Chemical Properties of 1-Heptanol, 6-methyl- (CAS 1653-40-3)

InChI

InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

InChI Key

BWDBEAQIHAEVLV-UHFFFAOYSA-N

Formula

C8H18O

SMILES

CC(C)CCCCCO

Molecular Weight¹

130.23

CAS

1653-40-3

Other Names

• 1-heptanol, 6-methyl
• 6-Methylheptanol
• 6-methyl-1-heptanol
• Isooctyl alcohol

• ω : Acentric Factor.
• T_ig : Autoignition Temperature (K).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• T_flash,cc : Flash Point (Closed Cup Method) (K).
• 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• I : Polar retention indices.
• γ : Surface Tension (N/m).
• 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	0.6762		Relay (1.0) Calculated Property
Tig	550.15	K	NCMS SOLV-DB
Tflash,cc	355.15	K	NCMS SOLV-DB
ΔfG°	-122.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-379.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.04	kJ/mol	Joback Calculated Property
ΔvapH°	3.81	kJ/mol	NCMS SOLV-DB
IE	9.85	eV	Relay (1.0) Calculated Property
log10WS	-2.42		Relay (1.0) Calculated Property
logPoct/wat	2.809		NCMS SOLV-DB
McVol	129.450	ml/mol	McGowan Calculated Property
NFPA Fire	2		NCMS SOLV-DB
NFPA Health	0		NCMS SOLV-DB
NFPA Safety	0		NCMS SOLV-DB
Pc	2811.36	kPa	Joback Calculated Property
I	1524.00		NIST
Tboil	[460.15; 461.15]	K
Tboil	461.15	K	NCMS SOLV-DB
Tboil	460.15 ± 3.00	K	NIST
Tboil	460.75 ± 0.50	K	NIST
Tc	651.73	K	Relay (1.0) Calculated Property
Tfus	167.15	K	NCMS SOLV-DB
Vc	0.473	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[187.38; 451.27]	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			-7.75000e-01
Coefficient B			8.03740e-01
Coefficient C			-4.45000e-04
Coefficient D			9.33000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	187.38	J/mol×K	273.00	Calculated Property
Cp,gas	232.01	J/mol×K	353.78	Calculated Property
Cp,gas	272.12	J/mol×K	434.56	Calculated Property
Cp,gas	308.01	J/mol×K	515.33	Calculated Property
Cp,gas	339.98	J/mol×K	596.11	Calculated Property
Cp,gas	368.31	J/mol×K	676.89	Calculated Property
Cp,gas	393.32	J/mol×K	757.67	Calculated Property
Cp,gas	415.28	J/mol×K	838.44	Calculated Property
Cp,gas	434.50	J/mol×K	919.22	Calculated Property
Cp,gas	451.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[9.4134930; 0.0002454]	Pa×s	[167.15; 446.16]	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			-1.46357e+01
Coefficient B			2.82113e+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.			167.15
Temperature range, max.			446.16
η	9.4134930	Pa×s	167.15	Calculated Property
η	0.6714031	Pa×s	198.15	Calculated Property
η	0.0978352	Pa×s	229.15	Calculated Property
η	0.0225613	Pa×s	260.15	Calculated Property
η	0.0071107	Pa×s	291.15	Calculated Property
η	0.0027988	Pa×s	322.15	Calculated Property
η	0.0012975	Pa×s	353.15	Calculated Property
η	0.0006810	Pa×s	384.15	Calculated Property
η	0.0003935	Pa×s	415.15	Calculated Property
η	0.0002454	Pa×s	446.16	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[357.25; 484.56]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57346e+01
Coefficient B			-4.08017e+03
Coefficient C			-9.31050e+01
Temperature range, min.			357.25
Temperature range, max.			484.56
Pvap	1.33	kPa	357.25	Calculated Property
Pvap	2.92	kPa	371.40	Calculated Property
Pvap	5.94	kPa	385.54	Calculated Property
Pvap	11.31	kPa	399.69	Calculated Property
Pvap	20.35	kPa	413.83	Calculated Property
Pvap	34.83	kPa	427.98	Calculated Property
Pvap	57.06	kPa	442.12	Calculated Property
Pvap	89.97	kPa	456.27	Calculated Property
Pvap	137.10	kPa	470.41	Calculated Property
Pvap	202.66	kPa	484.56	Calculated Property

Similar Compounds

Find more compounds similar to 1-Heptanol, 6-methyl-.

Mixtures

• 1-Heptanol, 6-methyl- + 1H-Benzotriazole, 1-hydroxy-

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermodynamic Functions for Solubility of 1-Hydroxybenzotriazole in Sixteen Solvents at Temperatures from (278.15 to 313.15) K and Mixing Property of Mixtures
• Joback Method
• McGowan Method
• NIST Webbook
• NCMS SOLV-DB
• The Yaws Handbook of Vapor Pressure

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