Chemical Properties of Heptane, 2,5,5-trimethyl- (CAS 1189-99-7)

InChI

InChI=1S/C10H22/c1-6-10(4,5)8-7-9(2)3/h9H,6-8H2,1-5H3

InChI Key

SOYLPZSOEXZMLE-UHFFFAOYSA-N

Formula

C10H22

SMILES

CCC(C)(C)CCC(C)C

Molecular Weight¹

142.28

CAS

1189-99-7

Other Names

• 2,5,5-Trimethylheptane

• 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).
• NFPA Fire : NFPA Fire Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-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	0.3785		Relay (1.0) Calculated Property
ΔfG°	33.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-276.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.72	kJ/mol	Joback Calculated Property
ΔvapH°	46.00	kJ/mol	NIST
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-5.51		Relay (1.0) Calculated Property
logPoct/wat	3.859		Crippen Calculated Property
McVol	151.760	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
Pc	2161.32	kPa	Joback Calculated Property
Inp	[890.00; 892.00]
Inp	892.00		NIST
Inp	891.70		NIST
Inp	892.00		NIST
Inp	890.00		NIST
Inp	892.00		NIST
Inp	892.00		NIST
Inp	892.00		NIST
Inp	890.00		NIST
Tboil	425.95 ± 0.50	K	NIST
Tc	599.14	K	Relay (1.0) Calculated Property
Tfus	175.77	K	Relay (1.0) Calculated Property
Vc	0.556	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.85; 537.24]	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			-3.23570e+01
Coefficient B			1.08560e+00
Coefficient C			-6.95200e-04
Coefficient D			1.79200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.85	J/mol×K	273.00	Calculated Property
Cp,gas	272.63	J/mol×K	353.78	Calculated Property
Cp,gas	322.82	J/mol×K	434.56	Calculated Property
Cp,gas	366.99	J/mol×K	515.33	Calculated Property
Cp,gas	405.70	J/mol×K	596.11	Calculated Property
Cp,gas	439.52	J/mol×K	676.89	Calculated Property
Cp,gas	469.02	J/mol×K	757.67	Calculated Property
Cp,gas	494.76	J/mol×K	838.44	Calculated Property
Cp,gas	517.32	J/mol×K	919.22	Calculated Property
Cp,gas	537.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0206027; 0.0002471]	Pa×s	[189.88; 420.85]	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			-1.19422e+01
Coefficient B			1.53040e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			189.88
Temperature range, max.			420.85
η	0.0206027	Pa×s	189.88	Calculated Property
η	0.0078915	Pa×s	215.54	Calculated Property
η	0.0037075	Pa×s	241.21	Calculated Property
η	0.0020142	Pa×s	266.87	Calculated Property
η	0.0012179	Pa×s	292.53	Calculated Property
η	0.0007987	Pa×s	318.20	Calculated Property
η	0.0005578	Pa×s	343.86	Calculated Property
η	0.0004095	Pa×s	369.53	Calculated Property
η	0.0003129	Pa×s	395.19	Calculated Property
η	0.0002471	Pa×s	420.85	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[311.72; 454.78]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40265e+01
Coefficient B			-3.40955e+03
Coefficient C			-6.35550e+01
Temperature range, min.			311.72
Temperature range, max.			454.78
Pvap	1.33	kPa	311.72	Calculated Property
Pvap	3.05	kPa	327.62	Calculated Property
Pvap	6.34	kPa	343.51	Calculated Property
Pvap	12.21	kPa	359.41	Calculated Property
Pvap	21.97	kPa	375.30	Calculated Property
Pvap	37.34	kPa	391.20	Calculated Property
Pvap	60.44	kPa	407.09	Calculated Property
Pvap	93.75	kPa	422.99	Calculated Property
Pvap	140.09	kPa	438.88	Calculated Property
Pvap	202.64	kPa	454.78	Calculated Property
Pvap	[1.36; 2219.42]	kPa	[312.15; 602.90]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			9.96426e+01
Coefficient B			-8.85031e+03
Coefficient C			-1.24821e+01
Coefficient D			7.28843e-06
Coefficient E			0.00000e+00
Temperature range, min.			312.15
Temperature range, max.			602.90
Pvap	1.36	kPa	312.15	Calculated Property
Pvap	6.64	kPa	344.46	Calculated Property
Pvap	23.28	kPa	376.76	Calculated Property
Pvap	64.14	kPa	409.07	Calculated Property
Pvap	147.83	kPa	441.37	Calculated Property
Pvap	298.08	kPa	473.68	Calculated Property
Pvap	543.18	kPa	505.98	Calculated Property
Pvap	916.47	kPa	538.29	Calculated Property
Pvap	1458.26	kPa	570.59	Calculated Property
Pvap	2219.42	kPa	602.90	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 2,5,5-trimethyl-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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