.84]	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			-1.47697e+01
Coefficient B			2.85895e+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.			181.90
Temperature range, max.			434.84
η	2.5791557	Pa×s	181.90	Calculated Property
η	0.3147644	Pa×s	210.00	Calculated Property
η	0.0631155	Pa×s	238.11	Calculated Property
η	0.0177677	Pa×s	266.21	Calculated Property
η	0.0063718	Pa×s	294.32	Calculated Property
η	0.0027324	Pa×s	322.42	Calculated Property
η	0.0013421	Pa×s	350.53	Calculated Property
η	0.0007326	Pa×s	378.63	Calculated Property
η	0.0004348	Pa×s	406.74	Calculated Property
η	0.0002760	Pa×s	434.84	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[324.36; 450.26]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64813e+01
Coefficient B			-4.53320e+03
Coefficient C			-4.44190e+01
Temperature range, min.			324.36
Temperature range, max.			450.26
Pvap	1.33	kPa	324.36	Calculated Property
Pvap	2.88	kPa	338.35	Calculated Property
Pvap	5.81	kPa	352.34	Calculated Property
Pvap	11.01	kPa	366.33	Calculated Property
Pvap	19.80	kPa	380.32	Calculated Property
Pvap	33.96	kPa	394.30	Calculated Property
Pvap	55.88	kPa	408.29	Calculated Property
Pvap	88.62	kPa	422.28	Calculated Property
Pvap	136.00	kPa	436.27	Calculated Property
Pvap	202.63	kPa	450.26	Calculated Property

Similar Compounds

Find more compounds similar to 3-Heptanol, 5-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• 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.