Chemical Properties of Heptane, 3-methyl- (CAS 589-81-1)

InChI

InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3

InChI Key

LAIUFBWHERIJIH-UHFFFAOYSA-N

Formula

C8H18

SMILES

CCCCC(C)CC

Molecular Weight¹

114.23

CAS

589-81-1

Other Names

• (3RS)-3-methylheptane
• 2-ETHYLHEXANE
• 3-METHYLHEPTANE

• ω : Acentric Factor.
• AP : Aniline Point (K).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• n₀ : Refractive Index.
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3700		KDB
AP	345.350	K	KDB
ΔcH°liquid	-5468.20 ± 1.30	kJ/mol	NIST
ΔfG°	13.73	kJ/mol	KDB
Δc,grossH	5468.15	kJ/mol	KDB
Δc,netH	5072.012	kJ/mol	KDB
ΔfH°gas	[-212.80; -212.60]	kJ/mol
ΔfH°gas	-212.80	kJ/mol	KDB
ΔfH°gas	-212.60 ± 1.10	kJ/mol	NIST
ΔfH°liquid	-252.50 ± 1.10	kJ/mol	NIST
ΔfusH°	12.95	kJ/mol	Joback Calculated Property
ΔvapH°	[39.80; 39.88]	kJ/mol
ΔvapH°	39.88	kJ/mol	NIST
ΔvapH°	39.80 ± 0.20	kJ/mol	NIST
ΔvapH°	39.80	kJ/mol	NIST
ΔvapH°	39.80 ± 0.10	kJ/mol	NIST
ΔvapH°	39.83	kJ/mol	NIST
log10WS	[-5.16; -5.16]
log10WS	-5.16		Aq. Sol...
log10WS	-5.16		Estimat...
logPoct/wat	3.223		Crippen Calculated Property
McVol	123.580	ml/mol	McGowan Calculated Property
Pc	[2546.00; 2550.00]	kPa
Pc	2550.00	kPa	KDB
Pc	2550.00 ± 40.00	kPa	NIST
Pc	2546.00 ± 40.53	kPa	NIST
ρc	[245.59; 245.59]	kg/m3
ρc	245.59 ± 4.57	kg/m3	NIST
ρc	245.59 ± 4.57	kg/m3	NIST
Inp	[762.00; 784.63]
Inp	773.80		NIST
Inp	773.00		NIST
Inp	772.00		NIST
Inp	Outlier 763.50		NIST
Inp	771.90		NIST
Inp	776.60		NIST
Inp	778.00		NIST
Inp	772.00		NIST
Inp	774.00		NIST
Inp	775.00		NIST
Inp	774.00		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	774.00		NIST
Inp	772.00		NIST
Inp	772.80		NIST
Inp	773.30		NIST
Inp	773.50		NIST
Inp	773.90		NIST
Inp	774.10		NIST
Inp	772.00		NIST
Inp	772.00		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	773.00		NIST
Inp	774.00		NIST
Inp	774.20		NIST
Inp	774.30		NIST
Inp	773.00		NIST
Inp	774.00		NIST
Inp	774.00		NIST
Inp	773.00		NIST
Inp	Outlier 762.00		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	774.00		NIST
Inp	775.00		NIST
Inp	772.60		NIST
Inp	773.00		NIST
Inp	772.80		NIST
Inp	773.00		NIST
Inp	773.00		NIST
Inp	772.00		NIST
Inp	772.00		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	775.11		NIST
Inp	775.75		NIST
Inp	776.18		NIST
Inp	774.38		NIST
Inp	774.76		NIST
Inp	773.00		NIST
Inp	774.00		NIST
Inp	774.00		NIST
Inp	774.00		NIST
Inp	772.00		NIST
Inp	770.00		NIST
Inp	771.00		NIST
Inp	771.00		NIST
Inp	771.00		NIST
Inp	772.00		NIST
Inp	772.20		NIST
Inp	775.00		NIST
Inp	774.00		NIST
Inp	773.00		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	773.00		NIST
Inp	775.00		NIST
Inp	770.00		NIST
Inp	773.00		NIST
Inp	772.00		NIST
Inp	772.00		NIST
Inp	772.00		NIST
Inp	772.00		NIST
Inp	774.00		NIST
Inp	773.00		NIST
Inp	773.50		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	774.00		NIST
Inp	774.00		NIST
Inp	774.00		NIST
Inp	769.00		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	773.00		NIST
Inp	770.00		NIST
Inp	769.00		NIST
Inp	769.00		NIST
Inp	771.70		NIST
Inp	776.00		NIST
Inp	773.00		NIST
Inp	Outlier 783.00		NIST
Inp	774.30		NIST
Inp	769.27		NIST
Inp	769.73		NIST
Inp	Outlier 764.58		NIST
Inp	770.80		NIST
Inp	772.10		NIST
Inp	768.70		NIST
Inp	769.00		NIST
Inp	770.31		NIST
Inp	771.67		NIST
Inp	770.68		NIST
Inp	770.98		NIST
Inp	771.00		NIST
Inp	771.00		NIST
Inp	773.70		NIST
Inp	773.30		NIST
Inp	772.90		NIST
Inp	773.42		NIST
Inp	773.79		NIST
Inp	774.07		NIST
Inp	773.02		NIST
Inp	773.47		NIST
Inp	773.76		NIST
Inp	769.00		NIST
Inp	Outlier 767.00		NIST
Inp	Outlier 784.63		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	774.00		NIST
Inp	774.00		NIST
Inp	773.00		NIST
Inp	Outlier 765.00		NIST
Inp	775.00		NIST
Inp	771.00		NIST
Inp	774.00		NIST
Inp	772.20		NIST
Inp	773.00		NIST
Inp	775.00		NIST
Inp	770.00		NIST
Inp	777.00		NIST
Inp	Outlier 767.00		NIST
Inp	774.00		NIST
Inp	772.00		NIST
Inp	775.00		NIST
Inp	773.00		NIST
Inp	773.00		NIST
Inp	772.00		NIST
Inp	773.00		NIST
Inp	771.00		NIST
Inp	773.00		NIST
Inp	772.00		NIST
Inp	Outlier 766.00		NIST
Inp	775.00		NIST
Inp	769.00		NIST
Inp	774.00		NIST
Inp	777.00		NIST
Inp	Outlier 779.00		NIST
Inp	777.00		NIST
Inp	Outlier 779.00		NIST
Inp	773.00		NIST
Inp	Outlier 764.58		NIST
Inp	770.31		NIST
Inp	771.00		NIST
Inp	773.79		NIST
Inp	769.00		NIST
I	[764.00; 764.00]
I	764.00		NIST
I	764.00		NIST
S°gas	465.89 ± 0.84	J/mol×K	NIST
S°liquid	362.60	J/mol×K	NIST
Tboil	392.09	K	KDB
Tc	[563.60; 563.70]	K
Tc	563.60	K	KDB
Tc	563.60 ± 0.50	K	NIST
Tc	563.70	K	NIST
Tc	563.60 ± 0.40	K	NIST
Tfus	152.60	K	KDB
Ttriple	152.65 ± 0.01	K	NIST
Vc	[0.464; 0.464]	m3/kmol
Vc	0.464	m3/kmol	KDB
Vc	0.464	m3/kmol	NIST
Zc	0.2524940		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.14; 305.46]	J/mol×K	[382.00; 549.20]
T(K) Ideal gas heat capacity (J/mol×K) 240 260 280 300 400 450 500 550
Cp,gas	232.14	J/mol×K	382.00	Joback Calculated Property
Cp,gas	245.53	J/mol×K	409.87	Joback Calculated Property
Cp,gas	258.44	J/mol×K	437.73	Joback Calculated Property
Cp,gas	270.88	J/mol×K	465.60	Joback Calculated Property
Cp,gas	282.86	J/mol×K	493.46	Joback Calculated Property
Cp,gas	294.38	J/mol×K	521.33	Joback Calculated Property
Cp,gas	305.46	J/mol×K	549.20	Joback Calculated Property
Cp,liquid	[249.66; 250.20]	J/mol×K	[298.15; 298.15]
Cp,liquid	250.20	J/mol×K	298.15	NIST
Cp,liquid	249.66	J/mol×K	298.15	NIST
η	[0.0002373; 0.0105616]	Pa×s	[164.92; 382.00]
T(K) Dynamic viscosity (Pa×s) 0 2.00e-3 4.00e-3 6.00e-3 8.00e-3 0.01 200 250 300 350
η	0.0105616	Pa×s	164.92	Joback Calculated Property
η	0.0031758	Pa×s	201.10	Joback Calculated Property
η	0.0013776	Pa×s	237.28	Joback Calculated Property
η	0.0007454	Pa×s	273.46	Joback Calculated Property
η	0.0004656	Pa×s	309.64	Joback Calculated Property
η	0.0003209	Pa×s	345.82	Joback Calculated Property
η	0.0002373	Pa×s	382.00	Joback Calculated Property
ΔfusH	[11.67; 11.70]	kJ/mol	[152.60; 152.60]
ΔfusH	11.67	kJ/mol	152.60	NIST
ΔfusH	11.70	kJ/mol	152.60	NIST
ΔvapH	[33.66; 41.60]	kJ/mol	[262.00; 392.10]
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 34 36 38 40 42 300 350
ΔvapH	41.60	kJ/mol	262.00	NIST
ΔvapH	40.10	kJ/mol	339.50	NIST
ΔvapH	38.30	kJ/mol	354.50	NIST
ΔvapH	33.89	kJ/mol	392.10	KDB
ΔvapH	33.66	kJ/mol	392.10	NIST
n0	1.39610		298.15	KDB
ρl	706.00	kg/m3	293.00	KDB
γ	0.02	N/m	298.20	KDB
λ	[0.11; 0.13]	W/m×K	[259.08; 332.51]
T(K) Liquid thermal conductivity (W/m×K) 0.11 0.11 0.12 0.12 0.13 260 280 300 320
λ	0.13	W/m×K	259.08	Thermal...
λ	0.13	W/m×K	259.32	Thermal...
λ	0.13	W/m×K	259.58	Thermal...
λ	0.12	W/m×K	277.99	Thermal...
λ	0.12	W/m×K	278.23	Thermal...
λ	0.12	W/m×K	278.37	Thermal...
λ	0.12	W/m×K	297.36	Thermal...
λ	0.12	W/m×K	297.63	Thermal...
λ	0.11	W/m×K	297.91	Thermal...
λ	0.11	W/m×K	315.56	Thermal...
λ	0.11	W/m×K	315.84	Thermal...
λ	0.11	W/m×K	316.12	Thermal...
λ	0.11	W/m×K	331.93	Thermal...
λ	0.11	W/m×K	332.21	Thermal...
λ	0.11	W/m×K	332.51	Thermal...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[285.09; 418.68]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43862e+01
Coefficient B			-3.40203e+03
Coefficient C			-4.37910e+01
Temperature range, min.			285.09
Temperature range, max.			418.68
T(K) Vapor pressure (kPa) 0 50 100 150 200 300 350 400
Pvap	1.33	kPa	285.09	Calculated Property
Pvap	3.02	kPa	299.93	Calculated Property
Pvap	6.25	kPa	314.78	Calculated Property
Pvap	11.99	kPa	329.62	Calculated Property
Pvap	21.57	kPa	344.46	Calculated Property
Pvap	36.73	kPa	359.31	Calculated Property
Pvap	59.63	kPa	374.15	Calculated Property
Pvap	92.85	kPa	388.99	Calculated Property
Pvap	139.39	kPa	403.84	Calculated Property
Pvap	202.63	kPa	418.68	Calculated Property
Pvap	[4.80e-08; 2539.44]	kPa	[152.60; 563.67]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			9.08909e+01
Coefficient B			-7.77747e+03
Coefficient C			-1.13291e+01
Coefficient D			7.90061e-06
Temperature range, min.			152.60
Temperature range, max.			563.67
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 200 300 400 500
Pvap	4.80e-08	kPa	152.60	Calculated Property
Pvap	3.52e-04	kPa	198.27	Calculated Property
Pvap	0.06	kPa	243.95	Calculated Property
Pvap	1.62	kPa	289.62	Calculated Property
Pvap	14.95	kPa	335.30	Calculated Property
Pvap	73.51	kPa	380.97	Calculated Property
Pvap	242.62	kPa	426.65	Calculated Property
Pvap	618.02	kPa	472.32	Calculated Property
Pvap	1326.19	kPa	518.00	Calculated Property
Pvap	2539.44	kPa	563.67	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 3-methyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.